LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.56184 3.56184 3.56184 Created orthogonal box = (0 0 0) to (4.36234 2.5186 119.273) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.81645 5.0372 6.16928 Created 116 atoms 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 2 1 29 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff 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) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -455.16629 -455.16629 3530.1918 -3367.815 -3367.815 17326.205 -455.16629 0 100 -455.92918 -455.92918 -281.9852 -136.40808 -171.33529 -538.21224 -455.92918 0 200 -455.94168 -455.94168 30.326756 45.825161 37.543585 7.6115221 -455.94168 0 300 -456.22531 -456.22531 2505.0898 2615.9112 1065.2266 3834.1317 -456.22531 0 400 -456.68239 -456.68239 -1510.4578 -1053.893 -1730.1257 -1747.3548 -456.68239 0 500 -456.92062 -456.92062 935.33043 887.53293 1205.4376 713.02081 -456.92062 0 600 -456.94034 -456.94034 12.180941 44.982704 235.00856 -243.44844 -456.94034 0 700 -456.95566 -456.95566 -472.94688 70.93522 -633.28638 -856.48948 -456.95566 0 800 -456.96592 -456.96592 35.264682 76.981511 4.0469637 24.765571 -456.96592 0 900 -456.97086 -456.97086 139.82056 149.57555 320.11343 -50.2273 -456.97086 0 1000 -456.97821 -456.97821 -18.818122 -48.267675 -7.890143 -0.2965463 -456.97821 0 1100 -456.98005 -456.98005 -12.897928 -244.11257 393.69339 -188.2746 -456.98005 0 1200 -456.98226 -456.98226 -33.10779 -56.449201 -23.566696 -19.307473 -456.98226 0 1300 -456.98262 -456.98262 -23.090844 2.7237555 0.19038777 -72.186677 -456.98262 0 1400 -456.98275 -456.98275 -20.299345 -28.342082 3.8684721 -36.424427 -456.98275 0 1500 -456.98279 -456.98279 1.0758301 -11.284608 19.192155 -4.680056 -456.98279 0 1600 -456.98281 -456.98281 -6.3492365 3.9382267 -12.467781 -10.518155 -456.98281 0 1700 -456.98286 -456.98286 0.22170329 3.0590682 -1.8919138 -0.50204449 -456.98286 0 1800 -456.98286 -456.98286 -0.79661918 -1.3277651 -0.23584637 -0.82624609 -456.98286 0 1900 -456.98286 -456.98286 0.17870209 0.091395276 0.14065504 0.30405595 -456.98286 0 2000 -456.98286 -456.98286 -0.10557025 0.54769734 0.32204464 -1.1864527 -456.98286 0 2100 -456.98286 -456.98286 -0.23091037 -0.20446039 -0.28870176 -0.19956897 -456.98286 0 2200 -456.98286 -456.98286 -0.037707644 -0.070292537 -0.0058082439 -0.03702215 -456.98286 0 2287 -456.98286 -456.98286 0.0053331241 0.0030949609 0.0071289284 0.0057754829 -456.98286 0 Loop time of 26.4694 on 1 procs for 2287 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.166286211 -456.98285967 -456.98285967 Force two-norm initial, final = 16.3186 1.03854e-05 Force max component initial, final = 14.1714 5.81313e-06 Final line search alpha, max atom move = 1 5.81313e-06 Iterations, force evaluations = 2287 4573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.754 | 18.754 | 18.754 | 0.0 | 70.85 Neigh | 4.8071 | 4.8071 | 4.8071 | 0.0 | 18.16 Comm | 0.97496 | 0.97496 | 0.97496 | 0.0 | 3.68 Output | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.932 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4819 ave 4819 max 4819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 1006 Dangerous builds = 591 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 : 2287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2287 -455.04831 -455.04831 4017.935 4012.1633 -10501.085 18542.727 -455.04831 0 2300 -455.77644 -455.77644 -884.95935 -190.1424 -1137.5176 -1327.2181 -455.77644 0 2400 -456.70205 -456.70205 2518.8508 992.85729 5149.4708 1414.2243 -456.70205 0 2500 -456.93952 -456.93952 -223.60449 250.77232 -652.63952 -268.94626 -456.93952 0 2600 -456.96231 -456.96231 -223.6143 -30.349777 -477.60165 -162.89146 -456.96231 0 2700 -456.9657 -456.9657 21.442726 41.13573 15.842505 7.3499433 -456.9657 0 2800 -456.9673 -456.9673 -0.64413757 85.678188 -68.219129 -19.391472 -456.9673 0 2900 -456.96779 -456.96779 1.3716011 4.2906 13.195128 -13.370924 -456.96779 0 3000 -456.96802 -456.96802 -3.7779825 1.8976611 19.223231 -32.45484 -456.96802 0 3100 -456.96813 -456.96813 7.5239067 56.966693 -17.331333 -17.06364 -456.96813 0 3200 -456.96829 -456.96829 2.7929151 7.4624043 3.4424594 -2.5261183 -456.96829 0 3300 -456.96831 -456.96831 -8.6319186 -11.294294 -21.683835 7.0823729 -456.96831 0 3400 -456.96833 -456.96833 1.1245549 0.29207764 1.9630444 1.1185425 -456.96833 0 3500 -456.96833 -456.96833 -2.4201167 -11.583277 0.39406258 3.9288641 -456.96833 0 3600 -456.96833 -456.96833 -0.40116331 -0.099819636 -1.1676127 0.063942435 -456.96833 0 3700 -456.96833 -456.96833 0.11528189 0.90474016 -0.063773258 -0.49512122 -456.96833 0 3800 -456.96834 -456.96834 -0.20048057 2.4301336 -5.0494573 2.017882 -456.96834 0 3900 -456.96834 -456.96834 -4.9309516 -4.2407505 -5.7425392 -4.8095649 -456.96834 0 4000 -456.96834 -456.96834 -0.067016206 0.57883602 -0.31004505 -0.46983959 -456.96834 0 4100 -456.96834 -456.96834 -0.080385629 -0.05084081 -0.097811182 -0.092504896 -456.96834 0 4200 -456.96834 -456.96834 -0.00065861688 -0.00018971316 0.0038307977 -0.0056169352 -456.96834 0 4254 -456.96834 -456.96834 -0.038999789 -0.025394132 -0.030824497 -0.060780738 -456.96834 0 Loop time of 20.9158 on 1 procs for 1967 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.048307249 -456.968336999 -456.968336999 Force two-norm initial, final = 19.1691 5.99025e-05 Force max component initial, final = 15.1631 4.97003e-05 Final line search alpha, max atom move = 1 4.97003e-05 Iterations, force evaluations = 1967 3933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.24 | 16.24 | 16.24 | 0.0 | 77.65 Neigh | 2.5126 | 2.5126 | 2.5126 | 0.0 | 12.01 Comm | 0.85406 | 0.85406 | 0.85406 | 0.0 | 4.08 Output | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.308 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 526 Dangerous builds = 286 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4254 -456.96834 -456.96834 -0.038999789 -0.025394132 -0.030824497 -0.060780738 -456.96834 0 4295 -456.96834 -456.96834 6.6942367e-05 0.0003085838 3.8928849e-05 -0.00014668555 -456.96834 0 Loop time of 0.380398 on 1 procs for 41 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.968336999 -456.968336999 -456.968336999 Force two-norm initial, final = 5.97998e-05 6.18172e-07 Force max component initial, final = 4.97019e-05 2.52336e-07 Final line search alpha, max atom move = 1 2.52336e-07 Iterations, force evaluations = 41 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35164 | 0.35164 | 0.35164 | 0.0 | 92.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022531 | 0.022531 | 0.022531 | 0.0 | 5.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Other | | 0.006151 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 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 : 4295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4295 -456.95016 -456.95016 38.963208 -875.39942 830.78827 161.50077 -456.95016 0 4300 -456.95046 -456.95046 -114.48273 -32.655594 -122.10611 -188.68647 -456.95046 0 4400 -456.9505 -456.9505 3.2062906 2.4497904 6.2614128 0.90766873 -456.9505 0 4500 -456.9505 -456.9505 1.3833606 -1.2879701 2.8880391 2.5500128 -456.9505 0 4600 -456.9505 -456.9505 -0.21579246 -0.12671966 -0.51834709 -0.0023106394 -456.9505 0 4700 -456.9505 -456.9505 0.070723023 0.082130694 0.078445888 0.051592487 -456.9505 0 4800 -456.9505 -456.9505 1.124135e-05 9.1337956e-05 -8.0395589e-06 -4.9574346e-05 -456.9505 0 4900 -456.9505 -456.9505 1.149267e-06 -1.279959e-06 7.4618112e-06 -2.7340511e-06 -456.9505 0 4954 -456.9505 -456.9505 3.3797781e-07 -1.1677372e-07 8.8693789e-07 2.4376927e-07 -456.9505 0 Loop time of 6.25416 on 1 procs for 659 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 = -456.950164545 -456.950498947 -456.950498947 Force two-norm initial, final = 0.996962 7.73346e-10 Force max component initial, final = 0.715835 7.25032e-10 Final line search alpha, max atom move = 1 7.25032e-10 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3005 | 5.3005 | 5.3005 | 0.0 | 84.75 Neigh | 0.11705 | 0.11705 | 0.11705 | 0.0 | 1.87 Comm | 0.34146 | 0.34146 | 0.34146 | 0.0 | 5.46 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0013156 | 0.0013156 | 0.0013156 | 0.0 | 0.02 Other | | 0.4936 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4954 -456.90335 -456.90335 101.53743 -912.04303 798.99716 417.65817 -456.90335 0 5000 -456.90401 -456.90401 -11.810713 -55.390788 23.793812 -3.8351641 -456.90401 0 5100 -456.90403 -456.90403 -0.59288622 -1.0103222 1.7578542 -2.5261906 -456.90403 0 5200 -456.90403 -456.90403 1.7817952 1.9915327 2.1533494 1.2005033 -456.90403 0 5300 -456.90403 -456.90403 -0.11284453 -0.14451394 -0.1192325 -0.07478714 -456.90403 0 5400 -456.90403 -456.90403 -0.00073826368 -0.00040045456 -0.0018891424 7.480595e-05 -456.90403 0 5500 -456.90403 -456.90403 -4.4454357e-06 8.118264e-06 -2.2172145e-05 7.1757345e-07 -456.90403 0 5553 -456.90403 -456.90403 6.6279235e-08 -2.5032598e-07 7.4711594e-07 -2.9795226e-07 -456.90403 0 Loop time of 5.77746 on 1 procs for 599 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 = -456.903349094 -456.904029714 -456.904029714 Force two-norm initial, final = 1.05509 9.40187e-10 Force max component initial, final = 0.745815 6.10784e-10 Final line search alpha, max atom move = 1 6.10784e-10 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.836 | 4.836 | 4.836 | 0.0 | 83.70 Neigh | 0.20949 | 0.20949 | 0.20949 | 0.0 | 3.63 Comm | 0.22553 | 0.22553 | 0.22553 | 0.0 | 3.90 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.02 Other | | 0.5051 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5553 -456.84174 -456.84174 -120.33098 -1205.4441 466.7978 377.65339 -456.84174 0 5600 -456.84247 -456.84247 7.6881597 -40.366191 -8.5139374 71.944607 -456.84247 0 5700 -456.84249 -456.84249 -3.6550599 -7.8635522 -1.3927666 -1.708861 -456.84249 0 5800 -456.84249 -456.84249 -5.3156924 -2.8754137 -9.2866152 -3.7850484 -456.84249 0 5900 -456.84249 -456.84249 0.8315303 -1.3709345 2.1527296 1.7127957 -456.84249 0 6000 -456.84249 -456.84249 0.47206698 0.44455179 0.60021132 0.37143784 -456.84249 0 6100 -456.84249 -456.84249 0.089140244 0.17758045 0.18482634 -0.094986057 -456.84249 0 6200 -456.84249 -456.84249 0.11703666 0.38538604 0.057923998 -0.092200069 -456.84249 0 6300 -456.84249 -456.84249 -0.0028006604 0.039612588 0.0074046883 -0.055419258 -456.84249 0 6400 -456.84249 -456.84249 0.012094092 -0.070974728 0.020914437 0.086342569 -456.84249 0 6500 -456.84249 -456.84249 0.0020028975 0.011373963 -0.0047703659 -0.00059490497 -456.84249 0 6600 -456.84249 -456.84249 1.9887839e-05 -0.00021649086 0.00014945799 0.00012669639 -456.84249 0 6700 -456.84249 -456.84249 2.9815804e-08 2.7410906e-08 1.8549873e-08 4.3486633e-08 -456.84249 0 6782 -456.84249 -456.84249 -6.3342182e-09 2.6348879e-09 -5.8086598e-09 -1.5828883e-08 -456.84249 0 Loop time of 11.6846 on 1 procs for 1229 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.841735665 -456.84249364 -456.84249364 Force two-norm initial, final = 1.10953 1.59618e-11 Force max component initial, final = 0.985796 1.29421e-11 Final line search alpha, max atom move = 1 1.29421e-11 Iterations, force evaluations = 1229 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.043 | 10.043 | 10.043 | 0.0 | 85.95 Neigh | 0.21237 | 0.21237 | 0.21237 | 0.0 | 1.82 Comm | 0.31364 | 0.31364 | 0.31364 | 0.0 | 2.68 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.043321 | 0.043321 | 0.043321 | 0.0 | 0.37 Other | | 1.072 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6782 -456.77621 -456.77621 44.896999 -830.72979 492.4977 472.92308 -456.77621 0 6800 -456.77709 -456.77709 16.217872 1.7621162 11.420266 35.471235 -456.77709 0 6900 -456.77725 -456.77725 -1.2569099 -0.36376259 -1.9656503 -1.4413168 -456.77725 0 7000 -456.77725 -456.77725 -0.06647849 1.0369031 1.2408997 -2.4772383 -456.77725 0 7100 -456.77725 -456.77725 0.095773392 0.10695512 0.097034236 0.083330821 -456.77725 0 7200 -456.77725 -456.77725 -0.0034846442 -0.0059458896 -0.0045888372 8.079422e-05 -456.77725 0 7300 -456.77725 -456.77725 -9.5309915e-05 -0.00068752364 0.00070406838 -0.00030247449 -456.77725 0 7338 -456.77725 -456.77725 -0.00029988797 -0.00068660613 -0.0012133687 0.0010003109 -456.77725 0 Loop time of 5.41537 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 = -456.776209872 -456.777252349 -456.777252349 Force two-norm initial, final = 0.894094 1.40975e-06 Force max component initial, final = 0.679315 9.92088e-07 Final line search alpha, max atom move = 1 9.92088e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5663 | 4.5663 | 4.5663 | 0.0 | 84.32 Neigh | 0.22402 | 0.22402 | 0.22402 | 0.0 | 4.14 Comm | 0.1372 | 0.1372 | 0.1372 | 0.0 | 2.53 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.02 Other | | 0.4865 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7338 -456.71702 -456.71702 30.802727 -708.29603 369.96965 430.73455 -456.71702 0 7400 -456.71771 -456.71771 16.452564 5.6473914 35.078465 8.6318362 -456.71771 0 7500 -456.71772 -456.71772 0.73347883 -3.1432917 -0.73434787 6.078076 -456.71772 0 7600 -456.71772 -456.71772 2.2471259 0.62516135 2.4978065 3.6184098 -456.71772 0 7700 -456.71772 -456.71772 0.14930612 2.3521734 0.3391605 -2.2434155 -456.71772 0 7800 -456.71772 -456.71772 0.031231531 -0.22705872 0.27318161 0.0475717 -456.71772 0 7900 -456.71772 -456.71772 0.001854016 0.0051585619 0.00043510499 -3.1618976e-05 -456.71772 0 7957 -456.71772 -456.71772 -0.00035950199 -0.00072228616 -0.00077326251 0.00041704271 -456.71772 0 Loop time of 5.90194 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 = -456.717017888 -456.717722708 -456.717722708 Force two-norm initial, final = 0.757366 1.00062e-06 Force max component initial, final = 0.579252 6.32302e-07 Final line search alpha, max atom move = 1 6.32302e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1986 | 5.1986 | 5.1986 | 0.0 | 88.08 Neigh | 0.20219 | 0.20219 | 0.20219 | 0.0 | 3.43 Comm | 0.090222 | 0.090222 | 0.090222 | 0.0 | 1.53 Output | 0.020631 | 0.020631 | 0.020631 | 0.0 | 0.35 Modify | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 0.02 Other | | 0.3891 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7957 -456.66773 -456.66773 105.95767 -529.07578 370.91669 476.03211 -456.66773 0 8000 -456.66829 -456.66829 0.240054 5.2225597 4.0221283 -8.524526 -456.66829 0 8100 -456.66831 -456.66831 -1.2659702 1.3599464 -0.74666375 -4.4111933 -456.66831 0 8200 -456.66831 -456.66831 -0.52088589 -0.47258118 0.38573411 -1.4758106 -456.66831 0 8300 -456.66831 -456.66831 -0.15932951 0.4160938 -0.29272113 -0.60136121 -456.66831 0 8400 -456.66831 -456.66831 0.019301454 -0.075903466 -0.03014225 0.16395008 -456.66831 0 8421 -456.66831 -456.66831 -0.0077155147 -0.01925528 -0.002549369 -0.0013418946 -456.66831 0 Loop time of 4.52898 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 = -456.667728419 -456.668313896 -456.668313896 Force two-norm initial, final = 0.668854 1.87806e-05 Force max component initial, final = 0.432693 1.57515e-05 Final line search alpha, max atom move = 1 1.57515e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7143 | 3.7143 | 3.7143 | 0.0 | 82.01 Neigh | 0.16279 | 0.16279 | 0.16279 | 0.0 | 3.59 Comm | 0.12376 | 0.12376 | 0.12376 | 0.0 | 2.73 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.02 Other | | 0.527 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8421 -456.63374 -456.63374 -114.37466 -364.40867 213.73156 -192.44688 -456.63374 0 8500 -456.63408 -456.63408 1.7265626 6.1351381 1.6558201 -2.6112703 -456.63408 0 8600 -456.63412 -456.63412 1.7281655 2.1225061 3.7256784 -0.66368808 -456.63412 0 8700 -456.63412 -456.63412 -0.24282534 1.0792148 0.75301666 -2.5607075 -456.63412 0 8800 -456.63412 -456.63412 0.0051810581 -0.065444683 0.096222311 -0.015234453 -456.63412 0 8900 -456.63412 -456.63412 0.074758713 0.051866679 0.056727671 0.11568179 -456.63412 0 8951 -456.63412 -456.63412 -0.021274549 0.0073445319 -0.027424246 -0.043743933 -456.63412 0 Loop time of 5.27896 on 1 procs for 530 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 = -456.633740855 -456.634118301 -456.634118301 Force two-norm initial, final = 0.388438 4.28832e-05 Force max component initial, final = 0.298042 3.57768e-05 Final line search alpha, max atom move = 1 3.57768e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5205 | 4.5205 | 4.5205 | 0.0 | 85.63 Neigh | 0.29652 | 0.29652 | 0.29652 | 0.0 | 5.62 Comm | 0.09163 | 0.09163 | 0.09163 | 0.0 | 1.74 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.02 Other | | 0.369 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25120 ave 25120 max 25120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25120 Ave neighs/atom = 216.552 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8951 -456.61846 -456.61846 36.074771 -125.72502 95.795564 138.15377 -456.61846 0 9000 -456.61851 -456.61851 -12.788999 -32.482519 -12.461614 6.5771366 -456.61851 0 9100 -456.61851 -456.61851 -0.049836806 1.0946799 0.22448864 -1.4686789 -456.61851 0 9200 -456.61851 -456.61851 -0.88102993 -0.92859296 -0.70696708 -1.0075298 -456.61851 0 9300 -456.61851 -456.61851 -0.036655255 -0.067258248 0.22316248 -0.26587 -456.61851 0 9400 -456.61851 -456.61851 4.4745476e-07 1.3004421e-05 -5.6396499e-06 -6.0224072e-06 -456.61851 0 9500 -456.61851 -456.61851 -4.6677209e-08 -4.0012952e-08 -5.6665287e-08 -4.335339e-08 -456.61851 0 9600 -456.61851 -456.61851 -2.3803225e-08 -2.5320435e-08 -2.2482345e-08 -2.3606894e-08 -456.61851 0 9680 -456.61851 -456.61851 1.2282775e-09 1.5465338e-08 2.3570325e-09 -1.4137538e-08 -456.61851 0 Loop time of 6.8863 on 1 procs for 729 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 = -456.618456052 -456.618509778 -456.618509778 Force two-norm initial, final = 0.176005 1.75118e-11 Force max component initial, final = 0.112986 1.26488e-11 Final line search alpha, max atom move = 1 1.26488e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8109 | 5.8109 | 5.8109 | 0.0 | 84.38 Neigh | 0.050661 | 0.050661 | 0.050661 | 0.0 | 0.74 Comm | 0.1925 | 0.1925 | 0.1925 | 0.0 | 2.80 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.02188 | 0.02188 | 0.02188 | 0.0 | 0.32 Other | | 0.81 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9680 -456.62375 -456.62375 -261.12867 -60.796384 -66.731808 -655.85783 -456.62375 0 9700 -456.62403 -456.62403 -29.206502 -55.184161 -11.999114 -20.436232 -456.62403 0 9800 -456.62416 -456.62416 -3.6422048 -2.3445037 0.0080289953 -8.5901398 -456.62416 0 9900 -456.62417 -456.62417 1.1468331 -6.1640516 8.8384969 0.7660539 -456.62417 0 10000 -456.62417 -456.62417 0.013144799 -0.16401579 -0.068622242 0.27207243 -456.62417 0 10100 -456.62417 -456.62417 0.00023150262 2.6498187e-05 0.00019295603 0.00047505364 -456.62417 0 10200 -456.62417 -456.62417 -2.8192334e-08 -1.0207793e-06 4.7587981e-07 4.6032253e-07 -456.62417 0 10300 -456.62417 -456.62417 1.6676043e-08 6.836272e-08 -4.8981949e-09 -1.3436395e-08 -456.62417 0 10400 -456.62417 -456.62417 4.33322e-09 -3.2405353e-09 1.9925966e-08 -3.6857706e-09 -456.62417 0 10421 -456.62417 -456.62417 2.258513e-08 4.5458885e-08 6.7586675e-09 1.5537838e-08 -456.62417 0 Loop time of 7.29467 on 1 procs for 741 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 = -456.623752211 -456.624170159 -456.624170159 Force two-norm initial, final = 0.543848 3.98699e-11 Force max component initial, final = 0.536389 3.71731e-11 Final line search alpha, max atom move = 1 3.71731e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1077 | 6.1077 | 6.1077 | 0.0 | 83.73 Neigh | 0.25337 | 0.25337 | 0.25337 | 0.0 | 3.47 Comm | 0.23778 | 0.23778 | 0.23778 | 0.0 | 3.26 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0015173 | 0.0015173 | 0.0015173 | 0.0 | 0.02 Other | | 0.694 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10421 -456.65035 -456.65035 -116.63386 172.8226 -186.34995 -336.37424 -456.65035 0 10500 -456.65057 -456.65057 -1.9667421 -0.94393364 -1.7483792 -3.2079136 -456.65057 0 10600 -456.65058 -456.65058 0.93085575 0.79272014 3.2520459 -1.2521988 -456.65058 0 10700 -456.65058 -456.65058 -0.17991793 0.040860348 -0.33543671 -0.24517743 -456.65058 0 10800 -456.65058 -456.65058 0.00062248114 -0.0034377245 -0.0017414818 0.0070466497 -456.65058 0 10864 -456.65058 -456.65058 0.00030369765 0.00024709168 -0.0021181599 0.0027821612 -456.65058 0 Loop time of 4.3608 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 = -456.650354725 -456.65057887 -456.65057887 Force two-norm initial, final = 0.353073 2.91177e-06 Force max component initial, final = 0.275061 2.27508e-06 Final line search alpha, max atom move = 1 2.27508e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6256 | 3.6256 | 3.6256 | 0.0 | 83.14 Neigh | 0.20718 | 0.20718 | 0.20718 | 0.0 | 4.75 Comm | 0.16365 | 0.16365 | 0.16365 | 0.0 | 3.75 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.02 Other | | 0.3634 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10864 -456.69345 -456.69345 -87.344854 479.70951 -322.6393 -419.10477 -456.69345 0 10900 -456.6939 -456.6939 3.4322429 2.5962841 0.42960363 7.2708409 -456.6939 0 11000 -456.69392 -456.69392 2.010981 1.42017 3.890814 0.72195911 -456.69392 0 11100 -456.69392 -456.69392 1.3068448 1.7895698 0.54649637 1.5844683 -456.69392 0 11200 -456.69392 -456.69392 0.022362649 0.018347336 -0.54294836 0.59168897 -456.69392 0 11300 -456.69392 -456.69392 0.00042255853 0.00026775661 0.0026058441 -0.0016059251 -456.69392 0 11400 -456.69392 -456.69392 1.5727928e-06 6.6117115e-05 -0.0001608839 9.9485165e-05 -456.69392 0 11401 -456.69392 -456.69392 8.6121898e-06 3.1784564e-05 6.8000894e-06 -1.2748084e-05 -456.69392 0 Loop time of 5.21999 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 = -456.693452277 -456.693923606 -456.693923606 Force two-norm initial, final = 0.595166 3.19103e-08 Force max component initial, final = 0.392243 2.59833e-08 Final line search alpha, max atom move = 1 2.59833e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.434 | 4.434 | 4.434 | 0.0 | 84.94 Neigh | 0.12726 | 0.12726 | 0.12726 | 0.0 | 2.44 Comm | 0.23376 | 0.23376 | 0.23376 | 0.0 | 4.48 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.021505 | 0.021505 | 0.021505 | 0.0 | 0.41 Other | | 0.4032 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11401 -456.74831 -456.74831 -141.01279 569.88215 -451.1567 -541.76381 -456.74831 0 11500 -456.74911 -456.74911 -10.141742 -15.765606 -1.4583334 -13.201287 -456.74911 0 11600 -456.74911 -456.74911 0.26275871 0.099166811 0.11455358 0.57455573 -456.74911 0 11700 -456.74911 -456.74911 -0.018378209 0.089363197 0.017315534 -0.16181336 -456.74911 0 11800 -456.74911 -456.74911 -8.9909854e-05 -0.00028246118 -1.769032e-06 1.4500647e-05 -456.74911 0 11816 -456.74911 -456.74911 -0.019602466 -0.0229169 -0.024576117 -0.01131438 -456.74911 0 Loop time of 4.14526 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 = -456.748309031 -456.74911031 -456.74911031 Force two-norm initial, final = 0.756405 2.93564e-05 Force max component initial, final = 0.46595 2.00955e-05 Final line search alpha, max atom move = 1 2.00955e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5328 | 3.5328 | 3.5328 | 0.0 | 85.22 Neigh | 0.23197 | 0.23197 | 0.23197 | 0.0 | 5.60 Comm | 0.1423 | 0.1423 | 0.1423 | 0.0 | 3.43 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.02 Other | | 0.2373 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11816 -456.80993 -456.80993 -153.9273 702.21159 -568.77337 -595.22011 -456.80993 0 11900 -456.81094 -456.81094 -7.2859141 -22.768549 -0.49895184 1.4097585 -456.81094 0 12000 -456.81094 -456.81094 0.31039117 0.30499425 0.59440145 0.031777811 -456.81094 0 12100 -456.81094 -456.81094 -1.3527716 -1.7370825 -1.1342319 -1.1870005 -456.81094 0 12200 -456.81094 -456.81094 -0.0030365508 -0.0046683858 -0.0004821804 -0.0039590862 -456.81094 0 12224 -456.81094 -456.81094 0.00048326579 -0.00096542111 -8.2129315e-05 0.0024973478 -456.81094 0 Loop time of 4.22463 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 = -456.809926964 -456.810942791 -456.810942791 Force two-norm initial, final = 0.900313 2.82857e-06 Force max component initial, final = 0.574099 2.04188e-06 Final line search alpha, max atom move = 1 2.04188e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3289 | 3.3289 | 3.3289 | 0.0 | 78.80 Neigh | 0.42899 | 0.42899 | 0.42899 | 0.0 | 10.15 Comm | 0.10272 | 0.10272 | 0.10272 | 0.0 | 2.43 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.021223 | 0.021223 | 0.021223 | 0.0 | 0.50 Other | | 0.3427 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 69 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12224 -456.86922 -456.86922 -52.476377 991.20218 -608.13868 -540.49263 -456.86922 0 12300 -456.87046 -456.87046 9.2861281 -12.776169 14.353779 26.280774 -456.87046 0 12400 -456.87053 -456.87053 -0.23209628 2.5461712 -4.7404225 1.4979624 -456.87053 0 12500 -456.87054 -456.87054 0.12270962 1.3603512 -0.7002562 -0.29196618 -456.87054 0 12600 -456.87054 -456.87054 0.0023690276 0.0071857414 0.034855399 -0.034934057 -456.87054 0 12700 -456.87054 -456.87054 0.00067626644 0.0061666077 -0.026404087 0.022266279 -456.87054 0 12800 -456.87054 -456.87054 6.2557521e-07 -3.1206557e-05 6.3298603e-06 2.6753423e-05 -456.87054 0 12900 -456.87054 -456.87054 -6.6679664e-09 -3.766029e-08 2.195477e-08 -4.2983795e-09 -456.87054 0 13000 -456.87054 -456.87054 -2.7526387e-08 -8.8873344e-08 4.5513857e-08 -3.9219672e-08 -456.87054 0 13042 -456.87054 -456.87054 -9.741367e-09 7.2402746e-09 -1.5617606e-08 -2.0846769e-08 -456.87054 0 Loop time of 8.20527 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 = -456.869221033 -456.870535729 -456.870535729 Force two-norm initial, final = 1.05957 2.46454e-11 Force max component initial, final = 0.810293 1.70428e-11 Final line search alpha, max atom move = 1 1.70428e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7449 | 6.7449 | 6.7449 | 0.0 | 82.20 Neigh | 0.44874 | 0.44874 | 0.44874 | 0.0 | 5.47 Comm | 0.14523 | 0.14523 | 0.14523 | 0.0 | 1.77 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.017923 | 0.017923 | 0.017923 | 0.0 | 0.22 Other | | 0.8482 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25149 ave 25149 max 25149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25149 Ave neighs/atom = 216.802 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13042 -456.91793 -456.91793 -30.524558 1039.2149 -703.73786 -427.05066 -456.91793 0 13100 -456.91865 -456.91865 -3.3920698 0.086975437 -4.5563655 -5.7068195 -456.91865 0 13200 -456.91868 -456.91868 3.5257695 1.4713106 8.1390531 0.96694465 -456.91868 0 13300 -456.91868 -456.91868 0.033773484 -0.077136169 0.42010518 -0.24164856 -456.91868 0 13400 -456.91868 -456.91868 0.010996756 -0.25833068 0.32578077 -0.034459826 -456.91868 0 13500 -456.91868 -456.91868 0.0035919945 0.0014334745 0.0043103885 0.0050321203 -456.91868 0 13600 -456.91868 -456.91868 0.00011519997 0.00013774507 0.00013003408 7.7820756e-05 -456.91868 0 13700 -456.91868 -456.91868 1.2288195e-08 -8.9562099e-08 5.7969906e-08 6.8456778e-08 -456.91868 0 13748 -456.91868 -456.91868 6.3400281e-07 5.711598e-07 6.5607309e-07 6.7477553e-07 -456.91868 0 Loop time of 6.957 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.917926152 -456.918676227 -456.918676227 Force two-norm initial, final = 1.09063 9.03072e-10 Force max component initial, final = 0.849397 5.51586e-10 Final line search alpha, max atom move = 1 5.51586e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1359 | 6.1359 | 6.1359 | 0.0 | 88.20 Neigh | 0.22588 | 0.22588 | 0.22588 | 0.0 | 3.25 Comm | 0.1541 | 0.1541 | 0.1541 | 0.0 | 2.22 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0014143 | 0.0014143 | 0.0014143 | 0.0 | 0.02 Other | | 0.4394 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13748 -456.94251 -456.94251 -171.75634 743.62948 -879.7418 -379.1567 -456.94251 0 13800 -456.943 -456.943 -4.2481372 -9.001862 4.5233599 -8.2659096 -456.943 0 13900 -456.94301 -456.94301 1.4042492 5.3846933 0.0081356504 -1.1800814 -456.94301 0 14000 -456.94301 -456.94301 -0.33801902 0.76928637 -1.0575029 -0.72584056 -456.94301 0 14100 -456.94301 -456.94301 -0.015841194 -0.022707083 -0.005762183 -0.019054315 -456.94301 0 14200 -456.94301 -456.94301 -0.002572019 -0.0021791559 -0.0029210714 -0.0026158296 -456.94301 0 14292 -456.94301 -456.94301 2.795115e-06 1.3676666e-05 4.1106898e-06 -9.402011e-06 -456.94301 0 Loop time of 5.35993 on 1 procs for 544 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 = -456.942513687 -456.943013587 -456.943013587 Force two-norm initial, final = 0.994448 1.57358e-08 Force max component initial, final = 0.719039 1.11734e-08 Final line search alpha, max atom move = 1 1.11734e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3312 | 4.3312 | 4.3312 | 0.0 | 80.81 Neigh | 0.25486 | 0.25486 | 0.25486 | 0.0 | 4.75 Comm | 0.16927 | 0.16927 | 0.16927 | 0.0 | 3.16 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.021411 | 0.021411 | 0.021411 | 0.0 | 0.40 Other | | 0.583 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14292 -456.93546 -456.93546 14.510613 826.21749 -853.96387 71.278216 -456.93546 0 14300 -456.93582 -456.93582 130.31649 87.952628 196.87672 106.12013 -456.93582 0 14400 -456.9359 -456.9359 0.33531196 2.5068224 -3.0716272 1.5707406 -456.9359 0 14500 -456.93592 -456.93592 -5.203142 -7.6294623 -2.426963 -5.5530008 -456.93592 0 14600 -456.93592 -456.93592 0.2298446 0.6905298 0.48297718 -0.48397317 -456.93592 0 14700 -456.93592 -456.93592 0.00083162238 -0.0029938377 0.0018627812 0.0036259236 -456.93592 0 14800 -456.93592 -456.93592 -5.4534483e-05 -5.6565932e-05 -4.2970793e-05 -6.4066723e-05 -456.93592 0 14809 -456.93592 -456.93592 2.1419611e-05 4.9561816e-05 3.4633802e-05 -1.9936786e-05 -456.93592 0 Loop time of 5.21433 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 = -456.935464974 -456.935915778 -456.935915778 Force two-norm initial, final = 0.974492 7.0027e-08 Force max component initial, final = 0.697904 4.04906e-08 Final line search alpha, max atom move = 1 4.04906e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.191 | 4.191 | 4.191 | 0.0 | 80.37 Neigh | 0.29092 | 0.29092 | 0.29092 | 0.0 | 5.58 Comm | 0.22592 | 0.22592 | 0.22592 | 0.0 | 4.33 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.037624 | 0.037624 | 0.037624 | 0.0 | 0.72 Other | | 0.4686 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14809 -456.88714 -456.88714 221.7151 843.76755 -788.18412 609.56186 -456.88714 0 14900 -456.88813 -456.88813 6.8505153 1.4239586 10.486225 8.6413629 -456.88813 0 15000 -456.88813 -456.88813 -0.20440767 -1.824931 3.3795474 -2.1678394 -456.88813 0 15100 -456.88813 -456.88813 -0.28882738 -1.2104283 -0.033545953 0.37749209 -456.88813 0 15200 -456.88813 -456.88813 0.20740752 0.00029006603 0.3745164 0.24741608 -456.88813 0 15300 -456.88813 -456.88813 -0.021528104 -0.028421759 -0.0060600688 -0.030102483 -456.88813 0 15400 -456.88813 -456.88813 -0.00060410954 0.00020034321 0.0035045063 -0.0055171781 -456.88813 0 15500 -456.88813 -456.88813 1.2195307e-05 1.7376879e-05 3.821385e-05 -1.9004809e-05 -456.88813 0 15600 -456.88813 -456.88813 -2.8013945e-08 -1.7467108e-08 -7.2603222e-09 -5.9314403e-08 -456.88813 0 15700 -456.88813 -456.88813 -3.2586772e-08 -4.2194248e-08 -2.6385636e-08 -2.9180432e-08 -456.88813 0 15719 -456.88813 -456.88813 -1.2225978e-08 -1.5633328e-08 -1.1567552e-08 -9.4770535e-09 -456.88813 0 Loop time of 8.70651 on 1 procs for 910 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 = -456.887141912 -456.88813087 -456.88813087 Force two-norm initial, final = 1.07709 2.1852e-11 Force max component initial, final = 0.689576 1.2774e-11 Final line search alpha, max atom move = 1 1.2774e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3407 | 7.3407 | 7.3407 | 0.0 | 84.31 Neigh | 0.12419 | 0.12419 | 0.12419 | 0.0 | 1.43 Comm | 0.40715 | 0.40715 | 0.40715 | 0.0 | 4.68 Output | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.00 Modify | 0.0017624 | 0.0017624 | 0.0017624 | 0.0 | 0.02 Other | | 0.8324 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15719 -456.79239 -456.79239 62.951217 169.74746 -853.43916 872.54534 -456.79239 0 15800 -456.79447 -456.79447 -24.913212 -6.9739788 -74.905675 7.1400167 -456.79447 0 15900 -456.79452 -456.79452 -13.797759 -19.817901 -6.8758359 -14.699539 -456.79452 0 16000 -456.79452 -456.79452 -2.1649962 3.7504758 -1.9403812 -8.3050833 -456.79452 0 16100 -456.79452 -456.79452 -0.80057005 -0.92592802 -0.74897995 -0.72680219 -456.79452 0 16200 -456.79452 -456.79452 -0.00010424997 0.0032812384 -0.0011402171 -0.0024537712 -456.79452 0 16255 -456.79452 -456.79452 4.6183813e-05 -0.00018871781 1.9750327e-05 0.00030751892 -456.79452 0 Loop time of 5.40985 on 1 procs for 536 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 = -456.79239147 -456.79452253 -456.79452253 Force two-norm initial, final = 1.03799 1.10445e-06 Force max component initial, final = 0.713181 2.70095e-07 Final line search alpha, max atom move = 1 2.70095e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5851 | 4.5851 | 4.5851 | 0.0 | 84.75 Neigh | 0.25125 | 0.25125 | 0.25125 | 0.0 | 4.64 Comm | 0.11352 | 0.11352 | 0.11352 | 0.0 | 2.10 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 0.02 Other | | 0.4587 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16255 -456.6517 -456.6517 286.56872 216.9538 -721.61913 1364.3715 -456.6517 0 16300 -456.65626 -456.65626 0.34806978 -54.157838 -67.199409 122.40146 -456.65626 0 16400 -456.65653 -456.65653 -3.3632739 -6.5211162 -5.8049423 2.2362368 -456.65653 0 16500 -456.65653 -456.65653 2.9796706 4.2846255 3.6404544 1.0139319 -456.65653 0 16600 -456.65653 -456.65653 -0.56910245 -0.46376212 -0.44858115 -0.79496408 -456.65653 0 16700 -456.65653 -456.65653 -0.0085442563 -0.0055883429 -0.0081487801 -0.011895646 -456.65653 0 16800 -456.65653 -456.65653 -8.8618616e-05 -0.00058053419 -0.0011996249 0.0015143032 -456.65653 0 16880 -456.65653 -456.65653 -5.1313953e-07 -6.4232325e-07 7.3158641e-06 -8.2129594e-06 -456.65653 0 Loop time of 6.22638 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 = -456.651696824 -456.656530698 -456.656530698 Force two-norm initial, final = 1.33087 1.20831e-08 Force max component initial, final = 1.1153 6.71252e-09 Final line search alpha, max atom move = 1 6.71252e-09 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4005 | 5.4005 | 5.4005 | 0.0 | 86.74 Neigh | 0.39295 | 0.39295 | 0.39295 | 0.0 | 6.31 Comm | 0.14651 | 0.14651 | 0.14651 | 0.0 | 2.35 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.02 Other | | 0.285 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4794 ave 4794 max 4794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16880 -456.47282 -456.47282 373.88916 -18.847059 -626.67558 1767.1901 -456.47282 0 16900 -456.47939 -456.47939 45.702368 -0.84862263 -3.7123435 141.66807 -456.47939 0 17000 -456.48057 -456.48057 0.83029958 -10.650937 13.902961 -0.76112517 -456.48057 0 17100 -456.48059 -456.48059 -6.0161057 -5.0769769 -3.2238665 -9.7474739 -456.48059 0 17200 -456.48059 -456.48059 -1.2403383 -2.0411029 -1.1421801 -0.53773172 -456.48059 0 17300 -456.48059 -456.48059 0.47477821 0.36022388 -0.3031175 1.3672283 -456.48059 0 17400 -456.48059 -456.48059 -0.0003650987 0.00045223335 -0.00077801963 -0.00076950983 -456.48059 0 17427 -456.48059 -456.48059 9.9409604e-05 0.00053642363 -0.0014350266 0.0011968318 -456.48059 0 Loop time of 5.57538 on 1 procs for 547 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.472816774 -456.480590586 -456.480590586 Force two-norm initial, final = 1.61002 1.66744e-06 Force max component initial, final = 1.44492 1.17386e-06 Final line search alpha, max atom move = 1 1.17386e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5663 | 4.5663 | 4.5663 | 0.0 | 81.90 Neigh | 0.3998 | 0.3998 | 0.3998 | 0.0 | 7.17 Comm | 0.10642 | 0.10642 | 0.10642 | 0.0 | 1.91 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.017413 | 0.017413 | 0.017413 | 0.0 | 0.31 Other | | 0.4852 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 79 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17427 -456.26827 -456.26827 436.68144 -231.89829 -524.96253 2066.9051 -456.26827 0 17500 -456.27787 -456.27787 61.065621 62.15702 30.11893 90.920911 -456.27787 0 17600 -456.27812 -456.27812 10.03213 33.165536 -10.330928 7.2617838 -456.27812 0 17700 -456.27812 -456.27812 -3.0420693 -5.3765555 -9.9669858 6.2173336 -456.27812 0 17800 -456.27813 -456.27813 0.56314696 2.5899324 0.34278856 -1.2432801 -456.27813 0 17900 -456.27813 -456.27813 0.13381123 0.07426033 0.23039331 0.096780057 -456.27813 0 17926 -456.27813 -456.27813 0.0001812671 0.0050834612 0.0018580994 -0.0063977592 -456.27813 0 Loop time of 5.25593 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 = -456.26827216 -456.278126063 -456.278126063 Force two-norm initial, final = 1.84455 1.2096e-05 Force max component initial, final = 1.69043 5.23107e-06 Final line search alpha, max atom move = 1 5.23107e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0256 | 4.0256 | 4.0256 | 0.0 | 76.59 Neigh | 0.42854 | 0.42854 | 0.42854 | 0.0 | 8.15 Comm | 0.16713 | 0.16713 | 0.16713 | 0.0 | 3.18 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.021379 | 0.021379 | 0.021379 | 0.0 | 0.41 Other | | 0.6131 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 Neighbor list builds = 103 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17926 -456.05072 -456.05072 535.3637 -296.63493 -426.8658 2329.5918 -456.05072 0 18000 -456.06205 -456.06205 21.761279 25.642774 12.02764 27.613423 -456.06205 0 18100 -456.06219 -456.06219 14.329053 -3.0736731 28.400315 17.660517 -456.06219 0 18200 -456.06219 -456.06219 1.7736268 1.6181055 4.2073857 -0.50461069 -456.06219 0 18300 -456.06219 -456.06219 -0.035732679 0.036570446 0.42653026 -0.57029874 -456.06219 0 18400 -456.06219 -456.06219 -0.00035864085 -0.0012961196 0.00067355487 -0.00045335783 -456.06219 0 18475 -456.06219 -456.06219 1.8415579e-08 7.448568e-07 -5.7259462e-07 -1.1701544e-07 -456.06219 0 Loop time of 5.8048 on 1 procs for 549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.050720486 -456.062194561 -456.062194561 Force two-norm initial, final = 2.04894 1.67469e-09 Force max component initial, final = 1.90588 6.09705e-10 Final line search alpha, max atom move = 1 6.09705e-10 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6424 | 4.6424 | 4.6424 | 0.0 | 79.98 Neigh | 0.56975 | 0.56975 | 0.56975 | 0.0 | 9.82 Comm | 0.17894 | 0.17894 | 0.17894 | 0.0 | 3.08 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.02 Other | | 0.4124 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 115 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18475 -455.83341 -455.83341 604.14714 -373.16183 -238.00956 2423.6128 -455.83341 0 18500 -455.84456 -455.84456 -65.597837 -321.75544 -11.578682 136.54061 -455.84456 0 18600 -455.84532 -455.84532 10.646593 -2.930035 23.259292 11.610522 -455.84532 0 18700 -455.84532 -455.84532 -0.47579735 -2.7590522 2.9957643 -1.6641041 -455.84532 0 18800 -455.84532 -455.84532 -0.15404016 1.0811909 -1.0757379 -0.46757347 -455.84532 0 18900 -455.84532 -455.84532 -0.13782879 -0.31390074 -0.65453297 0.55494733 -455.84532 0 19000 -455.84532 -455.84532 0.0044974175 0.013514395 0.015478373 -0.015500515 -455.84532 0 19082 -455.84532 -455.84532 -0.0022159796 -0.0032580432 0.00025495948 -0.0036448552 -455.84532 0 Loop time of 6.17479 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 = -455.83340513 -455.845323279 -455.845323279 Force two-norm initial, final = 2.11504 5.50246e-06 Force max component initial, final = 1.98354 2.98253e-06 Final line search alpha, max atom move = 1 2.98253e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8558 | 4.8558 | 4.8558 | 0.0 | 78.64 Neigh | 0.46733 | 0.46733 | 0.46733 | 0.0 | 7.57 Comm | 0.29831 | 0.29831 | 0.29831 | 0.0 | 4.83 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.02 Other | | 0.5519 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25053 ave 25053 max 25053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25053 Ave neighs/atom = 215.974 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19082 -455.62418 -455.62418 466.70521 -612.82891 -279.39013 2292.3347 -455.62418 0 19100 -455.63362 -455.63362 -226.13109 -164.55285 -227.07095 -286.76947 -455.63362 0 19200 -455.63485 -455.63485 11.984803 14.854334 -6.9456536 28.045728 -455.63485 0 19300 -455.63485 -455.63485 -0.48595164 -2.1202881 0.630673 0.031760172 -455.63485 0 19400 -455.63486 -455.63486 0.040536833 -0.47831583 0.068162177 0.53176415 -455.63486 0 19500 -455.63486 -455.63486 -0.15345728 0.11686196 -0.5115574 -0.065676392 -455.63486 0 19600 -455.63486 -455.63486 -0.045611726 -0.019524827 -0.072568845 -0.044741506 -455.63486 0 19691 -455.63486 -455.63486 -0.00031723551 0.00034135903 -0.00090830193 -0.00038476364 -455.63486 0 Loop time of 6.18657 on 1 procs for 609 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 = -455.624183634 -455.634856567 -455.634856567 Force two-norm initial, final = 2.04943 1.25907e-06 Force max component initial, final = 1.87682 7.43878e-07 Final line search alpha, max atom move = 1 7.43878e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7966 | 4.7966 | 4.7966 | 0.0 | 77.53 Neigh | 0.46873 | 0.46873 | 0.46873 | 0.0 | 7.58 Comm | 0.21236 | 0.21236 | 0.21236 | 0.0 | 3.43 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0012186 | 0.0012186 | 0.0012186 | 0.0 | 0.02 Other | | 0.7074 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19691 -455.4278 -455.4278 443.11442 -632.75892 -216.0734 2178.1756 -455.4278 0 19700 -455.43542 -455.43542 -52.791591 -57.411886 -117.29696 16.334074 -455.43542 0 19800 -455.43713 -455.43713 -40.269246 7.5531589 -1.1769999 -127.1839 -455.43713 0 19900 -455.43717 -455.43717 0.22114562 6.372524 7.734427 -13.443514 -455.43717 0 20000 -455.43717 -455.43717 -0.1273126 0.43071108 1.0579027 -1.8705516 -455.43717 0 20100 -455.43717 -455.43717 -0.21409489 0.014769836 -0.44155869 -0.2154958 -455.43717 0 20200 -455.43717 -455.43717 -0.18442807 -0.45565829 0.16590644 -0.26353236 -455.43717 0 20300 -455.43717 -455.43717 -0.037102572 0.035882938 -0.10077861 -0.046412047 -455.43717 0 20400 -455.43717 -455.43717 -0.0045615249 -0.0033901289 -0.35173934 0.3414449 -455.43717 0 20407 -455.43717 -455.43717 -0.024526994 -0.021860888 -0.024926686 -0.026793409 -455.43717 0 Loop time of 7.26614 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 = -455.427797381 -455.437169975 -455.437169975 Force two-norm initial, final = 1.95217 6.8506e-05 Force max component initial, final = 1.78393 2.19401e-05 Final line search alpha, max atom move = 1 2.19401e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0776 | 6.0776 | 6.0776 | 0.0 | 83.64 Neigh | 0.39507 | 0.39507 | 0.39507 | 0.0 | 5.44 Comm | 0.28825 | 0.28825 | 0.28825 | 0.0 | 3.97 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0014405 | 0.0014405 | 0.0014405 | 0.0 | 0.02 Other | | 0.5035 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 97 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20407 -455.25486 -455.25486 642.92607 -223.53338 -31.777797 2184.0894 -455.25486 0 20500 -455.26481 -455.26481 55.75968 -98.507047 86.119564 179.66652 -455.26481 0 20600 -455.26499 -455.26499 3.8675145 4.0345517 0.50440249 7.0635893 -455.26499 0 20700 -455.265 -455.265 -4.4507709 -5.401483 -6.0076038 -1.9432259 -455.265 0 20800 -455.265 -455.265 1.1199479 2.8260453 -0.20252258 0.73632107 -455.265 0 20900 -455.265 -455.265 -0.41639366 0.30896739 -0.48324821 -1.0749002 -455.265 0 21000 -455.265 -455.265 -0.01807376 -0.060027169 -0.047811088 0.053616976 -455.265 0 21100 -455.265 -455.265 -0.029765891 -0.11126056 0.043727243 -0.021764354 -455.265 0 21200 -455.265 -455.265 0.00016938864 0.00073702014 0.0015453849 -0.0017742391 -455.265 0 21300 -455.265 -455.265 9.1927308e-07 4.2596138e-06 2.334136e-05 -2.4843154e-05 -455.265 0 21313 -455.265 -455.265 -1.4631449e-07 -4.727936e-08 6.403518e-07 -1.0320159e-06 -455.265 0 Loop time of 9.07392 on 1 procs for 906 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.254856859 -455.265000561 -455.265000561 Force two-norm initial, final = 1.87757 2.46849e-09 Force max component initial, final = 1.78933 8.45483e-10 Final line search alpha, max atom move = 1 8.45483e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.405 | 7.405 | 7.405 | 0.0 | 81.61 Neigh | 0.57677 | 0.57677 | 0.57677 | 0.0 | 6.36 Comm | 0.33527 | 0.33527 | 0.33527 | 0.0 | 3.69 Output | 0.020743 | 0.020743 | 0.020743 | 0.0 | 0.23 Modify | 0.0018034 | 0.0018034 | 0.0018034 | 0.0 | 0.02 Other | | 0.7344 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 114 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21313 -455.11464 -455.11464 322.56521 -570.14329 -137.74223 1675.5812 -455.11464 0 21400 -455.12104 -455.12104 6.271712 15.433346 6.1352637 -2.7534743 -455.12104 0 21500 -455.12114 -455.12114 -0.57726144 -2.3360764 0.16291344 0.4413786 -455.12114 0 21600 -455.12114 -455.12114 0.21490826 -0.10439215 1.7693356 -1.0202187 -455.12114 0 21700 -455.12115 -455.12115 -0.1684795 0.019397495 0.014804366 -0.53964035 -455.12115 0 21800 -455.12115 -455.12115 -0.20703752 -0.066327628 -0.26724876 -0.28753617 -455.12115 0 21900 -455.12115 -455.12115 -0.11308589 -0.081996518 -0.084542408 -0.17271874 -455.12115 0 22000 -455.12115 -455.12115 -0.052891793 0.13294995 -0.07467049 -0.21695483 -455.12115 0 22100 -455.12115 -455.12115 0.0018879003 0.0061280964 -0.010815146 0.010350751 -455.12115 0 22200 -455.12115 -455.12115 -4.4006934e-06 9.3361082e-07 3.9175122e-06 -1.8053203e-05 -455.12115 0 22300 -455.12115 -455.12115 -1.6586283e-08 -1.4984079e-07 5.9985599e-08 4.0096346e-08 -455.12115 0 22384 -455.12115 -455.12115 -1.074105e-10 5.6518568e-09 -2.893136e-09 -3.0809523e-09 -455.12115 0 Loop time of 10.5239 on 1 procs for 1071 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 = -455.114643608 -455.121145911 -455.121145911 Force two-norm initial, final = 1.51904 7.07466e-12 Force max component initial, final = 1.37363 4.63565e-12 Final line search alpha, max atom move = 1 4.63565e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6926 | 8.6926 | 8.6926 | 0.0 | 82.60 Neigh | 0.37879 | 0.37879 | 0.37879 | 0.0 | 3.60 Comm | 0.34335 | 0.34335 | 0.34335 | 0.0 | 3.26 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.022597 | 0.022597 | 0.022597 | 0.0 | 0.21 Other | | 1.086 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22384 -454.99862 -454.99862 265.41389 -481.88864 -102.93512 1381.0654 -454.99862 0 22400 -455.00175 -455.00175 125.90676 73.695108 154.71041 149.31477 -455.00175 0 22500 -455.0023 -455.0023 -3.3690625 -15.599232 -8.5946554 14.0867 -455.0023 0 22600 -455.0023 -455.0023 0.28352908 0.26059943 0.29634892 0.29363889 -455.0023 0 22700 -455.0023 -455.0023 0.038260208 0.12703881 -0.14486845 0.13261026 -455.0023 0 22800 -455.0023 -455.0023 -0.00023701087 0.00043530159 -0.00099187524 -0.00015445895 -455.0023 0 22900 -455.0023 -455.0023 -1.5276624e-08 -1.0747714e-08 1.9321177e-07 -2.2829393e-07 -455.0023 0 23000 -455.0023 -455.0023 1.5611567e-07 1.0334605e-07 2.2224258e-07 1.427584e-07 -455.0023 0 23050 -455.0023 -455.0023 1.9753473e-09 3.0080366e-09 -2.3771712e-10 3.1557224e-09 -455.0023 0 Loop time of 6.51055 on 1 procs for 666 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 = -454.998615956 -455.002304766 -455.002304766 Force two-norm initial, final = 1.25409 6.4374e-12 Force max component initial, final = 1.13255 2.58764e-12 Final line search alpha, max atom move = 1 2.58764e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3482 | 5.3482 | 5.3482 | 0.0 | 82.15 Neigh | 0.32541 | 0.32541 | 0.32541 | 0.0 | 5.00 Comm | 0.1931 | 0.1931 | 0.1931 | 0.0 | 2.97 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.042081 | 0.042081 | 0.042081 | 0.0 | 0.65 Other | | 0.6015 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23050 -454.90839 -454.90839 204.98473 -377.99746 -74.851881 1067.8035 -454.90839 0 23100 -454.91051 -454.91051 -9.0224217 -16.074877 -10.620671 -0.37171759 -454.91051 0 23200 -454.91059 -454.91059 0.8330967 2.6039655 -2.0808545 1.9761791 -454.91059 0 23300 -454.91059 -454.91059 -0.1476511 0.69551341 -1.2159471 0.077480337 -454.91059 0 23400 -454.91059 -454.91059 0.72950718 0.47992453 0.63033694 1.0782601 -454.91059 0 23500 -454.91059 -454.91059 0.0024585724 0.0014699481 0.0047108904 0.0011948787 -454.91059 0 23600 -454.91059 -454.91059 0.0014439232 0.00056401402 -0.0009869632 0.0047547189 -454.91059 0 23700 -454.91059 -454.91059 2.414377e-06 8.337752e-06 2.4555322e-06 -3.5501533e-06 -454.91059 0 23800 -454.91059 -454.91059 -6.1984795e-07 4.3637501e-06 -4.9365205e-06 -1.2867734e-06 -454.91059 0 23842 -454.91059 -454.91059 -1.2166912e-07 -9.6381517e-08 -1.6951792e-07 -9.9107931e-08 -454.91059 0 Loop time of 7.68213 on 1 procs for 792 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.908387724 -454.910586239 -454.910586239 Force two-norm initial, final = 0.970597 1.80937e-10 Force max component initial, final = 0.875838 1.3906e-10 Final line search alpha, max atom move = 1 1.3906e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3646 | 6.3646 | 6.3646 | 0.0 | 82.85 Neigh | 0.34923 | 0.34923 | 0.34923 | 0.0 | 4.55 Comm | 0.26459 | 0.26459 | 0.26459 | 0.0 | 3.44 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.00 Modify | 0.042369 | 0.042369 | 0.042369 | 0.0 | 0.55 Other | | 0.661 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24972 ave 24972 max 24972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24972 Ave neighs/atom = 215.276 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23842 -454.8463 -454.8463 141.12798 -261.16508 -51.260851 735.80986 -454.8463 0 23900 -454.84733 -454.84733 -7.1274438 -13.594774 -0.093745753 -7.6938112 -454.84733 0 24000 -454.84735 -454.84735 0.31846462 -0.60753216 1.713614 -0.15068797 -454.84735 0 24100 -454.84735 -454.84735 0.10402981 0.045309094 0.08646578 0.18031455 -454.84735 0 24200 -454.84735 -454.84735 5.3884024e-05 -0.00062683887 0.027525529 -0.026737038 -454.84735 0 24300 -454.84735 -454.84735 -1.3777922e-05 0.00031828197 -0.00034368371 -1.5932026e-05 -454.84735 0 24400 -454.84735 -454.84735 3.0121452e-08 3.7220642e-08 4.7225731e-08 5.9179833e-09 -454.84735 0 24500 -454.84735 -454.84735 -8.0054649e-10 -4.3955157e-09 -6.5674043e-10 2.6506166e-09 -454.84735 0 24578 -454.84735 -454.84735 1.6180475e-09 2.0334067e-09 1.0267297e-09 1.794006e-09 -454.84735 0 Loop time of 7.09802 on 1 procs for 736 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 = -454.846303962 -454.847354864 -454.847354864 Force two-norm initial, final = 0.669069 4.7651e-12 Force max component initial, final = 0.603626 1.66842e-12 Final line search alpha, max atom move = 1 1.66842e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9924 | 5.9924 | 5.9924 | 0.0 | 84.42 Neigh | 0.23593 | 0.23593 | 0.23593 | 0.0 | 3.32 Comm | 0.3302 | 0.3302 | 0.3302 | 0.0 | 4.65 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0014591 | 0.0014591 | 0.0014591 | 0.0 | 0.02 Other | | 0.5378 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24973 ave 24973 max 24973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24973 Ave neighs/atom = 215.284 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24578 -454.81311 -454.81311 75.494184 -136.68079 -30.678361 393.84171 -454.81311 0 24600 -454.81338 -454.81338 13.341553 22.801323 5.5289327 11.694403 -454.81338 0 24700 -454.81342 -454.81342 -0.32983623 -0.71244167 -0.25653191 -0.020535115 -454.81342 0 24800 -454.81342 -454.81342 0.68031043 0.97588164 0.46826774 0.5967819 -454.81342 0 24900 -454.81342 -454.81342 -0.69236631 -1.5295789 -0.36832992 -0.17919012 -454.81342 0 25000 -454.81342 -454.81342 -0.4702165 -0.043558255 -0.70494225 -0.66214899 -454.81342 0 25057 -454.81342 -454.81342 0.0025955051 0.0019730361 0.010282957 -0.0044694773 -454.81342 0 Loop time of 4.60168 on 1 procs for 479 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 = -454.813107586 -454.813421382 -454.813421382 Force two-norm initial, final = 0.358021 1.43248e-05 Force max component initial, final = 0.323127 8.43706e-06 Final line search alpha, max atom move = 1 8.43706e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8779 | 3.8779 | 3.8779 | 0.0 | 84.27 Neigh | 0.13539 | 0.13539 | 0.13539 | 0.0 | 2.94 Comm | 0.17726 | 0.17726 | 0.17726 | 0.0 | 3.85 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.02 Other | | 0.41 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25057 -454.80915 -454.80915 9.4304171 -9.1455119 -11.738477 49.17524 -454.80915 0 25100 -454.80917 -454.80917 -6.9325615 -8.1016801 -8.4076698 -4.2883345 -454.80917 0 25200 -454.80917 -454.80917 -3.1852479 -1.8740214 -1.3836195 -6.2981028 -454.80917 0 25300 -454.80917 -454.80917 0.22079778 0.24355302 0.53418169 -0.11534139 -454.80917 0 25400 -454.80917 -454.80917 0.0033727545 0.0036134095 0.0028283095 0.0036765444 -454.80917 0 25414 -454.80917 -454.80917 -0.0013961686 -0.0090063351 -0.004023421 0.0088412504 -454.80917 0 Loop time of 3.37861 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 = -454.809152416 -454.809174183 -454.809174183 Force two-norm initial, final = 0.0501077 1.0931e-05 Force max component initial, final = 0.0403483 7.38976e-06 Final line search alpha, max atom move = 1 7.38976e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.956 | 2.956 | 2.956 | 0.0 | 87.49 Neigh | 0.0639 | 0.0639 | 0.0639 | 0.0 | 1.89 Comm | 0.14938 | 0.14938 | 0.14938 | 0.0 | 4.42 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.02 Other | | 0.2085 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24963 ave 24963 max 24963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24963 Ave neighs/atom = 215.198 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25414 -454.83446 -454.83446 -55.911166 117.28102 6.7943651 -291.80888 -454.83446 0 25500 -454.83465 -454.83465 -3.6036548 -9.9298815 10.352656 -11.233738 -454.83465 0 25600 -454.83465 -454.83465 0.089005149 -0.1337583 0.4619943 -0.061220548 -454.83465 0 25700 -454.83465 -454.83465 -0.088033393 0.035373567 -0.31046681 0.01099306 -454.83465 0 25787 -454.83465 -454.83465 0.00033958821 -0.0026389948 0.0031851037 0.00047265577 -454.83465 0 Loop time of 3.65934 on 1 procs for 373 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.834464753 -454.834647772 -454.834647772 Force two-norm initial, final = 0.269503 3.45493e-06 Force max component initial, final = 0.239431 2.61332e-06 Final line search alpha, max atom move = 1 2.61332e-06 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0579 | 3.0579 | 3.0579 | 0.0 | 83.56 Neigh | 0.16053 | 0.16053 | 0.16053 | 0.0 | 4.39 Comm | 0.20083 | 0.20083 | 0.20083 | 0.0 | 5.49 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.02 Other | | 0.2393 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25787 -454.88875 -454.88875 -119.42283 238.69202 26.204308 -623.16483 -454.88875 0 25800 -454.88936 -454.88936 -59.672556 17.185561 -128.02849 -68.174742 -454.88936 0 25900 -454.88952 -454.88952 -2.4768974 11.284104 -9.4545933 -9.260203 -454.88952 0 26000 -454.88953 -454.88953 -0.17500448 2.204449 -3.590504 0.8610415 -454.88953 0 26100 -454.88953 -454.88953 -0.26942481 -2.8894161 0.61717741 1.4639643 -454.88953 0 26200 -454.88953 -454.88953 0.31979594 0.086897966 0.13562076 0.73686909 -454.88953 0 26300 -454.88953 -454.88953 0.0012567586 0.0029089114 0.0011636159 -0.0003022514 -454.88953 0 26400 -454.88953 -454.88953 0.0013845424 0.0015670816 0.0012786115 0.0013079342 -454.88953 0 26500 -454.88953 -454.88953 1.7834351e-07 -1.9428694e-06 -6.3448131e-06 8.822713e-06 -454.88953 0 26600 -454.88953 -454.88953 1.1968156e-09 1.0268853e-08 -7.1903216e-08 6.5224809e-08 -454.88953 0 26613 -454.88953 -454.88953 1.0830483e-07 1.4909285e-07 9.2556455e-08 8.3265184e-08 -454.88953 0 Loop time of 8.09702 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 = -454.888747923 -454.88953067 -454.88953067 Force two-norm initial, final = 0.570715 1.63589e-10 Force max component initial, final = 0.511287 1.22306e-10 Final line search alpha, max atom move = 1 1.22306e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6735 | 6.6735 | 6.6735 | 0.0 | 82.42 Neigh | 0.3504 | 0.3504 | 0.3504 | 0.0 | 4.33 Comm | 0.3004 | 0.3004 | 0.3004 | 0.0 | 3.71 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0016387 | 0.0016387 | 0.0016387 | 0.0 | 0.02 Other | | 0.7708 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24968 ave 24968 max 24968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24968 Ave neighs/atom = 215.241 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26613 -454.97133 -454.97133 -179.97181 351.09068 47.719768 -938.72589 -454.97133 0 26700 -454.97307 -454.97307 -24.655844 2.143875 -46.540818 -29.570588 -454.97307 0 26800 -454.97311 -454.97311 -0.19020025 0.40981047 -0.71277635 -0.26763486 -454.97311 0 26900 -454.97311 -454.97311 -0.35869901 -0.076926313 -0.4680659 -0.53110481 -454.97311 0 27000 -454.97311 -454.97311 -0.076927242 -0.80399353 0.18738878 0.38582302 -454.97311 0 27100 -454.97311 -454.97311 -0.0041843552 -0.0037749083 0.00022399039 -0.0090021478 -454.97311 0 27200 -454.97311 -454.97311 -0.00090200144 2.7578401e-05 -0.0010564408 -0.0016771419 -454.97311 0 27300 -454.97311 -454.97311 -3.4313664e-05 3.0033619e-05 -0.00013231757 -6.5703937e-07 -454.97311 0 27400 -454.97311 -454.97311 -5.5805927e-08 -7.5355644e-08 -5.9561082e-08 -3.2501056e-08 -454.97311 0 27500 -454.97311 -454.97311 4.1378782e-09 4.0083587e-09 5.7779461e-09 2.6273298e-09 -454.97311 0 27531 -454.97311 -454.97311 -5.3101772e-09 -1.0686857e-08 -9.7952801e-09 4.5516055e-09 -454.97311 0 Loop time of 8.84792 on 1 procs for 918 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 = -454.971330501 -454.973113052 -454.973113052 Force two-norm initial, final = 0.857364 1.27473e-11 Force max component initial, final = 0.770119 8.76521e-12 Final line search alpha, max atom move = 1 8.76521e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.326 | 7.326 | 7.326 | 0.0 | 82.80 Neigh | 0.42845 | 0.42845 | 0.42845 | 0.0 | 4.84 Comm | 0.26724 | 0.26724 | 0.26724 | 0.0 | 3.02 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.022157 | 0.022157 | 0.022157 | 0.0 | 0.25 Other | | 0.8038 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24944 ave 24944 max 24944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24944 Ave neighs/atom = 215.034 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27531 -455.08155 -455.08155 -426.95842 250.6607 58.399442 -1589.9354 -455.08155 0 27600 -455.08568 -455.08568 -63.823011 -39.094746 -94.276038 -58.09825 -455.08568 0 27700 -455.08587 -455.08587 12.542983 11.006416 31.036335 -4.4138001 -455.08587 0 27800 -455.08588 -455.08588 1.811405 4.3083986 -0.046509008 1.1723253 -455.08588 0 27900 -455.08588 -455.08588 -0.0040764839 -0.018467 -0.083841294 0.090078842 -455.08588 0 28000 -455.08588 -455.08588 0.043670842 0.0028059251 0.070639137 0.057567463 -455.08588 0 28100 -455.08588 -455.08588 -0.0018486274 -0.0015945149 -0.0039864258 3.5058442e-05 -455.08588 0 28104 -455.08588 -455.08588 0.00039026103 0.0037519302 0.0012516732 -0.0038328204 -455.08588 0 Loop time of 5.84722 on 1 procs for 573 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.081546821 -455.085880373 -455.085880373 Force two-norm initial, final = 1.36361 6.68584e-06 Force max component initial, final = 1.30417 3.14407e-06 Final line search alpha, max atom move = 1 3.14407e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7919 | 4.7919 | 4.7919 | 0.0 | 81.95 Neigh | 0.33621 | 0.33621 | 0.33621 | 0.0 | 5.75 Comm | 0.29713 | 0.29713 | 0.29713 | 0.0 | 5.08 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.02 Other | | 0.4207 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24984 ave 24984 max 24984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24984 Ave neighs/atom = 215.379 Neighbor list builds = 96 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28104 -455.22313 -455.22313 -491.61553 324.11283 87.604413 -1886.5638 -455.22313 0 28200 -455.22915 -455.22915 21.525304 15.057255 47.907853 1.6108054 -455.22915 0 28300 -455.22923 -455.22923 -1.5992919 -3.9256948 0.91954128 -1.7917222 -455.22923 0 28400 -455.22924 -455.22924 -0.47840507 0.48992431 -1.055122 -0.87001753 -455.22924 0 28500 -455.22924 -455.22924 1.2396241 1.3877748 0.68970237 1.6413952 -455.22924 0 28600 -455.22924 -455.22924 0.087603446 0.15256078 0.09242236 0.017827202 -455.22924 0 28700 -455.22924 -455.22924 -0.0069871736 -0.048594639 -0.025971681 0.053604799 -455.22924 0 28800 -455.22924 -455.22924 -0.084287195 -0.1514306 -0.090784338 -0.01064665 -455.22924 0 28900 -455.22924 -455.22924 -0.00042585958 -0.00078881388 -0.00092765898 0.00043889411 -455.22924 0 29000 -455.22924 -455.22924 -6.26111e-08 -3.178003e-07 3.4332772e-07 -2.1336072e-07 -455.22924 0 29100 -455.22924 -455.22924 -4.226916e-08 -5.0022472e-08 -5.0367945e-08 -2.6417064e-08 -455.22924 0 29111 -455.22924 -455.22924 2.8643172e-08 -8.9446567e-08 3.866731e-08 1.3670877e-07 -455.22924 0 Loop time of 9.71939 on 1 procs for 1007 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 = -455.22312899 -455.229240683 -455.229240683 Force two-norm initial, final = 1.62379 1.40187e-10 Force max component initial, final = 1.54697 1.12108e-10 Final line search alpha, max atom move = 1 1.12108e-10 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0962 | 8.0962 | 8.0962 | 0.0 | 83.30 Neigh | 0.28712 | 0.28712 | 0.28712 | 0.0 | 2.95 Comm | 0.41953 | 0.41953 | 0.41953 | 0.0 | 4.32 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.018243 | 0.018243 | 0.018243 | 0.0 | 0.19 Other | | 0.8979 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24976 ave 24976 max 24976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24976 Ave neighs/atom = 215.31 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29111 -455.39359 -455.39359 -425.77975 411.12721 130.40588 -1818.8724 -455.39359 0 29200 -455.4003 -455.4003 -17.384313 25.043586 -25.075118 -52.121407 -455.4003 0 29300 -455.40043 -455.40043 -8.6727193 -1.6957904 -3.6138439 -20.708524 -455.40043 0 29400 -455.40044 -455.40044 -4.4583826 -14.383254 2.635789 -1.6276831 -455.40044 0 29500 -455.40044 -455.40044 0.021121706 0.90100658 0.23469808 -1.0723395 -455.40044 0 29600 -455.40044 -455.40044 -0.62573026 -0.52017978 0.52588245 -1.8828934 -455.40044 0 29700 -455.40044 -455.40044 -0.029239895 -0.077752134 0.26552749 -0.27549504 -455.40044 0 29800 -455.40044 -455.40044 -0.19227641 -0.22702092 0.2148171 -0.56462541 -455.40044 0 29859 -455.40044 -455.40044 -0.01061999 -0.012410474 -0.010527773 -0.0089217221 -455.40044 0 Loop time of 7.64155 on 1 procs for 748 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 = -455.393589156 -455.400438727 -455.400438727 Force two-norm initial, final = 1.60069 3.21196e-05 Force max component initial, final = 1.49091 1.01681e-05 Final line search alpha, max atom move = 1 1.01681e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1835 | 6.1835 | 6.1835 | 0.0 | 80.92 Neigh | 0.54737 | 0.54737 | 0.54737 | 0.0 | 7.16 Comm | 0.26721 | 0.26721 | 0.26721 | 0.0 | 3.50 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0014572 | 0.0014572 | 0.0014572 | 0.0 | 0.02 Other | | 0.6417 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24984 ave 24984 max 24984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24984 Ave neighs/atom = 215.379 Neighbor list builds = 134 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29859 -455.58647 -455.58647 -472.26311 415.25868 174.06386 -2006.1119 -455.58647 0 29900 -455.59448 -455.59448 -13.231201 3.2433333 -50.234088 7.2971529 -455.59448 0 30000 -455.59498 -455.59498 -15.509126 -32.868687 -7.474057 -6.1846331 -455.59498 0 30100 -455.59502 -455.59502 1.2564428 1.2543243 -3.0570286 5.5720326 -455.59502 0 30200 -455.59503 -455.59503 0.73973805 -0.70607162 -0.064056316 2.9893421 -455.59503 0 30300 -455.59503 -455.59503 0.23187772 0.22092591 0.33578445 0.13892279 -455.59503 0 30400 -455.59503 -455.59503 -0.021194499 0.00017050022 -0.027760651 -0.035993346 -455.59503 0 30500 -455.59503 -455.59503 0.00016526482 -0.00026596129 -2.8288056e-05 0.0007900438 -455.59503 0 30600 -455.59503 -455.59503 6.0415453e-06 4.1993749e-05 -2.0425011e-05 -3.4441016e-06 -455.59503 0 30616 -455.59503 -455.59503 3.0370002e-05 5.7389659e-05 1.6360681e-05 1.7359665e-05 -455.59503 0 Loop time of 7.60468 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.586470192 -455.595026591 -455.595026591 Force two-norm initial, final = 1.7619 7.13908e-08 Force max component initial, final = 1.64385 4.70028e-08 Final line search alpha, max atom move = 1 4.70028e-08 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9403 | 5.9403 | 5.9403 | 0.0 | 78.11 Neigh | 0.67522 | 0.67522 | 0.67522 | 0.0 | 8.88 Comm | 0.36734 | 0.36734 | 0.36734 | 0.0 | 4.83 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.0014734 | 0.0014734 | 0.0014734 | 0.0 | 0.02 Other | | 0.62 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 120 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30616 -455.79542 -455.79542 -435.86784 561.57301 235.87999 -2105.0565 -455.79542 0 30700 -455.80507 -455.80507 13.570363 19.441821 21.047103 0.22216491 -455.80507 0 30800 -455.80516 -455.80516 -1.0509909 -0.88783038 -1.300881 -0.96426122 -455.80516 0 30900 -455.80516 -455.80516 1.4562858 0.89200445 0.1343881 3.3424648 -455.80516 0 31000 -455.80516 -455.80516 0.25987007 0.78424439 0.43782698 -0.44246116 -455.80516 0 31100 -455.80516 -455.80516 0.13875237 0.45324699 0.14424704 -0.18123692 -455.80516 0 31200 -455.80516 -455.80516 0.10259838 -0.073006653 0.5118861 -0.1310843 -455.80516 0 31300 -455.80516 -455.80516 0.084197535 -0.04909597 0.15472024 0.14696834 -455.80516 0 31399 -455.80516 -455.80516 0.0028832289 0.0019590531 0.0034713253 0.0032193082 -455.80516 0 Loop time of 7.78523 on 1 procs for 783 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 = -455.795416925 -455.805161786 -455.805161786 Force two-norm initial, final = 1.87666 8.92893e-06 Force max component initial, final = 1.72433 2.84266e-06 Final line search alpha, max atom move = 1 2.84266e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4165 | 6.4165 | 6.4165 | 0.0 | 82.42 Neigh | 0.46605 | 0.46605 | 0.46605 | 0.0 | 5.99 Comm | 0.20072 | 0.20072 | 0.20072 | 0.0 | 2.58 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.021965 | 0.021965 | 0.021965 | 0.0 | 0.28 Other | | 0.6797 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31399 -456.01261 -456.01261 -508.64384 454.56224 188.61837 -2169.1121 -456.01261 0 31400 -456.0133 -456.0133 329.95224 404.0949 303.2334 282.52842 -456.0133 0 31500 -456.02326 -456.02326 17.46243 -1.3326513 29.36435 24.355591 -456.02326 0 31600 -456.02329 -456.02329 -0.011536203 -5.284598 2.9575426 2.2924467 -456.02329 0 31700 -456.02329 -456.02329 0.013653504 -1.5483097 2.7969114 -1.2076412 -456.02329 0 31800 -456.02329 -456.02329 0.0091505098 -0.184267 0.36815035 -0.15643181 -456.02329 0 31900 -456.02329 -456.02329 -0.069792396 -0.081261306 -0.13074232 0.0026264364 -456.02329 0 32000 -456.02329 -456.02329 0.00037059097 -0.00019128488 0.00055936662 0.00074369117 -456.02329 0 32100 -456.02329 -456.02329 3.169351e-06 6.7843118e-06 9.8358867e-06 -7.1121456e-06 -456.02329 0 32140 -456.02329 -456.02329 -9.3635601e-05 -9.1360145e-05 -9.2914826e-05 -9.6631832e-05 -456.02329 0 Loop time of 7.42839 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 = -456.012607793 -456.023286971 -456.023286971 Force two-norm initial, final = 1.90875 1.33254e-07 Force max component initial, final = 1.77622 7.9143e-08 Final line search alpha, max atom move = 1 7.9143e-08 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1555 | 6.1555 | 6.1555 | 0.0 | 82.86 Neigh | 0.52915 | 0.52915 | 0.52915 | 0.0 | 7.12 Comm | 0.23958 | 0.23958 | 0.23958 | 0.0 | 3.23 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.021852 | 0.021852 | 0.021852 | 0.0 | 0.29 Other | | 0.482 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32140 -456.23122 -456.23122 -505.8554 354.85627 253.61155 -2126.034 -456.23122 0 32200 -456.24152 -456.24152 -4.328621 10.956508 -19.169836 -4.7725353 -456.24152 0 32300 -456.24181 -456.24181 5.0453465 12.904219 2.5753081 -0.3434876 -456.24181 0 32400 -456.24181 -456.24181 1.8165728 -2.4851638 2.6134021 5.32148 -456.24181 0 32500 -456.24181 -456.24181 -0.17310811 -0.19742345 -0.33915151 0.017250631 -456.24181 0 32600 -456.24181 -456.24181 -7.2465091e-05 -0.00017197962 7.8200608e-05 -0.00012361626 -456.24181 0 32637 -456.24181 -456.24181 -1.7716504e-05 -2.3259729e-05 3.437775e-05 -6.4267534e-05 -456.24181 0 Loop time of 5.0249 on 1 procs for 497 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 = -456.231224715 -456.241814367 -456.241814367 Force two-norm initial, final = 1.86479 2.15436e-07 Force max component initial, final = 1.74032 5.26183e-08 Final line search alpha, max atom move = 1 5.26183e-08 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0383 | 4.0383 | 4.0383 | 0.0 | 80.37 Neigh | 0.38728 | 0.38728 | 0.38728 | 0.0 | 7.71 Comm | 0.12386 | 0.12386 | 0.12386 | 0.0 | 2.46 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.02 Other | | 0.4742 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25059 ave 25059 max 25059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25059 Ave neighs/atom = 216.026 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32637 -456.43903 -456.43903 -414.82601 265.57838 451.33498 -1961.3914 -456.43903 0 32700 -456.44782 -456.44782 32.502752 41.132607 108.10187 -51.726222 -456.44782 0 32800 -456.44833 -456.44833 -1.2645794 -6.1579043 3.4466963 -1.08253 -456.44833 0 32900 -456.44834 -456.44834 0.66237314 -0.15819956 1.2694296 0.87588942 -456.44834 0 33000 -456.44834 -456.44834 -1.17356 -1.6911864 -1.579501 -0.2499926 -456.44834 0 33100 -456.44834 -456.44834 -0.002814592 -0.0099859137 -0.00055962853 0.0021017663 -456.44834 0 33200 -456.44834 -456.44834 -0.0010490641 -0.0005079425 -0.00081839874 -0.0018208511 -456.44834 0 33300 -456.44834 -456.44834 -0.00023690245 -7.0404699e-05 -0.0004715167 -0.00016878595 -456.44834 0 33400 -456.44834 -456.44834 -3.9594125e-07 7.4717251e-07 -1.4964342e-06 -4.3856205e-07 -456.44834 0 33458 -456.44834 -456.44834 -4.4996545e-08 1.5044377e-08 -4.41314e-08 -1.0590261e-07 -456.44834 0 Loop time of 8.46198 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 = -456.439029687 -456.44834318 -456.44834318 Force two-norm initial, final = 1.74366 1.2814e-10 Force max component initial, final = 1.605 8.6681e-11 Final line search alpha, max atom move = 1 8.6681e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6123 | 6.6123 | 6.6123 | 0.0 | 78.14 Neigh | 0.73877 | 0.73877 | 0.73877 | 0.0 | 8.73 Comm | 0.37492 | 0.37492 | 0.37492 | 0.0 | 4.43 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.042408 | 0.042408 | 0.042408 | 0.0 | 0.50 Other | | 0.6933 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4786 ave 4786 max 4786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25085 ave 25085 max 25085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25085 Ave neighs/atom = 216.25 Neighbor list builds = 167 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33458 -456.62318 -456.62318 -362.67598 79.801289 547.06761 -1714.8968 -456.62318 0 33500 -456.63015 -456.63015 -44.151347 -33.737358 -17.252855 -81.463827 -456.63015 0 33600 -456.63053 -456.63053 3.1685141 5.2395197 1.9332858 2.3327369 -456.63053 0 33700 -456.63053 -456.63053 0.35186968 0.53762039 0.030751473 0.48723718 -456.63053 0 33800 -456.63053 -456.63053 -0.0050154428 -0.0031590686 -0.0065764423 -0.0053108176 -456.63053 0 33900 -456.63053 -456.63053 4.555371e-05 5.4264905e-05 3.304202e-05 4.9354206e-05 -456.63053 0 34000 -456.63053 -456.63053 -2.2942584e-08 6.732882e-08 4.5708976e-08 -1.8186555e-07 -456.63053 0 34012 -456.63053 -456.63053 1.2611947e-08 6.4334369e-09 1.5543639e-08 1.5858766e-08 -456.63053 0 Loop time of 5.60007 on 1 procs for 554 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 = -456.623180425 -456.630530084 -456.630530084 Force two-norm initial, final = 1.547 2.31454e-11 Force max component initial, final = 1.4029 1.29767e-11 Final line search alpha, max atom move = 1 1.29767e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4841 | 4.4841 | 4.4841 | 0.0 | 80.07 Neigh | 0.38231 | 0.38231 | 0.38231 | 0.0 | 6.83 Comm | 0.2053 | 0.2053 | 0.2053 | 0.0 | 3.67 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.02 Other | | 0.527 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4785 ave 4785 max 4785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 89 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34012 -456.77314 -456.77314 -165.75462 72.986862 657.82636 -1228.0771 -456.77314 0 34100 -456.77747 -456.77747 13.535978 -16.667687 16.8353 40.440319 -456.77747 0 34200 -456.77757 -456.77757 8.5575866 13.058675 -10.036554 22.650639 -456.77757 0 34300 -456.77758 -456.77758 0.094281674 2.4822696 1.0047825 -3.2042071 -456.77758 0 34400 -456.77758 -456.77758 0.55386116 0.85246824 0.11974912 0.68936611 -456.77758 0 34500 -456.77758 -456.77758 0.0014754134 0.0095597261 -0.0014290946 -0.0037043913 -456.77758 0 34600 -456.77758 -456.77758 -0.00038218556 -0.00022650102 -0.0004767421 -0.00044331357 -456.77758 0 34700 -456.77758 -456.77758 4.0426979e-07 -9.4929392e-06 -3.5039314e-06 1.420968e-05 -456.77758 0 34800 -456.77758 -456.77758 5.7460314e-08 7.572769e-08 4.5157895e-08 5.1495357e-08 -456.77758 0 34900 -456.77758 -456.77758 -1.8116388e-09 5.2669124e-09 5.4276039e-09 -1.6129433e-08 -456.77758 0 34907 -456.77758 -456.77758 1.6432968e-08 -2.8245674e-08 6.7610842e-08 9.9337367e-09 -456.77758 0 Loop time of 9.09886 on 1 procs for 895 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 = -456.773139063 -456.777578107 -456.777578107 Force two-norm initial, final = 1.20065 6.10812e-11 Force max component initial, final = 1.00442 5.52804e-11 Final line search alpha, max atom move = 1 5.52804e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9969 | 6.9969 | 6.9969 | 0.0 | 76.90 Neigh | 0.67523 | 0.67523 | 0.67523 | 0.0 | 7.42 Comm | 0.41449 | 0.41449 | 0.41449 | 0.0 | 4.56 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.00 Modify | 0.0017114 | 0.0017114 | 0.0017114 | 0.0 | 0.02 Other | | 1.01 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 154 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34907 -456.88171 -456.88171 -23.75912 -22.357721 769.66719 -818.58682 -456.88171 0 35000 -456.88411 -456.88411 20.193937 16.444781 70.905144 -26.768113 -456.88411 0 35100 -456.88416 -456.88416 -3.042109 -14.869061 2.6665272 3.0762062 -456.88416 0 35200 -456.88416 -456.88416 -1.8891782 -3.7445427 -1.6343672 -0.28862478 -456.88416 0 35300 -456.88416 -456.88416 -0.27871807 -0.1942793 -0.36184983 -0.28002509 -456.88416 0 35400 -456.88416 -456.88416 -0.0002324303 0.0003689346 -0.00039195273 -0.00067427277 -456.88416 0 35500 -456.88416 -456.88416 -4.5542676e-06 -4.7854299e-06 -7.2667744e-06 -1.6105985e-06 -456.88416 0 35554 -456.88416 -456.88416 -4.4777833e-08 -5.9171261e-07 2.8383375e-08 4.2899573e-07 -456.88416 0 Loop time of 6.53775 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 = -456.881714702 -456.884159274 -456.884159274 Force two-norm initial, final = 0.955322 6.76024e-10 Force max component initial, final = 0.669434 4.83896e-10 Final line search alpha, max atom move = 1 4.83896e-10 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1732 | 5.1732 | 5.1732 | 0.0 | 79.13 Neigh | 0.48911 | 0.48911 | 0.48911 | 0.0 | 7.48 Comm | 0.24379 | 0.24379 | 0.24379 | 0.0 | 3.73 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.021681 | 0.021681 | 0.021681 | 0.0 | 0.33 Other | | 0.6098 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35554 -456.94784 -456.94784 55.805387 -255.44545 832.53444 -409.67283 -456.94784 0 35600 -456.94854 -456.94854 -7.9721334 7.6772084 32.233792 -63.827401 -456.94854 0 35700 -456.94856 -456.94856 2.7828922 2.785764 2.2726764 3.2902362 -456.94856 0 35800 -456.94856 -456.94856 1.882815 -0.21786482 3.0897846 2.7765253 -456.94856 0 35900 -456.94856 -456.94856 0.021024591 0.34581719 -0.15984427 -0.12289915 -456.94856 0 36000 -456.94856 -456.94856 0.00045757085 0.0080628438 0.012957948 -0.019648079 -456.94856 0 36078 -456.94856 -456.94856 3.5071467e-07 3.1632555e-05 6.3522684e-05 -9.4103095e-05 -456.94856 0 Loop time of 5.14826 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 = -456.94784243 -456.948562735 -456.948562735 Force two-norm initial, final = 0.80044 1.00626e-07 Force max component initial, final = 0.680779 7.69626e-08 Final line search alpha, max atom move = 1 7.69626e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2235 | 4.2235 | 4.2235 | 0.0 | 82.04 Neigh | 0.27682 | 0.27682 | 0.27682 | 0.0 | 5.38 Comm | 0.1201 | 0.1201 | 0.1201 | 0.0 | 2.33 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.00 Modify | 0.021425 | 0.021425 | 0.021425 | 0.0 | 0.42 Other | | 0.5062 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36078 -456.968 -456.968 -41.036819 -774.31357 826.09961 -174.89649 -456.968 0 36100 -456.96831 -456.96831 29.751509 18.491425 10.250798 60.512302 -456.96831 0 36200 -456.96833 -456.96833 0.43692584 0.77914003 -0.05859399 0.59023147 -456.96833 0 36300 -456.96833 -456.96833 0.1765352 -0.33893675 0.88591503 -0.017372687 -456.96833 0 36400 -456.96833 -456.96833 0.0027535147 -0.00599905 0.0051136134 0.0091459808 -456.96833 0 36500 -456.96833 -456.96833 -0.0004450991 -0.00053362794 -0.00053464267 -0.0002670267 -456.96833 0 36600 -456.96833 -456.96833 -9.5469614e-07 -7.6795012e-07 -8.5712818e-07 -1.2390101e-06 -456.96833 0 36700 -456.96833 -456.96833 -7.3416551e-09 -6.4565431e-09 -9.922777e-09 -5.6456451e-09 -456.96833 0 36800 -456.96833 -456.96833 -3.2718435e-09 -8.3505464e-09 1.5534774e-09 -3.0184614e-09 -456.96833 0 36896 -456.96833 -456.96833 3.1110358e-09 3.3050176e-09 2.9187204e-09 3.1093695e-09 -456.96833 0 Loop time of 7.73632 on 1 procs for 818 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 = -456.967995971 -456.968326267 -456.968326267 Force two-norm initial, final = 0.938587 5.11587e-12 Force max component initial, final = 0.675537 2.70348e-12 Final line search alpha, max atom move = 1 2.70348e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.663 | 6.663 | 6.663 | 0.0 | 86.13 Neigh | 0.13572 | 0.13572 | 0.13572 | 0.0 | 1.75 Comm | 0.33315 | 0.33315 | 0.33315 | 0.0 | 4.31 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.00 Modify | 0.021991 | 0.021991 | 0.021991 | 0.0 | 0.28 Other | | 0.5821 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36896 -456.96171 -456.96171 14.069765 -0.17342153 -16.714707 59.097423 -456.96171 0 36900 -456.96172 -456.96172 6.9864067 -0.88642928 16.926799 4.9188501 -456.96172 0 37000 -456.96172 -456.96172 -0.3360508 0.064948561 -1.0470997 -0.026001282 -456.96172 0 37100 -456.96172 -456.96172 -0.016931018 -0.023732155 -0.0025958128 -0.024465087 -456.96172 0 37200 -456.96172 -456.96172 -0.0010105348 -0.00063877529 -0.0018144612 -0.00057836792 -456.96172 0 37300 -456.96172 -456.96172 -7.7862902e-05 0.00036790003 -0.00052654683 -7.4941903e-05 -456.96172 0 37400 -456.96172 -456.96172 -2.7043546e-09 -3.0535057e-09 -2.3587997e-09 -2.7007585e-09 -456.96172 0 37405 -456.96172 -456.96172 1.9170066e-08 3.7525504e-08 9.4145004e-09 1.0570193e-08 -456.96172 0 Loop time of 4.74021 on 1 procs for 509 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 = -456.961713251 -456.961722201 -456.961722201 Force two-norm initial, final = 0.0528198 3.58959e-11 Force max component initial, final = 0.0483254 3.06858e-11 Final line search alpha, max atom move = 1 3.06858e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0938 | 4.0938 | 4.0938 | 0.0 | 86.36 Neigh | 0.025259 | 0.025259 | 0.025259 | 0.0 | 0.53 Comm | 0.10789 | 0.10789 | 0.10789 | 0.0 | 2.28 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.041786 | 0.041786 | 0.041786 | 0.0 | 0.88 Other | | 0.4712 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37405 -456.94137 -456.94137 43.455006 -875.23649 823.9136 181.6879 -456.94137 0 37500 -456.94172 -456.94172 0.29069248 -1.7134097 1.6737425 0.9117447 -456.94172 0 37600 -456.94172 -456.94172 0.55454353 -0.6962223 -0.32145512 2.681308 -456.94172 0 37700 -456.94172 -456.94172 -0.35103767 0.084027629 -0.52135559 -0.61578505 -456.94172 0 37800 -456.94172 -456.94172 -0.00063404971 0.0078227982 -0.0058083037 -0.0039166436 -456.94172 0 37900 -456.94172 -456.94172 7.6899008e-05 0.0002113365 -0.0013098064 0.0013291669 -456.94172 0 38000 -456.94172 -456.94172 -1.63402e-05 -9.1462531e-06 -2.5724647e-05 -1.4149699e-05 -456.94172 0 38100 -456.94172 -456.94172 -7.6450875e-08 -3.4214408e-07 -2.0343106e-07 3.1622252e-07 -456.94172 0 38116 -456.94172 -456.94172 -1.4706268e-07 1.0620971e-07 -8.7825989e-08 -4.5957178e-07 -456.94172 0 Loop time of 6.67505 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.941367941 -456.94171681 -456.94171681 Force two-norm initial, final = 0.995641 4.01133e-10 Force max component initial, final = 0.715707 3.75795e-10 Final line search alpha, max atom move = 1 3.75795e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.818 | 5.818 | 5.818 | 0.0 | 87.16 Neigh | 0.088965 | 0.088965 | 0.088965 | 0.0 | 1.33 Comm | 0.22045 | 0.22045 | 0.22045 | 0.0 | 3.30 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0014203 | 0.0014203 | 0.0014203 | 0.0 | 0.02 Other | | 0.5459 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38116 -456.89323 -456.89323 72.241562 -965.82928 758.7557 423.79827 -456.89323 0 38200 -456.89392 -456.89392 -6.6070342 -12.67927 2.5494472 -9.6912794 -456.89392 0 38300 -456.89392 -456.89392 -2.1541292 -2.854956 -1.0480561 -2.5593754 -456.89392 0 38400 -456.89392 -456.89392 0.77553695 1.0174609 -0.39687603 1.706026 -456.89392 0 38500 -456.89392 -456.89392 -0.29161386 -0.16933868 -0.39367151 -0.3118314 -456.89392 0 38600 -456.89392 -456.89392 -0.03066081 -0.039340562 -0.043268007 -0.0093738597 -456.89392 0 38700 -456.89392 -456.89392 1.261394e-05 -0.00012187331 -0.0001568567 0.00031657184 -456.89392 0 38777 -456.89392 -456.89392 2.2192722e-06 3.7582059e-05 -4.1669971e-05 1.0745729e-05 -456.89392 0 Loop time of 6.41747 on 1 procs for 661 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 = -456.893227163 -456.893923039 -456.893923039 Force two-norm initial, final = 1.06892 4.74967e-08 Force max component initial, final = 0.789806 3.40662e-08 Final line search alpha, max atom move = 1 3.40662e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2668 | 5.2668 | 5.2668 | 0.0 | 82.07 Neigh | 0.2378 | 0.2378 | 0.2378 | 0.0 | 3.71 Comm | 0.23734 | 0.23734 | 0.23734 | 0.0 | 3.70 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.021786 | 0.021786 | 0.021786 | 0.0 | 0.34 Other | | 0.6535 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38777 -456.83071 -456.83071 -23.947506 -1099.1883 554.79696 472.54885 -456.83071 0 38800 -456.83152 -456.83152 -20.974827 -24.906745 -19.443711 -18.574025 -456.83152 0 38900 -456.83158 -456.83158 -2.404066 -2.7469046 -1.4621807 -3.0031126 -456.83158 0 39000 -456.83158 -456.83158 -0.71581917 -1.380125 -1.2211576 0.45382505 -456.83158 0 39089 -456.83158 -456.83158 0.074249545 0.10133653 0.083723144 0.037688966 -456.83158 0 Loop time of 3.10194 on 1 procs for 312 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 = -456.830706591 -456.831579719 -456.831579719 Force two-norm initial, final = 1.08826 0.00012798 Force max component initial, final = 0.898896 8.29045e-05 Final line search alpha, max atom move = 1 8.29045e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3671 | 2.3671 | 2.3671 | 0.0 | 76.31 Neigh | 0.25321 | 0.25321 | 0.25321 | 0.0 | 8.16 Comm | 0.14086 | 0.14086 | 0.14086 | 0.0 | 4.54 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.02 Other | | 0.3401 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39089 -456.76483 -456.76483 14.288058 -876.52991 450.33569 469.0584 -456.76483 0 39100 -456.76555 -456.76555 -62.936412 47.146162 -46.643849 -189.31155 -456.76555 0 39200 -456.76567 -456.76567 -3.8597633 -11.616671 7.6869699 -7.6495887 -456.76567 0 39300 -456.76567 -456.76567 -0.55630111 -1.1006325 -0.045829186 -0.52244163 -456.76567 0 39400 -456.76567 -456.76567 -0.0028319951 -0.012080587 -0.053264341 0.056848942 -456.76567 0 39500 -456.76567 -456.76567 0.00035263772 -0.0029156901 0.0047732033 -0.00079960007 -456.76567 0 39585 -456.76567 -456.76567 -0.00024521066 -0.00038143332 -0.00026336312 -9.0835544e-05 -456.76567 0 Loop time of 4.8392 on 1 procs for 496 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 = -456.764825737 -456.765668813 -456.765668813 Force two-norm initial, final = 0.906732 3.92599e-07 Force max component initial, final = 0.716814 3.12033e-07 Final line search alpha, max atom move = 1 3.12033e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8877 | 3.8877 | 3.8877 | 0.0 | 80.34 Neigh | 0.27331 | 0.27331 | 0.27331 | 0.0 | 5.65 Comm | 0.12992 | 0.12992 | 0.12992 | 0.0 | 2.68 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.02 Other | | 0.5471 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39585 -456.70444 -456.70444 96.777296 -652.81795 428.34725 514.80259 -456.70444 0 39600 -456.70513 -456.70513 -5.5049791 -59.293502 -67.842094 110.62066 -456.70513 0 39700 -456.70524 -456.70524 2.3484868 2.5781208 2.0047078 2.4626318 -456.70524 0 39800 -456.70524 -456.70524 -0.052555267 -0.070343438 0.12516825 -0.21249062 -456.70524 0 39900 -456.70524 -456.70524 -0.18806893 0.13950062 -0.35186129 -0.35184613 -456.70524 0 40000 -456.70524 -456.70524 0.13241014 -0.073181257 0.23269864 0.23771305 -456.70524 0 40036 -456.70524 -456.70524 0.015324638 0.020119822 0.014510313 0.01134378 -456.70524 0 Loop time of 4.36068 on 1 procs for 451 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 = -456.704438208 -456.705238992 -456.705238992 Force two-norm initial, final = 0.78058 2.88372e-05 Force max component initial, final = 0.53387 1.64587e-05 Final line search alpha, max atom move = 1 1.64587e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8124 | 3.8124 | 3.8124 | 0.0 | 87.43 Neigh | 0.14173 | 0.14173 | 0.14173 | 0.0 | 3.25 Comm | 0.065447 | 0.065447 | 0.065447 | 0.0 | 1.50 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.02 Other | | 0.3401 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40036 -456.65522 -456.65522 106.07123 -523.06861 364.47337 476.80892 -456.65522 0 40100 -456.65579 -456.65579 -20.163707 -17.487242 -34.246008 -8.7578715 -456.65579 0 40200 -456.6558 -456.6558 -1.2883058 0.42471028 -2.8904751 -1.3991524 -456.6558 0 40300 -456.6558 -456.6558 -0.63213629 -1.1215432 -1.1922149 0.41734917 -456.6558 0 40400 -456.6558 -456.6558 0.030756322 -0.015761887 0.072758645 0.035272207 -456.6558 0 40443 -456.6558 -456.6558 -0.010439967 -0.052518604 0.035198656 -0.013999952 -456.6558 0 Loop time of 3.91648 on 1 procs for 407 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 = -456.655218445 -456.655802925 -456.655802925 Force two-norm initial, final = 0.663707 5.3185e-05 Force max component initial, final = 0.427786 4.29626e-05 Final line search alpha, max atom move = 1 4.29626e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3337 | 3.3337 | 3.3337 | 0.0 | 85.12 Neigh | 0.10337 | 0.10337 | 0.10337 | 0.0 | 2.64 Comm | 0.099987 | 0.099987 | 0.099987 | 0.0 | 2.55 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.00 Modify | 0.021216 | 0.021216 | 0.021216 | 0.0 | 0.54 Other | | 0.3581 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40443 -456.62154 -456.62154 -20.324989 -343.95537 219.90144 63.078971 -456.62154 0 40500 -456.62176 -456.62176 3.9868793 23.023006 -3.1476676 -7.9147007 -456.62176 0 40600 -456.62177 -456.62177 -6.2420026 2.0056136 -12.72131 -8.0103115 -456.62177 0 40700 -456.62177 -456.62177 -5.5422996 -11.390377 -2.2970564 -2.939466 -456.62177 0 40800 -456.62177 -456.62177 -0.089117267 -0.16921089 -0.021110324 -0.077030585 -456.62177 0 40900 -456.62177 -456.62177 -0.0021266924 0.035799249 0.090325186 -0.13250451 -456.62177 0 41000 -456.62177 -456.62177 -0.1371421 -0.19020617 -0.15220588 -0.06901425 -456.62177 0 41100 -456.62177 -456.62177 -0.010428338 -0.032868694 -0.026876061 0.028459741 -456.62177 0 41160 -456.62177 -456.62177 0.02663466 -0.081415043 -0.086352697 0.24767172 -456.62177 0 Loop time of 6.90757 on 1 procs for 717 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 = -456.62154489 -456.621773916 -456.621773916 Force two-norm initial, final = 0.347597 0.000229776 Force max component initial, final = 0.281318 0.000202563 Final line search alpha, max atom move = 1 0.000202563 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9679 | 5.9679 | 5.9679 | 0.0 | 86.40 Neigh | 0.16001 | 0.16001 | 0.16001 | 0.0 | 2.32 Comm | 0.17784 | 0.17784 | 0.17784 | 0.0 | 2.57 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.00 Modify | 0.0014014 | 0.0014014 | 0.0014014 | 0.0 | 0.02 Other | | 0.6001 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41160 -456.60638 -456.60638 -59.04913 -134.73964 79.869014 -122.27676 -456.60638 0 41200 -456.60647 -456.60647 -5.3695648 7.5919651 -13.650303 -10.050357 -456.60647 0 41300 -456.60649 -456.60649 4.2268344 3.9479289 2.3644788 6.3680956 -456.60649 0 41400 -456.60649 -456.60649 -2.9137183 -8.4935475 3.8559483 -4.1035556 -456.60649 0 41500 -456.60649 -456.60649 0.9583393 1.6142927 0.21444994 1.0462752 -456.60649 0 41600 -456.60649 -456.60649 -0.12744024 0.18269116 -0.85290564 0.28789378 -456.60649 0 41700 -456.60649 -456.60649 -0.0036031129 0.0030265828 0.0017930947 -0.015629016 -456.60649 0 41706 -456.60649 -456.60649 -0.042541624 -0.068204682 -0.060590461 0.0011702715 -456.60649 0 Loop time of 5.25665 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 = -456.606384125 -456.606492575 -456.606492575 Force two-norm initial, final = 0.16705 7.62369e-05 Force max component initial, final = 0.110201 5.57841e-05 Final line search alpha, max atom move = 1 5.57841e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2682 | 4.2682 | 4.2682 | 0.0 | 81.20 Neigh | 0.14309 | 0.14309 | 0.14309 | 0.0 | 2.72 Comm | 0.2007 | 0.2007 | 0.2007 | 0.0 | 3.82 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.017361 | 0.017361 | 0.017361 | 0.0 | 0.33 Other | | 0.6271 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41706 -456.61226 -456.61226 -167.48442 -42.038455 -58.078394 -402.33641 -456.61226 0 41800 -456.61255 -456.61255 19.42147 47.32214 6.837111 4.1051573 -456.61255 0 41900 -456.61257 -456.61257 4.8226781 7.6346088 5.0005111 1.8329145 -456.61257 0 42000 -456.61258 -456.61258 2.0367774 1.4811523 -1.2936108 5.9227908 -456.61258 0 42100 -456.61258 -456.61258 -2.4549204 0.007765289 -6.5145079 -0.85801872 -456.61258 0 42200 -456.61258 -456.61258 -0.27829369 0.017637677 -0.49949735 -0.35302139 -456.61258 0 42300 -456.61258 -456.61258 -0.007246186 0.037088903 0.012768502 -0.071595963 -456.61258 0 42326 -456.61258 -456.61258 -0.08082123 -0.10047738 -0.10966209 -0.032324218 -456.61258 0 Loop time of 6.17652 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 = -456.612263323 -456.612575992 -456.612575992 Force two-norm initial, final = 0.336497 0.000127245 Force max component initial, final = 0.329053 8.96717e-05 Final line search alpha, max atom move = 1 8.96717e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9641 | 4.9641 | 4.9641 | 0.0 | 80.37 Neigh | 0.3948 | 0.3948 | 0.3948 | 0.0 | 6.39 Comm | 0.20727 | 0.20727 | 0.20727 | 0.0 | 3.36 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.0012207 | 0.0012207 | 0.0012207 | 0.0 | 0.02 Other | | 0.6089 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42326 -456.63938 -456.63938 -181.27132 175.40425 -299.78361 -419.4346 -456.63938 0 42400 -456.63969 -456.63969 -14.955039 -7.2744368 -17.718275 -19.872404 -456.63969 0 42500 -456.6397 -456.6397 -0.6291305 -0.51540244 -0.19718742 -1.1748016 -456.6397 0 42600 -456.6397 -456.6397 -0.33676638 -0.48857465 -0.68206883 0.16034433 -456.6397 0 42700 -456.6397 -456.6397 -0.87313338 -0.78202099 -0.64835238 -1.1890268 -456.6397 0 42800 -456.6397 -456.6397 -0.0020128146 -0.012270239 0.012938743 -0.0067069474 -456.6397 0 42867 -456.6397 -456.6397 0.00044768272 0.0026379125 -0.0016754427 0.00038057836 -456.6397 0 Loop time of 5.24149 on 1 procs for 541 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.639383294 -456.639697079 -456.639697079 Force two-norm initial, final = 0.453208 2.64316e-06 Force max component initial, final = 0.342986 2.15672e-06 Final line search alpha, max atom move = 1 2.15672e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4276 | 4.4276 | 4.4276 | 0.0 | 84.47 Neigh | 0.22248 | 0.22248 | 0.22248 | 0.0 | 4.24 Comm | 0.12756 | 0.12756 | 0.12756 | 0.0 | 2.43 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.041835 | 0.041835 | 0.041835 | 0.0 | 0.80 Other | | 0.4219 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42867 -456.68349 -456.68349 -152.69786 482.58709 -436.39442 -504.28625 -456.68349 0 42900 -456.68402 -456.68402 -7.9997747 -15.52958 -25.872135 17.402392 -456.68402 0 43000 -456.68408 -456.68408 2.6370882 9.1807739 1.3188287 -2.588338 -456.68408 0 43100 -456.68408 -456.68408 0.24943881 1.8271126 -0.38400436 -0.69479186 -456.68408 0 43200 -456.68408 -456.68408 0.012556868 0.13504029 -0.068641837 -0.028727846 -456.68408 0 43300 -456.68408 -456.68408 0.0013455037 0.0030247831 -0.00067996544 0.0016916933 -456.68408 0 43400 -456.68408 -456.68408 -1.6776544e-08 -9.6039145e-07 -4.861446e-07 1.3962064e-06 -456.68408 0 43500 -456.68408 -456.68408 -8.6737883e-09 -2.0059502e-08 -9.8346761e-09 3.8728129e-09 -456.68408 0 43521 -456.68408 -456.68408 6.8208582e-09 2.2912352e-09 1.8851898e-08 -6.805589e-10 -456.68408 0 Loop time of 6.40284 on 1 procs for 654 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 = -456.683494013 -456.684083579 -456.684083579 Force two-norm initial, final = 0.684187 1.71512e-11 Force max component initial, final = 0.41233 1.54151e-11 Final line search alpha, max atom move = 1 1.54151e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4124 | 5.4124 | 5.4124 | 0.0 | 84.53 Neigh | 0.23965 | 0.23965 | 0.23965 | 0.0 | 3.74 Comm | 0.29325 | 0.29325 | 0.29325 | 0.0 | 4.58 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0013125 | 0.0013125 | 0.0013125 | 0.0 | 0.02 Other | | 0.456 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25157 ave 25157 max 25157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25157 Ave neighs/atom = 216.871 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43521 -456.73966 -456.73966 -143.77795 574.33997 -453.57334 -552.10046 -456.73966 0 43600 -456.74048 -456.74048 4.8054911 -17.703998 6.573364 25.547107 -456.74048 0 43700 -456.74048 -456.74048 -1.8319847 -1.8124159 -2.5758689 -1.1076693 -456.74048 0 43777 -456.74048 -456.74048 0.060893124 0.011665751 0.11368387 0.057329756 -456.74048 0 Loop time of 2.69775 on 1 procs for 256 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 = -456.739657699 -456.740484385 -456.740484385 Force two-norm initial, final = 0.765048 0.000148999 Force max component initial, final = 0.469567 9.2952e-05 Final line search alpha, max atom move = 1 9.2952e-05 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9153 | 1.9153 | 1.9153 | 0.0 | 71.00 Neigh | 0.25392 | 0.25392 | 0.25392 | 0.0 | 9.41 Comm | 0.073586 | 0.073586 | 0.073586 | 0.0 | 2.73 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.020922 | 0.020922 | 0.020922 | 0.0 | 0.78 Other | | 0.434 | | | 16.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43777 -456.80248 -456.80248 -156.50409 705.87833 -569.75675 -605.63385 -456.80248 0 43800 -456.80341 -456.80341 -17.565412 73.92381 -102.19189 -24.428151 -456.80341 0 43900 -456.80353 -456.80353 -9.431873 5.6060813 -14.946822 -18.954878 -456.80353 0 44000 -456.80353 -456.80353 0.11171094 0.87243574 0.45671134 -0.99401426 -456.80353 0 44100 -456.80353 -456.80353 0.062443219 0.047915669 -0.080763108 0.2201771 -456.80353 0 44200 -456.80353 -456.80353 -0.181078 0.32537334 -0.74522494 -0.1233824 -456.80353 0 44300 -456.80353 -456.80353 -0.00074198043 0.00043113232 0.0014543457 -0.0041114194 -456.80353 0 44335 -456.80353 -456.80353 6.3004258e-05 -0.00057863696 -0.00015465477 0.00092230451 -456.80353 0 Loop time of 5.56813 on 1 procs for 558 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 = -456.802482947 -456.803527036 -456.803527036 Force two-norm initial, final = 0.907705 1.31491e-06 Force max component initial, final = 0.577062 7.54049e-07 Final line search alpha, max atom move = 1 7.54049e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4177 | 4.4177 | 4.4177 | 0.0 | 79.34 Neigh | 0.33629 | 0.33629 | 0.33629 | 0.0 | 6.04 Comm | 0.22814 | 0.22814 | 0.22814 | 0.0 | 4.10 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.021458 | 0.021458 | 0.021458 | 0.0 | 0.39 Other | | 0.5643 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44335 -456.86322 -456.86322 -55.904245 990.83464 -607.58092 -550.96645 -456.86322 0 44400 -456.8642 -456.8642 1.2266732 43.566931 -40.600963 0.71405166 -456.8642 0 44500 -456.86422 -456.86422 -2.1347076 -12.001045 6.5795575 -0.98263532 -456.86422 0 44600 -456.86422 -456.86422 0.88855967 1.7267706 0.32928998 0.60961844 -456.86422 0 44700 -456.86422 -456.86422 0.00015506961 0.42887805 -0.3537475 -0.074665345 -456.86422 0 44800 -456.86422 -456.86422 0.019461834 0.027319092 -0.028939612 0.060006023 -456.86422 0 44900 -456.86422 -456.86422 0.00098393263 0.00074752788 0.0013287682 0.00087550179 -456.86422 0 45000 -456.86422 -456.86422 3.0135793e-06 5.0046506e-06 9.3929072e-07 3.0967966e-06 -456.86422 0 45100 -456.86422 -456.86422 4.2192161e-08 6.9136911e-08 3.4988843e-08 2.2450729e-08 -456.86422 0 45167 -456.86422 -456.86422 -1.6006831e-08 -5.2538342e-09 -1.5838202e-08 -2.6928457e-08 -456.86422 0 Loop time of 8.25576 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 = -456.863224144 -456.864222979 -456.864222979 Force two-norm initial, final = 1.06302 2.83877e-11 Force max component initial, final = 0.809942 2.20151e-11 Final line search alpha, max atom move = 1 2.20151e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6581 | 6.6581 | 6.6581 | 0.0 | 80.65 Neigh | 0.38734 | 0.38734 | 0.38734 | 0.0 | 4.69 Comm | 0.42258 | 0.42258 | 0.42258 | 0.0 | 5.12 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0016978 | 0.0016978 | 0.0016978 | 0.0 | 0.02 Other | | 0.7858 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45167 -456.91167 -456.91167 -30.15671 1036.5015 -695.90036 -431.07131 -456.91167 0 45200 -456.91237 -456.91237 29.651137 1.4421804 23.898988 63.612242 -456.91237 0 45300 -456.91243 -456.91243 -17.902962 -14.113081 -28.744454 -10.85135 -456.91243 0 45400 -456.91243 -456.91243 -1.9245164 -1.8940947 -1.706909 -2.1725457 -456.91243 0 45500 -456.91243 -456.91243 1.3381906 2.0737196 2.1641382 -0.22328594 -456.91243 0 45600 -456.91243 -456.91243 -0.0041892665 -0.018618152 -0.018804132 0.024854485 -456.91243 0 45635 -456.91243 -456.91243 0.012573496 0.0046204959 0.019777724 0.013322268 -456.91243 0 Loop time of 5.32857 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 = -456.911670799 -456.9124312 -456.9124312 Force two-norm initial, final = 1.08686 2.70633e-05 Force max component initial, final = 0.847243 1.61711e-05 Final line search alpha, max atom move = 1 1.61711e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0113 | 4.0113 | 4.0113 | 0.0 | 75.28 Neigh | 0.82567 | 0.82567 | 0.82567 | 0.0 | 15.50 Comm | 0.092942 | 0.092942 | 0.092942 | 0.0 | 1.74 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.02 Other | | 0.3976 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 Neighbor list builds = 169 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45635 -456.93721 -456.93721 -110.92907 820.18796 -841.61269 -311.36249 -456.93721 0 45700 -456.93765 -456.93765 6.4060214 3.3387807 20.478981 -4.5996975 -456.93765 0 45800 -456.93766 -456.93766 0.075438908 0.13671027 -2.3356888 2.4252952 -456.93766 0 45900 -456.93766 -456.93766 1.1813146 1.1149692 1.3582775 1.0706971 -456.93766 0 46000 -456.93766 -456.93766 -0.050843767 -0.11287559 0.062567402 -0.10222311 -456.93766 0 46100 -456.93766 -456.93766 -0.016975888 -0.01865533 -0.010737635 -0.021534698 -456.93766 0 46200 -456.93766 -456.93766 -2.2135994e-05 -0.0001895752 -0.00017576475 0.00029893197 -456.93766 0 46275 -456.93766 -456.93766 4.0342796e-07 7.0607785e-05 -0.00010312839 3.3730891e-05 -456.93766 0 Loop time of 6.22486 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 = -456.937205205 -456.937656453 -456.937656453 Force two-norm initial, final = 0.996665 1.09065e-07 Force max component initial, final = 0.687927 8.43199e-08 Final line search alpha, max atom move = 1 8.43199e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5013 | 5.5013 | 5.5013 | 0.0 | 88.38 Neigh | 0.13018 | 0.13018 | 0.13018 | 0.0 | 2.09 Comm | 0.21061 | 0.21061 | 0.21061 | 0.0 | 3.38 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.00 Modify | 0.0012741 | 0.0012741 | 0.0012741 | 0.0 | 0.02 Other | | 0.3812 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46275 -456.93079 -456.93079 13.182976 816.95598 -842.56686 65.159811 -456.93079 0 46300 -456.9311 -456.9311 -3.925812 19.696856 -11.33947 -20.134822 -456.9311 0 46400 -456.93112 -456.93112 0.83550643 11.059971 -11.508894 2.9554423 -456.93112 0 46500 -456.93112 -456.93112 0.339559 0.31363796 0.28003015 0.42500889 -456.93112 0 46600 -456.93112 -456.93112 0.044877804 0.011627456 0.0434054 0.079600557 -456.93112 0 46700 -456.93112 -456.93112 5.8138477e-05 6.6848533e-05 1.313109e-05 9.4435808e-05 -456.93112 0 46800 -456.93112 -456.93112 7.9266914e-07 -4.9859311e-06 -1.6478239e-07 7.5287209e-06 -456.93112 0 46900 -456.93112 -456.93112 -1.246696e-07 -1.0108554e-07 -1.417479e-07 -1.3117536e-07 -456.93112 0 46934 -456.93112 -456.93112 1.8157929e-08 3.6858706e-08 1.8974042e-08 -1.3589621e-09 -456.93112 0 Loop time of 6.39467 on 1 procs for 659 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 = -456.930788602 -456.931123586 -456.931123586 Force two-norm initial, final = 0.961718 4.2676e-11 Force max component initial, final = 0.688665 3.01159e-11 Final line search alpha, max atom move = 1 3.01159e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1946 | 5.1946 | 5.1946 | 0.0 | 81.23 Neigh | 0.18415 | 0.18415 | 0.18415 | 0.0 | 2.88 Comm | 0.23538 | 0.23538 | 0.23538 | 0.0 | 3.68 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0012724 | 0.0012724 | 0.0012724 | 0.0 | 0.02 Other | | 0.779 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46934 -456.88329 -456.88329 124.94918 676.45966 -819.90686 518.29472 -456.88329 0 47000 -456.88408 -456.88408 0.77573524 -0.39078399 -2.2526359 4.9706256 -456.88408 0 47100 -456.88409 -456.88409 0.82680029 -1.0628433 1.953518 1.5897262 -456.88409 0 47200 -456.88409 -456.88409 -0.54972262 -1.9650977 0.26173656 0.054193267 -456.88409 0 47300 -456.88409 -456.88409 -1.8939981 -1.7405134 -1.9966928 -1.944788 -456.88409 0 47400 -456.88409 -456.88409 0.23753879 0.04506467 0.32846357 0.33908812 -456.88409 0 47451 -456.88409 -456.88409 0.10881311 0.14443811 0.095624395 0.086376826 -456.88409 0 Loop time of 5.07186 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 = -456.883285245 -456.884093925 -456.884093925 Force two-norm initial, final = 0.976179 0.000158872 Force max component initial, final = 0.670148 0.000118032 Final line search alpha, max atom move = 1 0.000118032 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1056 | 4.1056 | 4.1056 | 0.0 | 80.95 Neigh | 0.16569 | 0.16569 | 0.16569 | 0.0 | 3.27 Comm | 0.1469 | 0.1469 | 0.1469 | 0.0 | 2.90 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.02 Other | | 0.6525 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47451 -456.78918 -456.78918 93.253348 235.37197 -830.06096 874.44904 -456.78918 0 47500 -456.79118 -456.79118 -2.2379615 21.039746 11.430585 -39.184215 -456.79118 0 47600 -456.79124 -456.79124 -4.4599426 -2.5706987 -9.0214617 -1.7876675 -456.79124 0 47700 -456.79124 -456.79124 -0.0052474261 0.025346289 0.18450868 -0.22559724 -456.79124 0 47800 -456.79124 -456.79124 0.013068205 -0.018609418 0.08491421 -0.027100176 -456.79124 0 47900 -456.79124 -456.79124 0.00013499541 0.001636017 -0.0016374992 0.00040646848 -456.79124 0 47941 -456.79124 -456.79124 -3.3238975e-05 -2.7277257e-05 -4.145912e-05 -3.0980548e-05 -456.79124 0 Loop time of 5.08921 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 = -456.789180916 -456.791241238 -456.791241238 Force two-norm initial, final = 1.0352 5.21599e-08 Force max component initial, final = 0.714777 3.39006e-08 Final line search alpha, max atom move = 1 3.39006e-08 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1244 | 4.1244 | 4.1244 | 0.0 | 81.04 Neigh | 0.35817 | 0.35817 | 0.35817 | 0.0 | 7.04 Comm | 0.12827 | 0.12827 | 0.12827 | 0.0 | 2.52 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.02 Other | | 0.4773 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47941 -456.64892 -456.64892 285.67568 210.69306 -713.47595 1359.8099 -456.64892 0 48000 -456.65331 -456.65331 -25.222484 -93.67026 -25.311627 43.314434 -456.65331 0 48100 -456.65344 -456.65344 -0.8547929 -2.479521 -0.60329863 0.51844098 -456.65344 0 48200 -456.65345 -456.65345 1.5088865 2.7761379 -0.26586719 2.0163889 -456.65345 0 48300 -456.65345 -456.65345 0.48926235 1.827343 1.2100607 -1.5696167 -456.65345 0 48400 -456.65345 -456.65345 0.052276804 0.010852678 0.087122974 0.058854758 -456.65345 0 48500 -456.65345 -456.65345 0.0026620265 0.0041122759 0.0040636639 -0.00018986025 -456.65345 0 48600 -456.65345 -456.65345 0.00038132746 -0.00017367552 -0.00057533925 0.0018929972 -456.65345 0 48700 -456.65345 -456.65345 -7.6000079e-06 -4.8962114e-06 -1.1740626e-05 -6.1631862e-06 -456.65345 0 48747 -456.65345 -456.65345 -8.8042488e-09 -3.8728038e-08 5.091885e-08 -3.8603559e-08 -456.65345 0 Loop time of 7.89923 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 = -456.64891962 -456.653446062 -456.653446062 Force two-norm initial, final = 1.32376 6.55945e-11 Force max component initial, final = 1.11157 4.16403e-11 Final line search alpha, max atom move = 1 4.16403e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9805 | 6.9805 | 6.9805 | 0.0 | 88.37 Neigh | 0.2418 | 0.2418 | 0.2418 | 0.0 | 3.06 Comm | 0.12662 | 0.12662 | 0.12662 | 0.0 | 1.60 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.0016434 | 0.0016434 | 0.0016434 | 0.0 | 0.02 Other | | 0.5484 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4794 ave 4794 max 4794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48747 -456.46944 -456.46944 374.68514 -24.834853 -619.53419 1768.4245 -456.46944 0 48800 -456.47693 -456.47693 -16.367365 -29.605882 -34.43777 14.941557 -456.47693 0 48900 -456.47722 -456.47722 -1.0761063 -2.0731995 -4.2225352 3.0674157 -456.47722 0 49000 -456.47724 -456.47724 -3.2641445 -1.5536056 -21.4493 13.210472 -456.47724 0 49100 -456.47724 -456.47724 0.12468124 -1.2229172 0.7644154 0.83254554 -456.47724 0 49200 -456.47724 -456.47724 -0.024633325 -0.048543627 -0.014428856 -0.010927491 -456.47724 0 49300 -456.47724 -456.47724 -0.0035734632 -0.0038566676 -0.0032494898 -0.0036142321 -456.47724 0 49400 -456.47724 -456.47724 -7.2080669e-06 2.3753473e-05 2.9649579e-06 -4.8342632e-05 -456.47724 0 49500 -456.47724 -456.47724 3.1315131e-06 4.2267888e-06 3.6339528e-06 1.5337976e-06 -456.47724 0 49536 -456.47724 -456.47724 -8.0559974e-09 2.5743433e-10 -1.3865062e-08 -1.0560364e-08 -456.47724 0 Loop time of 8.00094 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.469438283 -456.47723979 -456.47723979 Force two-norm initial, final = 1.60908 2.93074e-11 Force max component initial, final = 1.44583 1.13409e-11 Final line search alpha, max atom move = 1 1.13409e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.642 | 6.642 | 6.642 | 0.0 | 83.02 Neigh | 0.43256 | 0.43256 | 0.43256 | 0.0 | 5.41 Comm | 0.2311 | 0.2311 | 0.2311 | 0.0 | 2.89 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0015094 | 0.0015094 | 0.0015094 | 0.0 | 0.02 Other | | 0.6935 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49536 -456.2651 -456.2651 436.45643 -237.22287 -518.00593 2064.5981 -456.2651 0 49600 -456.27474 -456.27474 -30.660611 -119.26342 -40.992142 68.273723 -456.27474 0 49700 -456.27509 -456.27509 3.4307069 1.3637149 4.9794223 3.9489835 -456.27509 0 49800 -456.2751 -456.2751 6.2677782 4.996237 2.3654991 11.441599 -456.2751 0 49900 -456.2751 -456.2751 -1.0279431 -0.34031087 -1.8899055 -0.85361294 -456.2751 0 50000 -456.2751 -456.2751 -0.021240502 -0.060782179 -0.024442751 0.021503424 -456.2751 0 50100 -456.2751 -456.2751 -0.00062749509 -7.3538368e-05 -0.00083747947 -0.00097146745 -456.2751 0 50200 -456.2751 -456.2751 -3.2544864e-06 2.632704e-06 -4.7036456e-06 -7.6925177e-06 -456.2751 0 50300 -456.2751 -456.2751 1.6934125e-07 2.6111737e-07 1.6092325e-07 8.5983124e-08 -456.2751 0 50400 -456.2751 -456.2751 -4.6687527e-09 -1.3122161e-08 -1.8792e-09 9.9510321e-10 -456.2751 0 50500 -456.2751 -456.2751 1.2478954e-08 1.262976e-08 1.6335423e-08 8.4716787e-09 -456.2751 0 50529 -456.2751 -456.2751 -4.2987291e-09 -3.4474847e-09 -2.5643597e-09 -6.8843431e-09 -456.2751 0 Loop time of 9.76302 on 1 procs for 993 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 = -456.265095728 -456.275101755 -456.275101755 Force two-norm initial, final = 1.84165 8.04663e-12 Force max component initial, final = 1.68849 5.62887e-12 Final line search alpha, max atom move = 1 5.62887e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2891 | 8.2891 | 8.2891 | 0.0 | 84.90 Neigh | 0.33412 | 0.33412 | 0.33412 | 0.0 | 3.42 Comm | 0.48047 | 0.48047 | 0.48047 | 0.0 | 4.92 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0019581 | 0.0019581 | 0.0019581 | 0.0 | 0.02 Other | | 0.657 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50529 -456.04899 -456.04899 595.22789 -247.42664 -309.00041 2342.1107 -456.04899 0 50600 -456.06025 -456.06025 -35.479709 50.325443 -97.405236 -59.359335 -456.06025 0 50700 -456.06047 -456.06047 -12.399155 -20.161758 -10.448543 -6.5871636 -456.06047 0 50800 -456.06048 -456.06048 1.9451825 1.9750739 0.85242636 3.0080471 -456.06048 0 50900 -456.06048 -456.06048 -0.86814184 -2.3887586 -0.74070456 0.52503762 -456.06048 0 51000 -456.06048 -456.06048 0.077763649 0.57650707 0.0023297084 -0.34554583 -456.06048 0 51100 -456.06048 -456.06048 0.0015831041 -0.0072177776 0.010831226 0.0011358636 -456.06048 0 51200 -456.06048 -456.06048 2.058081e-06 1.0891214e-05 -7.9352622e-06 3.218291e-06 -456.06048 0 Loop time of 6.9994 on 1 procs for 671 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 = -456.048994126 -456.060478233 -456.060478233 Force two-norm initial, final = 2.04095 2.69904e-08 Force max component initial, final = 1.91613 8.91508e-09 Final line search alpha, max atom move = 1 8.91508e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4756 | 5.4756 | 5.4756 | 0.0 | 78.23 Neigh | 0.59095 | 0.59095 | 0.59095 | 0.0 | 8.44 Comm | 0.3001 | 0.3001 | 0.3001 | 0.0 | 4.29 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0013685 | 0.0013685 | 0.0013685 | 0.0 | 0.02 Other | | 0.6312 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 Neighbor list builds = 128 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51200 -455.83216 -455.83216 572.01466 -402.48987 -287.71344 2406.2473 -455.83216 0 51300 -455.84386 -455.84386 16.210336 25.310751 -8.8884878 32.208746 -455.84386 0 51400 -455.84389 -455.84389 -1.3466997 -3.7645176 1.6601158 -1.9356973 -455.84389 0 51500 -455.84389 -455.84389 1.3210831 -2.4621466 -0.33877689 6.7641729 -455.84389 0 51600 -455.84389 -455.84389 0.042995989 -0.21475141 0.37545377 -0.031714399 -455.84389 0 51700 -455.84389 -455.84389 0.0077229173 0.0034586738 0.008750529 0.010959549 -455.84389 0 51800 -455.84389 -455.84389 0.0011217552 0.0026065041 -0.0036898067 0.0044485682 -455.84389 0 51900 -455.84389 -455.84389 2.3375129e-06 5.5602187e-06 2.3123114e-05 -2.1670794e-05 -455.84389 0 51988 -455.84389 -455.84389 -4.4235746e-08 -3.5041923e-08 -4.7792787e-08 -4.9872528e-08 -455.84389 0 Loop time of 8.0924 on 1 procs for 788 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 = -455.83215577 -455.843894835 -455.843894835 Force two-norm initial, final = 2.10802 8.24958e-11 Force max component initial, final = 1.96933 4.08093e-11 Final line search alpha, max atom move = 1 4.08093e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4285 | 6.4285 | 6.4285 | 0.0 | 79.44 Neigh | 0.59321 | 0.59321 | 0.59321 | 0.0 | 7.33 Comm | 0.42019 | 0.42019 | 0.42019 | 0.0 | 5.19 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0015547 | 0.0015547 | 0.0015547 | 0.0 | 0.02 Other | | 0.6487 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 125 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51988 -455.62335 -455.62335 497.14422 -585.77213 -218.73191 2295.9367 -455.62335 0 52000 -455.63226 -455.63226 276.20705 54.244682 494.28178 280.0947 -455.63226 0 52100 -455.63402 -455.63402 -43.870553 -25.882146 -54.89046 -50.839053 -455.63402 0 52200 -455.63406 -455.63406 2.5687203 5.528844 3.6457905 -1.4684735 -455.63406 0 52300 -455.63406 -455.63406 0.50876478 1.1485625 0.22955031 0.14818149 -455.63406 0 52400 -455.63406 -455.63406 -0.045899409 0.050156862 -0.28384885 0.095993763 -455.63406 0 52467 -455.63406 -455.63406 0.00096101305 0.0032611561 0.0015760468 -0.0019541638 -455.63406 0 Loop time of 5.02719 on 1 procs for 479 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.623354955 -455.634057189 -455.634057189 Force two-norm initial, final = 2.04213 6.11699e-06 Force max component initial, final = 1.87974 2.67149e-06 Final line search alpha, max atom move = 1 2.67149e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.481 | 3.481 | 3.481 | 0.0 | 69.24 Neigh | 0.54339 | 0.54339 | 0.54339 | 0.0 | 10.81 Comm | 0.34153 | 0.34153 | 0.34153 | 0.0 | 6.79 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.02 Other | | 0.6601 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52467 -455.42811 -455.42811 503.54088 -591.33161 -148.06657 2250.0208 -455.42811 0 52500 -455.43727 -455.43727 -8.9084356 -94.947739 73.853019 -5.6305862 -455.43727 0 52600 -455.43791 -455.43791 -10.185577 -2.3879583 -23.391362 -4.7774121 -455.43791 0 52700 -455.43791 -455.43791 -2.647323 -2.4318425 -1.3455571 -4.1645696 -455.43791 0 52800 -455.43791 -455.43791 -0.55402328 -2.4646305 0.80276067 -0.00020002526 -455.43791 0 52900 -455.43791 -455.43791 -0.33642753 -0.16743627 -0.32857073 -0.51327558 -455.43791 0 53000 -455.43791 -455.43791 -0.21745883 -0.38140061 -0.21644283 -0.054533048 -455.43791 0 53100 -455.43791 -455.43791 -0.21564147 -0.098770814 -0.39604091 -0.15211267 -455.43791 0 53200 -455.43791 -455.43791 -0.044599085 -0.1389436 0.21582212 -0.21067577 -455.43791 0 53300 -455.43791 -455.43791 0.00010897665 0.00040864031 7.9866447e-05 -0.00016157681 -455.43791 0 53400 -455.43791 -455.43791 7.6172324e-06 7.9693721e-06 1.0039511e-05 4.8428144e-06 -455.43791 0 53500 -455.43791 -455.43791 -7.8114999e-08 -8.2038274e-09 -1.0113852e-06 7.8524404e-07 -455.43791 0 53600 -455.43791 -455.43791 -2.4523667e-07 -3.2633737e-07 -2.0078241e-07 -2.0859022e-07 -455.43791 0 53700 -455.43791 -455.43791 6.4910377e-09 -7.0759943e-10 1.0685477e-08 9.4952352e-09 -455.43791 0 53722 -455.43791 -455.43791 2.2262682e-08 4.7408116e-09 1.3963436e-08 4.8083798e-08 -455.43791 0 Loop time of 12.2659 on 1 procs for 1255 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.428107978 -455.437913513 -455.437913513 Force two-norm initial, final = 1.99432 4.27019e-11 Force max component initial, final = 1.84277 3.93756e-11 Final line search alpha, max atom move = 1 3.93756e-11 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.383 | 10.383 | 10.383 | 0.0 | 84.65 Neigh | 0.4631 | 0.4631 | 0.4631 | 0.0 | 3.78 Comm | 0.36395 | 0.36395 | 0.36395 | 0.0 | 2.97 Output | 0.021039 | 0.021039 | 0.021039 | 0.0 | 0.17 Modify | 0.018835 | 0.018835 | 0.018835 | 0.0 | 0.15 Other | | 1.016 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 Neighbor list builds = 91 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53722 -455.25697 -455.25697 608.81665 -300.48099 -30.983686 2157.9146 -455.25697 0 53800 -455.26631 -455.26631 -17.785673 -49.879731 -56.972982 53.495694 -455.26631 0 53900 -455.26662 -455.26662 -3.3293445 -2.4533398 -8.1196442 0.5849504 -455.26662 0 54000 -455.26663 -455.26663 0.437768 0.71223479 0.32225028 0.27881893 -455.26663 0 54100 -455.26663 -455.26663 0.91066213 1.2623968 0.71803146 0.75155811 -455.26663 0 54200 -455.26663 -455.26663 0.18610243 0.62057359 0.0333279 -0.095594198 -455.26663 0 54300 -455.26663 -455.26663 0.028862069 0.1438291 0.35292505 -0.41016794 -455.26663 0 54400 -455.26663 -455.26663 -2.9641869e-05 0.00296801 -0.0038582538 0.00080131818 -455.26663 0 54500 -455.26663 -455.26663 -6.1644639e-07 1.4855889e-06 -2.6947979e-06 -6.4013012e-07 -455.26663 0 54600 -455.26663 -455.26663 4.8044534e-08 1.179148e-07 1.2624726e-07 -1.0002846e-07 -455.26663 0 54618 -455.26663 -455.26663 5.0127093e-09 2.1750665e-08 1.7179756e-08 -2.3892293e-08 -455.26663 0 Loop time of 8.87516 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 = -455.256967032 -455.266627167 -455.266627167 Force two-norm initial, final = 1.86262 3.12844e-11 Force max component initial, final = 1.76802 1.9574e-11 Final line search alpha, max atom move = 1 1.9574e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.369 | 7.369 | 7.369 | 0.0 | 83.03 Neigh | 0.53551 | 0.53551 | 0.53551 | 0.0 | 6.03 Comm | 0.22804 | 0.22804 | 0.22804 | 0.0 | 2.57 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.0017571 | 0.0017571 | 0.0017571 | 0.0 | 0.02 Other | | 0.7405 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54618 -455.11668 -455.11668 385.38593 -524.34962 -70.836266 1751.3437 -455.11668 0 54700 -455.12266 -455.12266 20.865295 29.157244 24.867275 8.5713655 -455.12266 0 54800 -455.12273 -455.12273 -1.9412552 -1.9579466 0.17722182 -4.0430408 -455.12273 0 54900 -455.12273 -455.12273 0.43829725 -2.0640067 -1.8072828 5.1861813 -455.12273 0 55000 -455.12274 -455.12274 0.21651297 -0.69515806 0.35347154 0.99122543 -455.12274 0 55100 -455.12274 -455.12274 -0.074909135 -0.11122825 -0.14853346 0.035034295 -455.12274 0 55200 -455.12274 -455.12274 -0.10337132 -0.096897999 -0.41415646 0.20094049 -455.12274 0 55300 -455.12274 -455.12274 0.085789193 -0.026267747 0.10131382 0.1823215 -455.12274 0 55400 -455.12274 -455.12274 -0.0001268819 -0.00039629803 0.00036579491 -0.00035014257 -455.12274 0 55500 -455.12274 -455.12274 8.6428272e-07 -1.4645185e-05 1.990855e-05 -2.6705161e-06 -455.12274 0 55600 -455.12274 -455.12274 -1.6846534e-09 -3.1546474e-09 -1.1769179e-08 9.8698663e-09 -455.12274 0 55615 -455.12274 -455.12274 -2.3376874e-09 -3.3455436e-09 -3.0867859e-10 -3.3588399e-09 -455.12274 0 Loop time of 9.64881 on 1 procs for 997 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.116677467 -455.122735778 -455.122735778 Force two-norm initial, final = 1.56267 5.57903e-12 Force max component initial, final = 1.43574 2.75328e-12 Final line search alpha, max atom move = 1 2.75328e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1941 | 8.1941 | 8.1941 | 0.0 | 84.92 Neigh | 0.26059 | 0.26059 | 0.26059 | 0.0 | 2.70 Comm | 0.26774 | 0.26774 | 0.26774 | 0.0 | 2.77 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.001981 | 0.001981 | 0.001981 | 0.0 | 0.02 Other | | 0.9241 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24989 ave 24989 max 24989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24989 Ave neighs/atom = 215.422 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55615 -455.00099 -455.00099 263.68867 -480.21441 -100.85448 1372.1349 -455.00099 0 55700 -455.00461 -455.00461 -8.8590037 54.228545 -52.796328 -28.009228 -455.00461 0 55800 -455.00463 -455.00463 0.45830856 4.9493675 -5.5446769 1.9702351 -455.00463 0 55900 -455.00463 -455.00463 -0.13448242 -0.0056541939 -0.28345574 -0.11433732 -455.00463 0 56000 -455.00463 -455.00463 -0.21861322 -0.23458071 0.019311471 -0.44057043 -455.00463 0 56057 -455.00463 -455.00463 -0.00049043886 -0.0029860414 0.0024564502 -0.00094172536 -455.00463 0 Loop time of 4.52781 on 1 procs for 442 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.000987981 -455.004631241 -455.004631241 Force two-norm initial, final = 1.24629 9.64632e-06 Force max component initial, final = 1.12522 2.44953e-06 Final line search alpha, max atom move = 1 2.44953e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7936 | 3.7936 | 3.7936 | 0.0 | 83.79 Neigh | 0.28403 | 0.28403 | 0.28403 | 0.0 | 6.27 Comm | 0.12573 | 0.12573 | 0.12573 | 0.0 | 2.78 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.00 Modify | 0.021247 | 0.021247 | 0.021247 | 0.0 | 0.47 Other | | 0.303 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56057 -454.91148 -454.91148 203.27565 -375.84806 -73.240218 1058.9152 -454.91148 0 56100 -454.91358 -454.91358 -58.687999 15.423693 -111.07762 -80.410072 -454.91358 0 56200 -454.91364 -454.91364 2.3029049 0.85437727 3.5320157 2.5223217 -454.91364 0 56300 -454.91365 -454.91365 6.1286854 6.3234642 0.95976176 11.10283 -454.91365 0 56400 -454.91365 -454.91365 -0.35693641 -0.51631635 0.105536 -0.66002889 -454.91365 0 56500 -454.91365 -454.91365 0.00017396616 -0.0008892495 -0.00099825545 0.0024094034 -454.91365 0 56600 -454.91365 -454.91365 2.9118956e-06 -8.6696283e-06 9.9894843e-06 7.4158308e-06 -454.91365 0 56700 -454.91365 -454.91365 2.3327229e-08 3.2786994e-08 3.4238872e-08 2.9558218e-09 -454.91365 0 56800 -454.91365 -454.91365 6.649088e-09 1.4688966e-08 3.6524488e-09 1.6058489e-09 -454.91365 0 56817 -454.91365 -454.91365 -3.4196962e-09 -7.584322e-09 -3.0136447e-09 3.3887815e-10 -454.91365 0 Loop time of 7.37957 on 1 procs for 760 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.911482749 -454.913646362 -454.913646362 Force two-norm initial, final = 0.962741 8.20034e-12 Force max component initial, final = 0.868544 6.22243e-12 Final line search alpha, max atom move = 1 6.22243e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2865 | 6.2865 | 6.2865 | 0.0 | 85.19 Neigh | 0.29393 | 0.29393 | 0.29393 | 0.0 | 3.98 Comm | 0.28752 | 0.28752 | 0.28752 | 0.0 | 3.90 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.021925 | 0.021925 | 0.021925 | 0.0 | 0.30 Other | | 0.4894 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56817 -454.85012 -454.85012 139.4523 -258.64064 -50.073889 727.07142 -454.85012 0 56900 -454.85113 -454.85113 12.429773 16.073924 -5.663639 26.879033 -454.85113 0 57000 -454.85114 -454.85114 -0.83142665 -1.1841211 -1.7832861 0.47312728 -454.85114 0 57100 -454.85114 -454.85114 -0.79360409 -0.60448479 -0.99507417 -0.78125329 -454.85114 0 57200 -454.85114 -454.85114 -0.43133447 -0.38348724 -0.48509364 -0.42542253 -454.85114 0 57300 -454.85114 -454.85114 0.00065989347 0.0021276733 0.0035653762 -0.003713369 -454.85114 0 57346 -454.85114 -454.85114 0.010126656 -0.0041400135 0.020657875 0.013862106 -454.85114 0 Loop time of 5.21306 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 = -454.850115244 -454.851142376 -454.851142376 Force two-norm initial, final = 0.661262 2.08825e-05 Force max component initial, final = 0.596455 1.69482e-05 Final line search alpha, max atom move = 1 1.69482e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2202 | 4.2202 | 4.2202 | 0.0 | 80.96 Neigh | 0.18851 | 0.18851 | 0.18851 | 0.0 | 3.62 Comm | 0.26286 | 0.26286 | 0.26286 | 0.0 | 5.04 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.017349 | 0.017349 | 0.017349 | 0.0 | 0.33 Other | | 0.5239 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57346 -454.81763 -454.81763 73.878489 -133.8867 -29.849541 385.37171 -454.81763 0 57400 -454.81792 -454.81792 11.044599 -11.427596 28.041001 16.520393 -454.81792 0 57500 -454.81792 -454.81792 2.376251 1.8305482 0.15552175 5.1426829 -454.81792 0 57600 -454.81793 -454.81793 2.3027212 2.9709616 0.17908271 3.7581193 -454.81793 0 57700 -454.81793 -454.81793 0.0097874631 0.032489212 -0.22458973 0.22146291 -454.81793 0 57800 -454.81793 -454.81793 -0.092829873 0.31434208 -0.57153452 -0.021297185 -454.81793 0 57900 -454.81793 -454.81793 0.023736699 0.041990322 -0.00037512079 0.029594895 -454.81793 0 58000 -454.81793 -454.81793 -0.0017404821 0.00052460861 -0.0048172629 -0.00092879208 -454.81793 0 58100 -454.81793 -454.81793 -3.3315127e-08 3.2153496e-05 3.0063301e-05 -6.2316743e-05 -454.81793 0 58200 -454.81793 -454.81793 -1.1971309e-07 -8.4745588e-08 -1.1488491e-07 -1.5950876e-07 -454.81793 0 58300 -454.81793 -454.81793 -2.6201984e-08 -3.6710608e-08 6.7927293e-10 -4.2574618e-08 -454.81793 0 58372 -454.81793 -454.81793 -5.9302092e-10 -6.7041551e-09 -2.4581285e-09 7.3832209e-09 -454.81793 0 Loop time of 9.72 on 1 procs for 1026 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.817625017 -454.817926351 -454.817926351 Force two-norm initial, final = 0.350387 1.3013e-11 Force max component initial, final = 0.316176 6.05739e-12 Final line search alpha, max atom move = 1 6.05739e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2022 | 8.2022 | 8.2022 | 0.0 | 84.38 Neigh | 0.16549 | 0.16549 | 0.16549 | 0.0 | 1.70 Comm | 0.40129 | 0.40129 | 0.40129 | 0.0 | 4.13 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.00 Modify | 0.0020185 | 0.0020185 | 0.0020185 | 0.0 | 0.02 Other | | 0.9486 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24958 ave 24958 max 24958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24958 Ave neighs/atom = 215.155 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58372 -454.81436 -454.81436 7.8710715 -6.1687717 -11.281071 41.063057 -454.81436 0 58400 -454.81438 -454.81438 8.296194 9.4974254 4.2300032 11.161154 -454.81438 0 58500 -454.81438 -454.81438 0.91220361 1.1943096 -2.1865608 3.728862 -454.81438 0 58600 -454.81438 -454.81438 -0.27913729 0.96052431 0.33862061 -2.1365568 -454.81438 0 58700 -454.81438 -454.81438 -0.58035157 -0.81188473 -0.4275604 -0.50160958 -454.81438 0 58800 -454.81438 -454.81438 -0.21392593 -0.51754483 -0.16888914 0.044656175 -454.81438 0 58900 -454.81438 -454.81438 0.0062034491 -0.0067310274 0.014672662 0.010668712 -454.81438 0 59000 -454.81438 -454.81438 8.7650263e-05 5.1590517e-05 -2.1507722e-06 0.00021351104 -454.81438 0 59100 -454.81438 -454.81438 -1.8824747e-07 2.4615534e-06 2.2228847e-06 -5.2491805e-06 -454.81438 0 59195 -454.81438 -454.81438 7.1172229e-09 6.9860067e-09 5.8774012e-09 8.4882607e-09 -454.81438 0 Loop time of 7.64382 on 1 procs for 823 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 = -454.814361309 -454.814381642 -454.814381642 Force two-norm initial, final = 0.0439539 1.42309e-11 Force max component initial, final = 0.033692 6.96455e-12 Final line search alpha, max atom move = 1 6.96455e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6408 | 6.6408 | 6.6408 | 0.0 | 86.88 Neigh | 0.0049512 | 0.0049512 | 0.0049512 | 0.0 | 0.06 Comm | 0.26218 | 0.26218 | 0.26218 | 0.0 | 3.43 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.042392 | 0.042392 | 0.042392 | 0.0 | 0.55 Other | | 0.6932 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24958 ave 24958 max 24958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24958 Ave neighs/atom = 215.155 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59195 -454.84034 -454.84034 -57.373758 120.35586 6.9597926 -299.43693 -454.84034 0 59200 -454.84047 -454.84047 -20.011677 46.034016 -59.47068 -46.598366 -454.84047 0 59300 -454.84053 -454.84053 4.4234769 3.9483063 7.0522577 2.2698666 -454.84053 0 59400 -454.84054 -454.84054 0.90880039 2.5058847 0.47694546 -0.25642896 -454.84054 0 59500 -454.84054 -454.84054 0.01407943 -0.064721214 0.12500277 -0.018043265 -454.84054 0 59600 -454.84054 -454.84054 0.0010247468 0.020178224 -0.023449027 0.0063450433 -454.84054 0 59660 -454.84054 -454.84054 -6.5209511e-06 7.2357757e-06 0.00011282928 -0.00013962791 -454.84054 0 Loop time of 4.51474 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 = -454.840343306 -454.840535211 -454.840535211 Force two-norm initial, final = 0.276496 2.70076e-07 Force max component initial, final = 0.245688 1.14566e-07 Final line search alpha, max atom move = 1 1.14566e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6831 | 3.6831 | 3.6831 | 0.0 | 81.58 Neigh | 0.14457 | 0.14457 | 0.14457 | 0.0 | 3.20 Comm | 0.1399 | 0.1399 | 0.1399 | 0.0 | 3.10 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.02 Other | | 0.5461 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59660 -454.89526 -454.89526 -120.76395 241.74894 26.087677 -630.12847 -454.89526 0 59700 -454.896 -454.896 -35.781512 -64.744649 -28.233894 -14.365992 -454.896 0 59800 -454.89606 -454.89606 -16.47788 -28.014946 -3.9737142 -17.444979 -454.89606 0 59900 -454.89606 -454.89606 -0.59783968 -1.959711 -2.4539729 2.6201649 -454.89606 0 60000 -454.89606 -454.89606 -0.10807279 0.75153217 -0.059592011 -1.0161585 -454.89606 0 60059 -454.89606 -454.89606 -0.00012987559 -0.0069318867 -0.0045074265 0.011049686 -454.89606 0 Loop time of 4.12409 on 1 procs for 399 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 = -454.895263498 -454.896064144 -454.896064144 Force two-norm initial, final = 0.577186 2.3822e-05 Force max component initial, final = 0.516995 9.06614e-06 Final line search alpha, max atom move = 1 9.06614e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3026 | 3.3026 | 3.3026 | 0.0 | 80.08 Neigh | 0.35154 | 0.35154 | 0.35154 | 0.0 | 8.52 Comm | 0.18106 | 0.18106 | 0.18106 | 0.0 | 4.39 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.02 Other | | 0.288 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24965 ave 24965 max 24965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24965 Ave neighs/atom = 215.216 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60059 -454.97843 -454.97843 -181.15025 354.01786 47.356674 -944.82527 -454.97843 0 60100 -454.98011 -454.98011 30.140582 -42.744357 38.078802 95.087299 -454.98011 0 60200 -454.98024 -454.98024 0.44672385 -1.7835052 -2.1615198 5.2851966 -454.98024 0 60300 -454.98024 -454.98024 -1.4650121 -1.2536205 0.66726204 -3.8086779 -454.98024 0 60400 -454.98024 -454.98024 -0.13181753 -0.13483087 0.90474407 -1.1653658 -454.98024 0 60473 -454.98024 -454.98024 0.11773643 0.089881521 0.17605279 0.087274976 -454.98024 0 Loop time of 4.27386 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 = -454.978434595 -454.980241638 -454.980241638 Force two-norm initial, final = 0.863098 0.000211816 Force max component initial, final = 0.775114 0.000144414 Final line search alpha, max atom move = 1 0.000144414 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2833 | 3.2833 | 3.2833 | 0.0 | 76.82 Neigh | 0.36984 | 0.36984 | 0.36984 | 0.0 | 8.65 Comm | 0.137 | 0.137 | 0.137 | 0.0 | 3.21 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.021268 | 0.021268 | 0.021268 | 0.0 | 0.50 Other | | 0.4623 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24941 ave 24941 max 24941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24941 Ave neighs/atom = 215.009 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60473 -455.08929 -455.08929 -365.202 349.29177 65.581445 -1510.4792 -455.08929 0 60500 -455.09281 -455.09281 55.013983 152.02383 134.0007 -120.98258 -455.09281 0 60600 -455.09356 -455.09356 -32.04772 -14.080887 -21.000047 -61.062226 -455.09356 0 60700 -455.09365 -455.09365 3.9066102 -1.816711 20.723768 -7.1872265 -455.09365 0 60800 -455.09367 -455.09367 0.9749461 -0.99166618 1.6842086 2.2322959 -455.09367 0 60900 -455.09367 -455.09367 -2.7022489 -3.836565 -2.4671478 -1.8030338 -455.09367 0 61000 -455.09367 -455.09367 -0.086789937 -0.38539339 -0.10126304 0.22628662 -455.09367 0 61100 -455.09367 -455.09367 -0.2302077 -0.26963052 0.62506731 -1.0460599 -455.09367 0 61200 -455.09367 -455.09367 -0.03569974 -0.13159338 -0.1344305 0.15892466 -455.09367 0 61300 -455.09367 -455.09367 -0.00090210987 0.01232976 -0.010987917 -0.0040481734 -455.09367 0 61400 -455.09367 -455.09367 -5.2976029e-05 -0.00058611594 -7.0294362e-05 0.00049748222 -455.09367 0 61500 -455.09367 -455.09367 -3.4135258e-06 -1.0254194e-06 6.9576704e-08 -9.2847348e-06 -455.09367 0 61600 -455.09367 -455.09367 -1.1634317e-08 -2.3503823e-08 1.3099214e-08 -2.4498343e-08 -455.09367 0 61700 -455.09367 -455.09367 -1.0154323e-08 -1.0464429e-08 5.2127258e-09 -2.5211268e-08 -455.09367 0 61800 -455.09367 -455.09367 2.1426605e-09 4.7823794e-09 -1.6908031e-09 3.3364053e-09 -455.09367 0 61887 -455.09367 -455.09367 6.9363528e-10 -6.2521492e-09 3.1590202e-09 5.1740349e-09 -455.09367 0 Loop time of 14.6032 on 1 procs for 1414 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.089293037 -455.093672036 -455.093672036 Force two-norm initial, final = 1.31554 7.5551e-12 Force max component initial, final = 1.23898 5.12629e-12 Final line search alpha, max atom move = 1 5.12629e-12 Iterations, force evaluations = 1414 2828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.608 | 11.608 | 11.608 | 0.0 | 79.49 Neigh | 1.2503 | 1.2503 | 1.2503 | 0.0 | 8.56 Comm | 0.42493 | 0.42493 | 0.42493 | 0.0 | 2.91 Output | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.00 Modify | 0.023204 | 0.023204 | 0.023204 | 0.0 | 0.16 Other | | 1.297 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24982 ave 24982 max 24982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24982 Ave neighs/atom = 215.362 Neighbor list builds = 273 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61887 -455.23151 -455.23151 -429.92577 422.28636 94.380485 -1806.4441 -455.23151 0 61900 -455.23595 -455.23595 -285.60629 -16.96233 -549.49985 -290.35669 -455.23595 0 62000 -455.23757 -455.23757 2.8878937 52.178381 -16.633673 -26.881027 -455.23757 0 62100 -455.2376 -455.2376 9.4735064 0.47852058 13.770217 14.171782 -455.2376 0 62200 -455.2376 -455.2376 1.0784867 1.8507471 1.3368278 0.047885292 -455.2376 0 62300 -455.2376 -455.2376 0.28123544 0.53481682 -0.22533506 0.53422457 -455.2376 0 62400 -455.2376 -455.2376 0.012015241 0.0051737241 0.021640528 0.0092314707 -455.2376 0 62500 -455.2376 -455.2376 0.0038384382 0.0056136259 0.012298183 -0.006396494 -455.2376 0 62600 -455.2376 -455.2376 -0.001048737 -0.0026358417 -0.0036047477 0.0030943784 -455.2376 0 62700 -455.2376 -455.2376 -2.4903002e-07 -2.7918356e-07 -2.9845358e-07 -1.6945291e-07 -455.2376 0 62800 -455.2376 -455.2376 2.3927769e-09 1.2279791e-08 -1.0009291e-08 4.9078309e-09 -455.2376 0 62836 -455.2376 -455.2376 -9.1495945e-09 -1.3777472e-09 4.5652448e-09 -3.0636281e-08 -455.2376 0 Loop time of 9.36239 on 1 procs for 949 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 = -455.231508771 -455.237603807 -455.237603807 Force two-norm initial, final = 1.57608 2.57766e-11 Force max component initial, final = 1.48126 2.5123e-11 Final line search alpha, max atom move = 1 2.5123e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.982 | 7.982 | 7.982 | 0.0 | 85.26 Neigh | 0.43513 | 0.43513 | 0.43513 | 0.0 | 4.65 Comm | 0.29157 | 0.29157 | 0.29157 | 0.0 | 3.11 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.0018299 | 0.0018299 | 0.0018299 | 0.0 | 0.02 Other | | 0.6515 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24982 ave 24982 max 24982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24982 Ave neighs/atom = 215.362 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62836 -455.40227 -455.40227 -426.33824 412.41173 129.43698 -1820.8634 -455.40227 0 62900 -455.40887 -455.40887 62.810896 68.402122 69.746234 50.284333 -455.40887 0 63000 -455.40914 -455.40914 13.055239 21.915601 15.26306 1.9870557 -455.40914 0 63100 -455.40914 -455.40914 0.71408339 3.5024877 1.2552561 -2.6154937 -455.40914 0 63200 -455.40914 -455.40914 -0.090445224 -0.21478166 -0.20226015 0.14570614 -455.40914 0 63300 -455.40914 -455.40914 -0.27659755 -0.42615354 -0.073091831 -0.3305473 -455.40914 0 63400 -455.40914 -455.40914 0.044069242 0.069491005 -0.023421355 0.086138075 -455.40914 0 63463 -455.40914 -455.40914 0.0011484482 -0.005770108 -0.0063715391 0.015586992 -455.40914 0 Loop time of 6.32007 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.402269083 -455.409141752 -455.409141752 Force two-norm initial, final = 1.60257 1.61201e-05 Force max component initial, final = 1.49252 1.27774e-05 Final line search alpha, max atom move = 1 1.27774e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0655 | 5.0655 | 5.0655 | 0.0 | 80.15 Neigh | 0.55026 | 0.55026 | 0.55026 | 0.0 | 8.71 Comm | 0.1933 | 0.1933 | 0.1933 | 0.0 | 3.06 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.02 Other | | 0.5095 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24982 ave 24982 max 24982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24982 Ave neighs/atom = 215.362 Neighbor list builds = 94 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63463 -455.5953 -455.5953 -472.36531 415.72067 172.9637 -2005.7803 -455.5953 0 63500 -455.6033 -455.6033 -92.691665 44.094164 -90.417889 -231.75127 -455.6033 0 63600 -455.60385 -455.60385 -2.8410076 -3.8918719 5.7392224 -10.370373 -455.60385 0 63700 -455.60386 -455.60386 -3.6619902 -2.4869013 -4.4042032 -4.0948663 -455.60386 0 63800 -455.60386 -455.60386 0.11347642 1.1800348 0.37457445 -1.21418 -455.60386 0 63900 -455.60386 -455.60386 0.0044889196 -0.029573179 -0.066018097 0.10905804 -455.60386 0 64000 -455.60386 -455.60386 -0.018806734 -0.029045789 0.090253684 -0.1176281 -455.60386 0 64100 -455.60386 -455.60386 0.00032265053 -0.023941641 -0.016809412 0.041719005 -455.60386 0 64200 -455.60386 -455.60386 -0.0089916329 -0.021608244 -0.008521632 0.0031549778 -455.60386 0 64300 -455.60386 -455.60386 -9.6451038e-08 3.4577847e-08 2.3441893e-08 -3.4737285e-07 -455.60386 0 64349 -455.60386 -455.60386 -9.8849495e-08 2.4958842e-08 -2.3154892e-07 -8.9958409e-08 -455.60386 0 Loop time of 9.00504 on 1 procs for 886 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.595299663 -455.603864408 -455.603864408 Force two-norm initial, final = 1.76168 2.06469e-10 Force max component initial, final = 1.64356 1.89675e-10 Final line search alpha, max atom move = 1 1.89675e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3205 | 7.3205 | 7.3205 | 0.0 | 81.29 Neigh | 0.70422 | 0.70422 | 0.70422 | 0.0 | 7.82 Comm | 0.25825 | 0.25825 | 0.25825 | 0.0 | 2.87 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.00 Modify | 0.0017347 | 0.0017347 | 0.0017347 | 0.0 | 0.02 Other | | 0.7199 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 136 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64349 -455.80407 -455.80407 -435.2251 561.47711 234.69486 -2101.8473 -455.80407 0 64400 -455.81336 -455.81336 77.141054 129.07262 41.872142 60.4784 -455.81336 0 64500 -455.81379 -455.81379 -5.3206673 -25.156529 2.9783277 6.2161991 -455.81379 0 64600 -455.8138 -455.8138 0.38535881 -3.2125104 4.0762281 0.29235877 -455.8138 0 64700 -455.8138 -455.8138 0.50662667 0.13320685 0.83273347 0.55393968 -455.8138 0 64800 -455.8138 -455.8138 0.94764988 1.6131156 0.29280143 0.93703265 -455.8138 0 64900 -455.8138 -455.8138 0.23196427 0.187757 0.28401666 0.22411914 -455.8138 0 65000 -455.8138 -455.8138 0.017692584 -0.031076195 0.057721259 0.026432689 -455.8138 0 65100 -455.8138 -455.8138 0.00030664442 0.0048036787 -0.004659085 0.00077533955 -455.8138 0 65195 -455.8138 -455.8138 -3.1858374e-06 -5.5078724e-06 -4.2482076e-06 1.9856791e-07 -455.8138 0 Loop time of 8.35258 on 1 procs for 846 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 = -455.804069462 -455.813796611 -455.813796611 Force two-norm initial, final = 1.87393 7.18588e-09 Force max component initial, final = 1.72168 4.50918e-09 Final line search alpha, max atom move = 1 4.50918e-09 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0721 | 7.0721 | 7.0721 | 0.0 | 84.67 Neigh | 0.42572 | 0.42572 | 0.42572 | 0.0 | 5.10 Comm | 0.22441 | 0.22441 | 0.22441 | 0.0 | 2.69 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.042513 | 0.042513 | 0.042513 | 0.0 | 0.51 Other | | 0.5875 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65195 -456.02134 -456.02134 -509.33229 450.35432 185.11694 -2163.4681 -456.02134 0 65200 -456.02827 -456.02827 -141.00671 75.473784 22.722863 -521.21677 -456.02827 0 65300 -456.03186 -456.03186 48.931767 32.734165 22.290243 91.770893 -456.03186 0 65400 -456.03197 -456.03197 -2.6984498 -4.3687876 -3.9487525 0.22219071 -456.03197 0 65500 -456.03197 -456.03197 1.0641869 -2.7335106 0.64452713 5.2815441 -456.03197 0 65600 -456.03197 -456.03197 0.061260105 0.033853247 0.034700213 0.11522686 -456.03197 0 65700 -456.03197 -456.03197 0.001384804 0.001305044 0.00059263423 0.0022567339 -456.03197 0 65800 -456.03197 -456.03197 -0.00018442585 -0.00012226978 -0.00019958002 -0.00023142774 -456.03197 0 65900 -456.03197 -456.03197 -1.6641627e-07 -1.407738e-07 -1.9628911e-07 -1.621859e-07 -456.03197 0 66000 -456.03197 -456.03197 -7.1775863e-09 1.9979681e-09 -8.3500147e-09 -1.5180712e-08 -456.03197 0 66061 -456.03197 -456.03197 5.472097e-09 2.376818e-08 9.8061784e-09 -1.7158067e-08 -456.03197 0 Loop time of 8.57731 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.021338224 -456.031970855 -456.031970855 Force two-norm initial, final = 1.90314 2.57619e-11 Force max component initial, final = 1.77158 1.94516e-11 Final line search alpha, max atom move = 1 1.94516e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8858 | 6.8858 | 6.8858 | 0.0 | 80.28 Neigh | 0.55208 | 0.55208 | 0.55208 | 0.0 | 6.44 Comm | 0.34442 | 0.34442 | 0.34442 | 0.0 | 4.02 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.022013 | 0.022013 | 0.022013 | 0.0 | 0.26 Other | | 0.7727 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 102 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66061 -456.23862 -456.23862 -470.84636 381.405 310.38883 -2104.3329 -456.23862 0 66100 -456.2482 -456.2482 12.028569 49.857348 68.826409 -82.59805 -456.2482 0 66200 -456.24899 -456.24899 0.18589663 -12.970689 4.5146298 9.0137488 -456.24899 0 66300 -456.24901 -456.24901 -0.067553509 -0.21518917 -0.39357333 0.40610197 -456.24901 0 66400 -456.24901 -456.24901 0.28973923 -0.067563306 1.3333069 -0.39652594 -456.24901 0 66500 -456.24901 -456.24901 -0.042624832 0.226804 0.024760613 -0.37943911 -456.24901 0 66600 -456.24901 -456.24901 -0.059963113 -0.043488153 -0.11352411 -0.022877077 -456.24901 0 66700 -456.24901 -456.24901 -0.00087086527 -0.0034964359 -0.00075980363 0.0016436438 -456.24901 0 66800 -456.24901 -456.24901 3.0941529e-05 -0.00043368812 -0.00060489506 0.0011314078 -456.24901 0 66900 -456.24901 -456.24901 -1.7669375e-08 -9.0743244e-08 1.7845418e-07 -1.4071906e-07 -456.24901 0 66996 -456.24901 -456.24901 1.2871262e-08 2.4538664e-08 1.0353928e-08 3.7211944e-09 -456.24901 0 Loop time of 9.43946 on 1 procs for 935 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 = -456.23862019 -456.249010461 -456.249010461 Force two-norm initial, final = 1.85583 2.78117e-11 Force max component initial, final = 1.72254 2.0076e-11 Final line search alpha, max atom move = 1 2.0076e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3595 | 7.3595 | 7.3595 | 0.0 | 77.97 Neigh | 0.80422 | 0.80422 | 0.80422 | 0.0 | 8.52 Comm | 0.4037 | 0.4037 | 0.4037 | 0.0 | 4.28 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.00 Modify | 0.04253 | 0.04253 | 0.04253 | 0.0 | 0.45 Other | | 0.8291 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 Neighbor list builds = 138 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66996 -456.4447 -456.4447 -442.97802 235.06556 392.07758 -1956.0772 -456.4447 0 67000 -456.4505 -456.4505 532.75188 523.24268 261.61349 813.39946 -456.4505 0 67100 -456.45375 -456.45375 -30.543778 2.4428131 -6.5869252 -87.487223 -456.45375 0 67200 -456.45397 -456.45397 -5.5561894 -31.901644 -6.1871081 21.420183 -456.45397 0 67300 -456.45397 -456.45397 -0.30629332 -0.30791945 -0.97675178 0.36579127 -456.45397 0 67400 -456.45397 -456.45397 0.35986866 0.21409568 0.49719726 0.36831303 -456.45397 0 67500 -456.45397 -456.45397 -0.0031575073 -0.003579403 -0.013785066 0.0078919475 -456.45397 0 67600 -456.45397 -456.45397 0.00012587864 0.00018961225 0.00016139645 2.6627231e-05 -456.45397 0 67700 -456.45397 -456.45397 -9.7780381e-09 -6.1526999e-08 2.8458359e-07 -2.5239071e-07 -456.45397 0 67723 -456.45397 -456.45397 5.1674089e-08 3.0058083e-07 4.0109386e-07 -5.4665242e-07 -456.45397 0 Loop time of 7.75563 on 1 procs for 727 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 = -456.444702357 -456.453970337 -456.453970337 Force two-norm initial, final = 1.72671 1.14954e-09 Force max component initial, final = 1.60066 4.47428e-10 Final line search alpha, max atom move = 1 4.47428e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9926 | 5.9926 | 5.9926 | 0.0 | 77.27 Neigh | 0.96932 | 0.96932 | 0.96932 | 0.0 | 12.50 Comm | 0.17241 | 0.17241 | 0.17241 | 0.0 | 2.22 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.00 Modify | 0.0015192 | 0.0015192 | 0.0015192 | 0.0 | 0.02 Other | | 0.6195 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4786 ave 4786 max 4786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 190 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67723 -456.62692 -456.62692 -358.58929 75.143738 545.03136 -1695.943 -456.62692 0 67800 -456.63396 -456.63396 2.6302746 27.768524 -39.981672 20.103972 -456.63396 0 67900 -456.63411 -456.63411 -1.1092266 0.65695442 -2.7274121 -1.2572223 -456.63411 0 68000 -456.63412 -456.63412 0.71731171 0.55458376 0.18021988 1.4171315 -456.63412 0 68100 -456.63412 -456.63412 -0.07097949 -0.13868711 -0.016703616 -0.057547739 -456.63412 0 68149 -456.63412 -456.63412 0.0067671315 0.0081198304 0.0017489294 0.010432635 -456.63412 0 Loop time of 4.48136 on 1 procs for 426 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 = -456.626923534 -456.634116817 -456.634116817 Force two-norm initial, final = 1.53078 1.15815e-05 Force max component initial, final = 1.38739 8.53658e-06 Final line search alpha, max atom move = 1 8.53658e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4502 | 3.4502 | 3.4502 | 0.0 | 76.99 Neigh | 0.53415 | 0.53415 | 0.53415 | 0.0 | 11.92 Comm | 0.14265 | 0.14265 | 0.14265 | 0.0 | 3.18 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.02 Other | | 0.3533 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4785 ave 4785 max 4785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68149 -456.77448 -456.77448 -161.07622 67.627307 655.1579 -1206.0139 -456.77448 0 68200 -456.77866 -456.77866 15.697856 16.112721 66.049868 -35.069021 -456.77866 0 68300 -456.77883 -456.77883 -0.1647116 8.2202598 -17.510332 8.7959374 -456.77883 0 68400 -456.77884 -456.77884 -1.5192513 -2.4474549 -1.3778422 -0.73245673 -456.77884 0 68500 -456.77884 -456.77884 0.50601153 0.59713103 0.53273004 0.38817352 -456.77884 0 68600 -456.77884 -456.77884 0.014147977 0.017592244 0.0046266288 0.020225057 -456.77884 0 68700 -456.77884 -456.77884 1.0492297e-05 -6.6881969e-05 1.7213855e-05 8.1145006e-05 -456.77884 0 68800 -456.77884 -456.77884 2.7236467e-06 3.5271967e-06 1.7016514e-06 2.9420921e-06 -456.77884 0 68900 -456.77884 -456.77884 2.1728413e-08 2.8609774e-08 -1.183401e-08 4.8409474e-08 -456.77884 0 68906 -456.77884 -456.77884 5.8434934e-09 4.3592606e-09 8.6406566e-09 4.5305629e-09 -456.77884 0 Loop time of 7.43476 on 1 procs for 757 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 = -456.774475863 -456.778835709 -456.778835709 Force two-norm initial, final = 1.18251 1.04182e-11 Force max component initial, final = 0.98637 7.0645e-12 Final line search alpha, max atom move = 1 7.0645e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0975 | 6.0975 | 6.0975 | 0.0 | 82.01 Neigh | 0.4116 | 0.4116 | 0.4116 | 0.0 | 5.54 Comm | 0.24356 | 0.24356 | 0.24356 | 0.0 | 3.28 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.0014777 | 0.0014777 | 0.0014777 | 0.0 | 0.02 Other | | 0.6803 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68906 -456.88085 -456.88085 11.926429 41.059836 781.82689 -787.10744 -456.88085 0 69000 -456.88285 -456.88285 -27.575633 -31.524376 -34.010009 -17.192513 -456.88285 0 69100 -456.88287 -456.88287 0.63719871 4.2667662 -1.9791859 -0.37598411 -456.88287 0 69200 -456.88287 -456.88287 0.12046082 -0.014272442 -2.1348979 2.5105528 -456.88287 0 69300 -456.88287 -456.88287 0.17766134 -0.043392 0.3650755 0.21130052 -456.88287 0 69398 -456.88287 -456.88287 0.00072813087 -1.2426792e-05 0.0012788875 0.00091793185 -456.88287 0 Loop time of 4.95431 on 1 procs for 492 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 = -456.880854037 -456.882866196 -456.882866196 Force two-norm initial, final = 0.942344 1.90969e-06 Force max component initial, final = 0.643667 1.04556e-06 Final line search alpha, max atom move = 1 1.04556e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1595 | 4.1595 | 4.1595 | 0.0 | 83.96 Neigh | 0.34712 | 0.34712 | 0.34712 | 0.0 | 7.01 Comm | 0.10347 | 0.10347 | 0.10347 | 0.0 | 2.09 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.02 Other | | 0.3431 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69398 -456.94364 -456.94364 -33.035968 -434.19841 803.88192 -468.79142 -456.94364 0 69400 -456.94383 -456.94383 -99.633844 36.41054 -177.9243 -157.38777 -456.94383 0 69500 -456.94444 -456.94444 4.4280403 4.3871609 -0.33559232 9.2325524 -456.94444 0 69600 -456.94444 -456.94444 -0.42564843 0.092990136 -1.2323391 -0.13759629 -456.94444 0 69700 -456.94444 -456.94444 -0.096630499 0.23965038 0.28851507 -0.81805695 -456.94444 0 69800 -456.94444 -456.94444 -0.2515958 -0.14952935 0.23938378 -0.84464183 -456.94444 0 69900 -456.94444 -456.94444 -0.13509124 -0.053969963 -0.23786806 -0.1134357 -456.94444 0 70000 -456.94444 -456.94444 0.0081110889 0.009674665 0.0098560484 0.0048025533 -456.94444 0 70037 -456.94444 -456.94444 -0.0078021334 -0.0051952555 -0.0099336261 -0.0082775188 -456.94444 0 Loop time of 6.08509 on 1 procs for 639 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.943637739 -456.94443714 -456.94443714 Force two-norm initial, final = 0.852585 1.18085e-05 Force max component initial, final = 0.657385 8.12061e-06 Final line search alpha, max atom move = 1 8.12061e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.201 | 5.201 | 5.201 | 0.0 | 85.47 Neigh | 0.084137 | 0.084137 | 0.084137 | 0.0 | 1.38 Comm | 0.17283 | 0.17283 | 0.17283 | 0.0 | 2.84 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.021649 | 0.021649 | 0.021649 | 0.0 | 0.36 Other | | 0.6053 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4790 ave 4790 max 4790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70037 -456.96135 -456.96135 -35.857653 -776.15551 820.28073 -151.69819 -456.96135 0 70100 -456.96165 -456.96165 -0.96230992 -0.10307416 -0.35646859 -2.427387 -456.96165 0 70200 -456.96166 -456.96166 0.3414503 0.024851224 -0.85004852 1.8495482 -456.96166 0 70300 -456.96166 -456.96166 0.19335874 1.8729923 -1.8027193 0.50980322 -456.96166 0 70400 -456.96166 -456.96166 0.026520925 0.42762575 -0.19503637 -0.15302661 -456.96166 0 70472 -456.96166 -456.96166 0.00087457151 -0.0011481406 -0.0056811265 0.0094529816 -456.96166 0 Loop time of 4.13712 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 = -456.961346523 -456.961655732 -456.961655732 Force two-norm initial, final = 0.933164 1.26601e-05 Force max component initial, final = 0.670782 7.73032e-06 Final line search alpha, max atom move = 1 7.73032e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5023 | 3.5023 | 3.5023 | 0.0 | 84.65 Neigh | 0.055857 | 0.055857 | 0.055857 | 0.0 | 1.35 Comm | 0.21929 | 0.21929 | 0.21929 | 0.0 | 5.30 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.02 Other | | 0.3587 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70472 -456.94185 -456.94185 42.128646 -0.4973638 -50.253153 177.13645 -456.94185 0 70500 -456.94193 -456.94193 -1.5404486 -1.5200008 -0.64448973 -2.4568552 -456.94193 0 70600 -456.94193 -456.94193 -0.17780998 0.18653587 -0.32582957 -0.39413625 -456.94193 0 70700 -456.94193 -456.94193 0.0044599799 0.009634532 -0.0019051818 0.0056505895 -456.94193 0 70800 -456.94193 -456.94193 0.00038110786 0.0029586535 -0.0023024143 0.00048708436 -456.94193 0 70900 -456.94193 -456.94193 4.0707808e-06 4.2994674e-06 3.9500411e-06 3.9628339e-06 -456.94193 0 70953 -456.94193 -456.94193 -2.6973757e-08 4.8104519e-08 1.0167888e-07 -2.3070467e-07 -456.94193 0 Loop time of 4.52997 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 = -456.941852776 -456.941932748 -456.941932748 Force two-norm initial, final = 0.158346 2.11765e-10 Force max component initial, final = 0.14485 1.88649e-10 Final line search alpha, max atom move = 1 1.88649e-10 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9292 | 3.9292 | 3.9292 | 0.0 | 86.74 Neigh | 0.030288 | 0.030288 | 0.030288 | 0.0 | 0.67 Comm | 0.12697 | 0.12697 | 0.12697 | 0.0 | 2.80 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.02 Other | | 0.4424 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70953 -456.91673 -456.91673 53.323739 -871.44925 804.19901 227.22146 -456.91673 0 71000 -456.91711 -456.91711 -13.930976 6.6903844 -37.431504 -11.051807 -456.91711 0 71100 -456.91712 -456.91712 0.60489866 -0.2896119 1.4758249 0.62848293 -456.91712 0 71200 -456.91712 -456.91712 -0.35174271 -0.13934882 -0.85844942 -0.057429876 -456.91712 0 71300 -456.91712 -456.91712 -0.14922844 0.00010088655 -0.093276317 -0.35450989 -456.91712 0 71400 -456.91712 -456.91712 0.0086346531 0.017147316 0.0029053102 0.0058513329 -456.91712 0 71500 -456.91712 -456.91712 1.4471399e-05 1.4679141e-05 2.4128848e-05 4.6062083e-06 -456.91712 0 71600 -456.91712 -456.91712 8.3430426e-06 6.7763993e-06 7.9117233e-06 1.0341005e-05 -456.91712 0 71700 -456.91712 -456.91712 -1.5745707e-08 -2.3762207e-08 -3.2427955e-08 8.9530407e-09 -456.91712 0 71745 -456.91712 -456.91712 1.9557335e-08 1.2836211e-08 3.5635814e-08 1.019998e-08 -456.91712 0 Loop time of 7.5318 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.916730222 -456.917117301 -456.917117301 Force two-norm initial, final = 0.989604 3.34416e-11 Force max component initial, final = 0.712627 2.91322e-11 Final line search alpha, max atom move = 1 2.91322e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5762 | 6.5762 | 6.5762 | 0.0 | 87.31 Neigh | 0.16561 | 0.16561 | 0.16561 | 0.0 | 2.20 Comm | 0.24676 | 0.24676 | 0.24676 | 0.0 | 3.28 Output | 0.020702 | 0.020702 | 0.020702 | 0.0 | 0.27 Modify | 0.0015779 | 0.0015779 | 0.0015779 | 0.0 | 0.02 Other | | 0.5209 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4784 ave 4784 max 4784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71745 -456.86594 -456.86594 -18.675102 -1072.1747 643.73306 372.41638 -456.86594 0 71800 -456.86659 -456.86659 3.4783317 -20.544722 15.465457 15.514259 -456.86659 0 71900 -456.8666 -456.8666 -0.22036081 0.080355413 -1.749847 1.0084092 -456.8666 0 72000 -456.86661 -456.86661 -1.1719532 -2.3025046 -0.87719226 -0.33616263 -456.86661 0 72100 -456.86661 -456.86661 -0.54652199 -0.49929879 -0.67381326 -0.46645393 -456.86661 0 72200 -456.86661 -456.86661 -0.0021186657 -0.0017100504 -0.0029344055 -0.0017115412 -456.86661 0 72300 -456.86661 -456.86661 1.2681951e-05 2.7812967e-06 -3.4529668e-06 3.8717523e-05 -456.86661 0 72400 -456.86661 -456.86661 1.3980149e-09 5.6819962e-09 2.8390104e-09 -4.326962e-09 -456.86661 0 72493 -456.86661 -456.86661 -3.0701563e-09 -5.176707e-09 -4.7647339e-10 -3.5572885e-09 -456.86661 0 Loop time of 7.1553 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 = -456.865937851 -456.866605193 -456.866605193 Force two-norm initial, final = 1.07368 6.21458e-12 Force max component initial, final = 0.876796 4.2351e-12 Final line search alpha, max atom move = 1 4.2351e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9753 | 5.9753 | 5.9753 | 0.0 | 83.51 Neigh | 0.20688 | 0.20688 | 0.20688 | 0.0 | 2.89 Comm | 0.21984 | 0.21984 | 0.21984 | 0.0 | 3.07 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.00 Modify | 0.042298 | 0.042298 | 0.042298 | 0.0 | 0.59 Other | | 0.7107 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72493 -456.80073 -456.80073 44.147713 -986.66896 599.90601 519.20609 -456.80073 0 72500 -456.80146 -456.80146 44.350235 153.00526 -5.0493488 -14.905206 -456.80146 0 72600 -456.80169 -456.80169 2.5304145 -3.3225383 5.5193075 5.3944744 -456.80169 0 72700 -456.8017 -456.8017 -0.81368617 -0.44865614 -0.74533343 -1.2470689 -456.8017 0 72800 -456.8017 -456.8017 -0.40293149 -0.51259316 -0.011346348 -0.68485497 -456.8017 0 72900 -456.8017 -456.8017 -0.12846467 -0.21270257 -0.011957076 -0.16073437 -456.8017 0 73000 -456.8017 -456.8017 0.00016249147 0.0014481131 -0.00083292128 -0.00012771738 -456.8017 0 73036 -456.8017 -456.8017 0.0004622969 0.0015941383 3.1071364e-05 -0.00023831901 -456.8017 0 Loop time of 5.26381 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.800734103 -456.801695633 -456.801695633 Force two-norm initial, final = 1.0475 1.97271e-06 Force max component initial, final = 0.806863 1.30416e-06 Final line search alpha, max atom move = 1 1.30416e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3817 | 4.3817 | 4.3817 | 0.0 | 83.24 Neigh | 0.18963 | 0.18963 | 0.18963 | 0.0 | 3.60 Comm | 0.13203 | 0.13203 | 0.13203 | 0.0 | 2.51 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.02 Other | | 0.5591 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73036 -456.73248 -456.73248 146.098 -768.1234 562.04842 644.36898 -456.73248 0 73100 -456.73359 -456.73359 5.7215006 3.838582 10.519843 2.8060767 -456.73359 0 73200 -456.7336 -456.7336 -1.0106416 2.0960614 -2.6922467 -2.4357397 -456.7336 0 73300 -456.7336 -456.7336 -0.080685656 0.086935591 -0.30542791 -0.023564645 -456.7336 0 73379 -456.7336 -456.7336 -0.016331463 -0.016583256 -0.019505409 -0.012905725 -456.7336 0 Loop time of 3.48652 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 = -456.732480191 -456.733602178 -456.733602178 Force two-norm initial, final = 0.956366 2.52613e-05 Force max component initial, final = 0.62816 1.59493e-05 Final line search alpha, max atom move = 1 1.59493e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8336 | 2.8336 | 2.8336 | 0.0 | 81.27 Neigh | 0.25322 | 0.25322 | 0.25322 | 0.0 | 7.26 Comm | 0.11921 | 0.11921 | 0.11921 | 0.0 | 3.42 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.02 Other | | 0.2797 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73379 -456.67058 -456.67058 101.35914 -640.02513 413.00607 531.09647 -456.67058 0 73400 -456.67134 -456.67134 -57.007709 -36.392946 -10.230063 -124.40012 -456.67134 0 73500 -456.67142 -456.67142 -4.28322 -7.6555226 3.1122571 -8.3063943 -456.67142 0 73600 -456.67142 -456.67142 0.86620009 0.92721839 0.3090543 1.3623276 -456.67142 0 73700 -456.67142 -456.67142 -0.0011240462 -0.091692129 0.077425809 0.010894181 -456.67142 0 73800 -456.67142 -456.67142 -0.0062624217 -0.007694043 -0.0069155616 -0.0041776603 -456.67142 0 73900 -456.67142 -456.67142 7.094312e-06 -1.1520915e-06 1.5182267e-05 7.2527603e-06 -456.67142 0 74000 -456.67142 -456.67142 3.4711464e-08 3.6041639e-08 3.1025235e-08 3.7067518e-08 -456.67142 0 74062 -456.67142 -456.67142 -3.8354402e-09 -3.7038317e-09 -2.350577e-10 -7.5674313e-09 -456.67142 0 Loop time of 6.57157 on 1 procs for 683 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 = -456.670576958 -456.67142287 -456.67142287 Force two-norm initial, final = 0.776163 1.14036e-11 Force max component initial, final = 0.523447 6.18853e-12 Final line search alpha, max atom move = 1 6.18853e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2776 | 5.2776 | 5.2776 | 0.0 | 80.31 Neigh | 0.14966 | 0.14966 | 0.14966 | 0.0 | 2.28 Comm | 0.28644 | 0.28644 | 0.28644 | 0.0 | 4.36 Output | 0.020742 | 0.020742 | 0.020742 | 0.0 | 0.32 Modify | 0.0013726 | 0.0013726 | 0.0013726 | 0.0 | 0.02 Other | | 0.8358 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74062 -456.62046 -456.62046 -112.61297 -577.76189 167.68035 72.242645 -456.62046 0 74100 -456.6208 -456.6208 -8.5909294 -15.263786 -6.810894 -3.6981079 -456.6208 0 74200 -456.62082 -456.62082 1.1647443 4.7084464 2.351156 -3.5653696 -456.62082 0 74300 -456.62082 -456.62082 0.0044455237 0.0080709275 -0.26256427 0.26782991 -456.62082 0 74400 -456.62082 -456.62082 -0.16976847 -0.079662373 -0.48090603 0.051262986 -456.62082 0 74500 -456.62082 -456.62082 -0.0022886481 -0.054710371 -0.10578996 0.15363439 -456.62082 0 74544 -456.62082 -456.62082 0.0075744971 -0.013309119 -0.020487675 0.056520285 -456.62082 0 Loop time of 4.6492 on 1 procs for 482 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 = -456.620457066 -456.620820278 -456.620820278 Force two-norm initial, final = 0.508808 5.8491e-05 Force max component initial, final = 0.472553 4.62248e-05 Final line search alpha, max atom move = 1 4.62248e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0378 | 4.0378 | 4.0378 | 0.0 | 86.85 Neigh | 0.099429 | 0.099429 | 0.099429 | 0.0 | 2.14 Comm | 0.18148 | 0.18148 | 0.18148 | 0.0 | 3.90 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.02 Other | | 0.3293 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74544 -456.5868 -456.5868 10.184035 -323.60178 109.98028 244.1736 -456.5868 0 74600 -456.58701 -456.58701 5.9446492 5.4298168 9.8808803 2.5232507 -456.58701 0 74700 -456.58701 -456.58701 1.6313249 3.8233905 2.9187066 -1.8481224 -456.58701 0 74800 -456.58701 -456.58701 0.45973932 1.4831474 1.197951 -1.3018804 -456.58701 0 74900 -456.58701 -456.58701 -0.01379093 -0.029770722 -0.00086544523 -0.010736624 -456.58701 0 75000 -456.58701 -456.58701 0.00035780881 0.00024798902 0.00034083241 0.00048460499 -456.58701 0 75002 -456.58701 -456.58701 -9.6478323e-07 -9.3941965e-06 1.8153642e-05 -1.1653796e-05 -456.58701 0 Loop time of 4.43416 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 = -456.58679623 -456.58701306 -456.58701306 Force two-norm initial, final = 0.353455 1.20474e-07 Force max component initial, final = 0.264668 3.19786e-08 Final line search alpha, max atom move = 1 3.19786e-08 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9732 | 3.9732 | 3.9732 | 0.0 | 89.61 Neigh | 0.15043 | 0.15043 | 0.15043 | 0.0 | 3.39 Comm | 0.1268 | 0.1268 | 0.1268 | 0.0 | 2.86 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.02 Other | | 0.1826 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75002 -456.57195 -456.57195 -217.86758 -146.51554 -47.250584 -459.83661 -456.57195 0 75100 -456.57209 -456.57209 0.010979993 -2.5495602 3.8669205 -1.2844204 -456.57209 0 75200 -456.57209 -456.57209 -0.18219057 -1.7732677 -0.08489274 1.3115887 -456.57209 0 75300 -456.57209 -456.57209 -0.49991415 -0.85211811 -0.89244867 0.24482432 -456.57209 0 75400 -456.57209 -456.57209 0.12888911 0.40565518 -0.01816462 -0.00082323049 -456.57209 0 75500 -456.57209 -456.57209 -0.017002379 -0.01079022 -0.019865702 -0.020351217 -456.57209 0 75600 -456.57209 -456.57209 0.00058999739 0.00073566732 0.00059225872 0.00044206612 -456.57209 0 75700 -456.57209 -456.57209 -1.5370925e-05 -1.3723404e-05 -2.0031135e-05 -1.2358234e-05 -456.57209 0 75800 -456.57209 -456.57209 5.9962713e-08 -5.3067349e-10 8.4241795e-08 9.6177018e-08 -456.57209 0 Loop time of 7.75301 on 1 procs for 798 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 = -456.571952647 -456.572094209 -456.572094209 Force two-norm initial, final = 0.397812 1.05495e-10 Force max component initial, final = 0.376095 7.86617e-11 Final line search alpha, max atom move = 1 7.86617e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6132 | 6.6132 | 6.6132 | 0.0 | 85.30 Neigh | 0.21606 | 0.21606 | 0.21606 | 0.0 | 2.79 Comm | 0.28393 | 0.28393 | 0.28393 | 0.0 | 3.66 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.00 Modify | 0.001678 | 0.001678 | 0.001678 | 0.0 | 0.02 Other | | 0.6379 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75800 -456.57906 -456.57906 -75.825365 -20.392963 -53.610857 -153.47227 -456.57906 0 75900 -456.57912 -456.57912 9.6236673 12.268382 -1.9864078 18.589027 -456.57912 0 76000 -456.57912 -456.57912 -0.058988218 -0.82894946 -0.061971824 0.71395663 -456.57912 0 76100 -456.57912 -456.57912 -0.14006778 0.44814317 0.86626048 -1.734607 -456.57912 0 76200 -456.57912 -456.57912 0.015624713 0.056661873 -0.011673611 0.0018858775 -456.57912 0 76300 -456.57912 -456.57912 0.00020695631 0.0014229431 -0.0010407767 0.00023870248 -456.57912 0 76400 -456.57912 -456.57912 1.3182225e-05 -6.2268572e-05 -3.1345217e-05 0.00013316046 -456.57912 0 76500 -456.57912 -456.57912 1.6126257e-06 -1.6408807e-06 6.1270382e-06 3.5171979e-07 -456.57912 0 76597 -456.57912 -456.57912 3.3970227e-08 5.635788e-08 5.6225412e-09 3.9930259e-08 -456.57912 0 Loop time of 7.59521 on 1 procs for 797 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 = -456.579060893 -456.579123021 -456.579123021 Force two-norm initial, final = 0.13839 5.74002e-11 Force max component initial, final = 0.125508 4.60871e-11 Final line search alpha, max atom move = 1 4.60871e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4631 | 6.4631 | 6.4631 | 0.0 | 85.09 Neigh | 0.03219 | 0.03219 | 0.03219 | 0.0 | 0.42 Comm | 0.2205 | 0.2205 | 0.2205 | 0.0 | 2.90 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.00158 | 0.00158 | 0.00158 | 0.0 | 0.02 Other | | 0.8776 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76597 -456.60673 -456.60673 -214.33906 166.5462 -200.96704 -608.59633 -456.60673 0 76600 -456.6068 -456.6068 61.065186 -137.21914 209.80807 110.60663 -456.6068 0 76700 -456.60722 -456.60722 -4.049579 -13.514607 -2.2817269 3.6475971 -456.60722 0 76800 -456.60723 -456.60723 -5.3972274 -15.257536 6.7532903 -7.6874371 -456.60723 0 76900 -456.60723 -456.60723 0.892654 1.4797171 0.13860455 1.0596403 -456.60723 0 77000 -456.60723 -456.60723 -0.03539041 -0.18429723 -0.011970047 0.09009605 -456.60723 0 77100 -456.60723 -456.60723 -0.0020648235 -0.0063762899 0.0085834208 -0.0084016013 -456.60723 0 77200 -456.60723 -456.60723 -0.0011231075 5.0221324e-05 -0.00047476489 -0.0029447788 -456.60723 0 77300 -456.60723 -456.60723 -0.00010846611 -0.00012525135 -0.0001804604 -1.9686585e-05 -456.60723 0 77400 -456.60723 -456.60723 -1.4701631e-07 -2.5644054e-07 -6.6160583e-08 -1.184478e-07 -456.60723 0 77445 -456.60723 -456.60723 4.0386484e-09 8.5035489e-09 1.8873522e-08 -1.5261126e-08 -456.60723 0 Loop time of 8.45305 on 1 procs for 848 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.606730991 -456.607231055 -456.607231055 Force two-norm initial, final = 0.549006 2.57889e-11 Force max component initial, final = 0.497682 1.54325e-11 Final line search alpha, max atom move = 1 1.54325e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2194 | 7.2194 | 7.2194 | 0.0 | 85.41 Neigh | 0.33859 | 0.33859 | 0.33859 | 0.0 | 4.01 Comm | 0.21996 | 0.21996 | 0.21996 | 0.0 | 2.60 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.0016916 | 0.0016916 | 0.0016916 | 0.0 | 0.02 Other | | 0.6731 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77445 -456.65245 -456.65245 -92.610698 484.71932 -320.44272 -442.1087 -456.65245 0 77500 -456.65296 -456.65296 -2.5051654 -4.3227244 -1.4327703 -1.7600015 -456.65296 0 77600 -456.65297 -456.65297 0.9181513 -0.07091159 1.5343272 1.2910383 -456.65297 0 77700 -456.65297 -456.65297 -0.67079828 -1.0949052 -0.10666066 -0.81082896 -456.65297 0 77800 -456.65297 -456.65297 0.19744959 0.46277681 0.24194034 -0.11236837 -456.65297 0 77900 -456.65297 -456.65297 0.0042800515 -0.00082006319 -0.0094536165 0.023113834 -456.65297 0 78000 -456.65297 -456.65297 1.5223234e-05 -0.00055084798 -0.00020642946 0.00080294714 -456.65297 0 78100 -456.65297 -456.65297 1.1998976e-06 3.8659417e-06 4.6658856e-06 -4.9321343e-06 -456.65297 0 78200 -456.65297 -456.65297 2.2886547e-08 3.4144812e-08 2.3246922e-09 3.2190138e-08 -456.65297 0 78300 -456.65297 -456.65297 4.7749354e-08 8.8341701e-08 2.1226709e-08 3.3679652e-08 -456.65297 0 78334 -456.65297 -456.65297 1.4622403e-08 1.3483771e-08 1.5156074e-08 1.5227364e-08 -456.65297 0 Loop time of 8.62153 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 = -456.652452901 -456.652967588 -456.652967588 Force two-norm initial, final = 0.609197 2.93118e-11 Force max component initial, final = 0.396332 1.24515e-11 Final line search alpha, max atom move = 1 1.24515e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4575 | 7.4575 | 7.4575 | 0.0 | 86.50 Neigh | 0.13799 | 0.13799 | 0.13799 | 0.0 | 1.60 Comm | 0.22762 | 0.22762 | 0.22762 | 0.0 | 2.64 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.022131 | 0.022131 | 0.022131 | 0.0 | 0.26 Other | | 0.776 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25157 ave 25157 max 25157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25157 Ave neighs/atom = 216.871 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78334 -456.71007 -456.71007 -146.96552 571.97466 -444.00323 -568.86798 -456.71007 0 78400 -456.71091 -456.71091 11.92433 19.339332 -17.260813 33.69447 -456.71091 0 78500 -456.71094 -456.71094 -0.43070855 1.5650316 3.3012942 -6.1584514 -456.71094 0 78600 -456.71094 -456.71094 -0.20412028 -0.5136769 0.01808968 -0.11677361 -456.71094 0 78700 -456.71094 -456.71094 0.0084438945 0.0086500166 0.0041315461 0.012550121 -456.71094 0 78800 -456.71094 -456.71094 0.00038348333 0.00071596266 0.0011800223 -0.00074553499 -456.71094 0 78802 -456.71094 -456.71094 2.2655088e-05 -6.2654122e-05 7.2812786e-05 5.7806601e-05 -456.71094 0 Loop time of 4.78577 on 1 procs for 468 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 = -456.710073883 -456.710941408 -456.710941408 Force two-norm initial, final = 0.769233 1.56509e-07 Force max component initial, final = 0.467651 5.95362e-08 Final line search alpha, max atom move = 1 5.95362e-08 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.082 | 4.082 | 4.082 | 0.0 | 85.30 Neigh | 0.26114 | 0.26114 | 0.26114 | 0.0 | 5.46 Comm | 0.12662 | 0.12662 | 0.12662 | 0.0 | 2.65 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.02 Other | | 0.3148 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78802 -456.77503 -456.77503 -129.50142 752.13318 -523.96987 -616.66758 -456.77503 0 78900 -456.77611 -456.77611 2.4082335 -10.666747 15.640121 2.2513267 -456.77611 0 79000 -456.77611 -456.77611 -0.24102813 -0.23641108 -0.40682793 -0.07984537 -456.77611 0 79100 -456.77611 -456.77611 -0.34564478 -0.036114723 -0.4355148 -0.56530482 -456.77611 0 79200 -456.77611 -456.77611 0.1732913 -0.45268906 0.61455634 0.35800661 -456.77611 0 79255 -456.77611 -456.77611 -0.10215624 -0.1849301 -0.067125386 -0.054413231 -456.77611 0 Loop time of 4.51107 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 = -456.77503084 -456.776108715 -456.776108715 Force two-norm initial, final = 0.919547 0.000186468 Force max component initial, final = 0.614897 0.000151131 Final line search alpha, max atom move = 1 0.000151131 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9343 | 3.9343 | 3.9343 | 0.0 | 87.21 Neigh | 0.15146 | 0.15146 | 0.15146 | 0.0 | 3.36 Comm | 0.1037 | 0.1037 | 0.1037 | 0.0 | 2.30 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.02 Other | | 0.3205 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79255 -456.83868 -456.83868 -94.252554 928.37452 -625.97723 -585.15495 -456.83868 0 79300 -456.83971 -456.83971 -24.849551 -78.961719 -14.77826 19.191325 -456.83971 0 79400 -456.83976 -456.83976 -2.1086557 -2.3636126 -2.037797 -1.9245576 -456.83976 0 79500 -456.83976 -456.83976 0.21853144 0.12248869 0.26167461 0.27143101 -456.83976 0 79600 -456.83976 -456.83976 0.0039693449 -0.0037819541 -0.06178253 0.077472519 -456.83976 0 79700 -456.83976 -456.83976 -2.4760555e-06 -1.8815903e-05 -6.5829479e-06 1.7970685e-05 -456.83976 0 79719 -456.83976 -456.83976 1.3752061e-07 7.6739525e-06 5.0169545e-06 -1.2278345e-05 -456.83976 0 Loop time of 4.76497 on 1 procs for 464 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.838678801 -456.839756914 -456.839756914 Force two-norm initial, final = 1.046 1.48829e-08 Force max component initial, final = 0.758922 1.00384e-08 Final line search alpha, max atom move = 1 1.00384e-08 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9856 | 3.9856 | 3.9856 | 0.0 | 83.64 Neigh | 0.27263 | 0.27263 | 0.27263 | 0.0 | 5.72 Comm | 0.20754 | 0.20754 | 0.20754 | 0.0 | 4.36 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.02 Other | | 0.2981 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79719 -456.88957 -456.88957 -129.22675 890.12848 -733.68906 -544.11967 -456.88957 0 79800 -456.89046 -456.89046 -3.4646301 -5.1242107 -5.6481853 0.37850577 -456.89046 0 79900 -456.89047 -456.89047 -3.1788979 -6.2825812 3.0036788 -6.2577913 -456.89047 0 80000 -456.89047 -456.89047 0.93541454 0.43960592 0.71460973 1.652028 -456.89047 0 80100 -456.89047 -456.89047 0.032671374 0.017306852 -0.021932081 0.10263935 -456.89047 0 80200 -456.89047 -456.89047 0.0011035045 -0.0010055122 0.0053490051 -0.0010329795 -456.89047 0 80230 -456.89047 -456.89047 0.0029820421 0.0018397944 0.0028912484 0.0042150835 -456.89047 0 Loop time of 5.22863 on 1 procs for 511 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 = -456.889565834 -456.890473526 -456.890473526 Force two-norm initial, final = 1.05201 5.23325e-06 Force max component initial, final = 0.727617 3.44581e-06 Final line search alpha, max atom move = 1 3.44581e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4035 | 4.4035 | 4.4035 | 0.0 | 84.22 Neigh | 0.38159 | 0.38159 | 0.38159 | 0.0 | 7.30 Comm | 0.10885 | 0.10885 | 0.10885 | 0.0 | 2.08 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.02 Other | | 0.3335 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80230 -456.91897 -456.91897 -24.078082 950.5836 -761.75566 -261.06219 -456.91897 0 80300 -456.91946 -456.91946 -6.8720762 -24.628639 6.0103633 -1.9979529 -456.91946 0 80400 -456.91947 -456.91947 -1.1152156 -0.69951412 -1.1363061 -1.5098266 -456.91947 0 80500 -456.91947 -456.91947 0.69059719 -1.1196777 -0.63285955 3.8243289 -456.91947 0 80600 -456.91947 -456.91947 -0.0057286868 0.3053577 -0.070414758 -0.252129 -456.91947 0 80700 -456.91947 -456.91947 0.1828625 0.16274963 0.17148595 0.21435193 -456.91947 0 80746 -456.91947 -456.91947 0.0062808314 -0.018934686 -0.0044170432 0.042194223 -456.91947 0 Loop time of 5.08184 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.91897394 -456.919471606 -456.919471606 Force two-norm initial, final = 1.02154 6.68742e-05 Force max component initial, final = 0.776977 3.44905e-05 Final line search alpha, max atom move = 1 3.44905e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5647 | 4.5647 | 4.5647 | 0.0 | 89.82 Neigh | 0.21041 | 0.21041 | 0.21041 | 0.0 | 4.14 Comm | 0.10668 | 0.10668 | 0.10668 | 0.0 | 2.10 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.00 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.02 Other | | 0.1989 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80746 -456.91655 -456.91655 68.300766 896.27195 -795.96446 104.59481 -456.91655 0 80800 -456.91682 -456.91682 -0.56017606 1.5502503 -4.2422933 1.0115148 -456.91682 0 80900 -456.91682 -456.91682 -0.26050053 -0.93371534 1.5284506 -1.3762368 -456.91682 0 81000 -456.91682 -456.91682 1.1499531 0.67593807 0.85775878 1.9161624 -456.91682 0 81100 -456.91682 -456.91682 -0.22781236 -0.15528961 -0.20192239 -0.32622507 -456.91682 0 81200 -456.91682 -456.91682 0.0057422143 0.0010103242 0.0014700296 0.014746289 -456.91682 0 81270 -456.91682 -456.91682 0.00061806613 0.00044781292 0.00026046224 0.0011459232 -456.91682 0 Loop time of 5.01973 on 1 procs for 524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.91655158 -456.916824807 -456.916824807 Force two-norm initial, final = 0.983884 3.80547e-06 Force max component initial, final = 0.732574 9.59537e-07 Final line search alpha, max atom move = 1 9.59537e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4807 | 4.4807 | 4.4807 | 0.0 | 89.26 Neigh | 0.072767 | 0.072767 | 0.072767 | 0.0 | 1.45 Comm | 0.17049 | 0.17049 | 0.17049 | 0.0 | 3.40 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.017385 | 0.017385 | 0.017385 | 0.0 | 0.35 Other | | 0.2782 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81270 -456.87249 -456.87249 55.529398 584.82669 -827.71093 409.47244 -456.87249 0 81300 -456.87308 -456.87308 -9.1858212 23.774783 -41.648677 -9.6835697 -456.87308 0 81400 -456.87312 -456.87312 -1.4866975 -4.7214345 5.6668852 -5.4055431 -456.87312 0 81500 -456.87312 -456.87312 -2.0871025 -4.7345598 -0.52605475 -1.0006928 -456.87312 0 81600 -456.87312 -456.87312 0.14573262 0.10931142 0.53268409 -0.20479764 -456.87312 0 81700 -456.87312 -456.87312 -0.021771654 -0.08358839 0.053445322 -0.035171893 -456.87312 0 81800 -456.87312 -456.87312 -7.0761076e-05 0.00032675283 -0.00049583211 -4.3203951e-05 -456.87312 0 81900 -456.87312 -456.87312 3.9418733e-06 2.6172566e-06 5.3190166e-06 3.8893466e-06 -456.87312 0 82000 -456.87312 -456.87312 3.4032579e-09 5.0596994e-09 8.6421646e-09 -3.4920902e-09 -456.87312 0 82100 -456.87312 -456.87312 -2.3503004e-08 -5.9957663e-08 3.6951971e-09 -1.4246546e-08 -456.87312 0 82137 -456.87312 -456.87312 -2.1879633e-09 -1.7627185e-09 -3.3622771e-09 -1.4388943e-09 -456.87312 0 Loop time of 8.37256 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 = -456.872485096 -456.873116863 -456.873116863 Force two-norm initial, final = 0.901777 3.958e-12 Force max component initial, final = 0.676561 2.74929e-12 Final line search alpha, max atom move = 1 2.74929e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2124 | 7.2124 | 7.2124 | 0.0 | 86.14 Neigh | 0.18741 | 0.18741 | 0.18741 | 0.0 | 2.24 Comm | 0.20976 | 0.20976 | 0.20976 | 0.0 | 2.51 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.022066 | 0.022066 | 0.022066 | 0.0 | 0.26 Other | | 0.7406 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82137 -456.78216 -456.78216 117.08059 299.183 -794.6642 846.72296 -456.78216 0 82200 -456.78404 -456.78404 -56.772396 -39.537086 -7.4445144 -123.33559 -456.78404 0 82300 -456.78409 -456.78409 -1.4989226 -0.9654358 0.49317342 -4.0245056 -456.78409 0 82400 -456.78409 -456.78409 -0.0068208352 -0.061802267 0.095547301 -0.05420754 -456.78409 0 82500 -456.78409 -456.78409 0.0041758978 0.0045189346 0.0033393846 0.0046693742 -456.78409 0 82600 -456.78409 -456.78409 3.3268814e-05 1.7461311e-05 0.00016760898 -8.5263849e-05 -456.78409 0 82608 -456.78409 -456.78409 2.6056672e-05 6.5426669e-05 5.9726894e-05 -4.6983548e-05 -456.78409 0 Loop time of 4.70859 on 1 procs for 471 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 = -456.782157581 -456.784089095 -456.784089095 Force two-norm initial, final = 1.00998 8.25883e-08 Force max component initial, final = 0.692122 5.3478e-08 Final line search alpha, max atom move = 1 5.3478e-08 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2134 | 4.2134 | 4.2134 | 0.0 | 89.48 Neigh | 0.21756 | 0.21756 | 0.21756 | 0.0 | 4.62 Comm | 0.088333 | 0.088333 | 0.088333 | 0.0 | 1.88 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.02 Other | | 0.1882 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82608 -456.64567 -456.64567 246.41207 134.66934 -709.0581 1313.625 -456.64567 0 82700 -456.64987 -456.64987 28.00485 46.910771 -7.5157029 44.619482 -456.64987 0 82800 -456.6499 -456.6499 -3.9493404 -0.13598497 -5.0591178 -6.6529185 -456.6499 0 82900 -456.6499 -456.6499 0.11147946 -0.15655091 1.0862393 -0.59524997 -456.6499 0 83000 -456.6499 -456.6499 -0.083015245 -0.39837919 -0.25213966 0.40147312 -456.6499 0 83100 -456.6499 -456.6499 0.076566505 0.26216836 0.098070864 -0.13053971 -456.6499 0 83200 -456.6499 -456.6499 0.0048931821 0.035646728 0.029731413 -0.050698594 -456.6499 0 83300 -456.6499 -456.6499 0.003930664 0.01066792 0.013082024 -0.011957952 -456.6499 0 83400 -456.6499 -456.6499 1.4905997e-08 5.8832228e-08 1.070061e-07 -1.2112033e-07 -456.6499 0 83488 -456.6499 -456.6499 -1.5815601e-08 2.0333301e-08 -1.3273684e-08 -5.4506419e-08 -456.6499 0 Loop time of 8.7162 on 1 procs for 880 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 = -456.645666786 -456.649900619 -456.649900619 Force two-norm initial, final = 1.28004 5.00854e-11 Force max component initial, final = 1.07384 4.45475e-11 Final line search alpha, max atom move = 1 4.45475e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3157 | 7.3157 | 7.3157 | 0.0 | 83.93 Neigh | 0.29972 | 0.29972 | 0.29972 | 0.0 | 3.44 Comm | 0.32719 | 0.32719 | 0.32719 | 0.0 | 3.75 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.0017211 | 0.0017211 | 0.0017211 | 0.0 | 0.02 Other | | 0.7715 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4794 ave 4794 max 4794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83488 -456.46952 -456.46952 367.32652 -30.711576 -601.78728 1734.4784 -456.46952 0 83500 -456.47511 -456.47511 100.84847 543.95212 -608.92476 367.51805 -456.47511 0 83600 -456.47701 -456.47701 2.0423208 45.722327 -24.370598 -15.224767 -456.47701 0 83700 -456.47703 -456.47703 1.7664594 0.52325483 2.6340471 2.1420764 -456.47703 0 83800 -456.47704 -456.47704 -0.10546636 1.8945419 -0.60950074 -1.6014402 -456.47704 0 83900 -456.47704 -456.47704 1.3141158 1.7782767 0.3264068 1.8376638 -456.47704 0 84000 -456.47704 -456.47704 0.0011013647 -0.026988224 0.0037765421 0.026515776 -456.47704 0 84100 -456.47704 -456.47704 -0.00065291018 0.00050128913 -0.0059419771 0.0034819574 -456.47704 0 84200 -456.47704 -456.47704 0.00012921461 0.00026146959 0.00024976491 -0.00012359066 -456.47704 0 84300 -456.47704 -456.47704 -4.0458351e-08 4.4956461e-08 -9.2131837e-08 -7.4199676e-08 -456.47704 0 84400 -456.47704 -456.47704 -1.5628392e-08 -3.4521195e-08 1.1877256e-08 -2.4241237e-08 -456.47704 0 84500 -456.47704 -456.47704 4.2286625e-09 5.6017676e-09 7.9352577e-09 -8.5103776e-10 -456.47704 0 84509 -456.47704 -456.47704 -5.7664859e-09 -8.4135035e-09 -8.0940613e-09 -7.9189287e-10 -456.47704 0 Loop time of 10.1667 on 1 procs for 1021 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.46952369 -456.477038551 -456.477038551 Force two-norm initial, final = 1.57674 9.93814e-12 Force max component initial, final = 1.41808 6.8811e-12 Final line search alpha, max atom move = 1 6.8811e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4967 | 8.4967 | 8.4967 | 0.0 | 83.57 Neigh | 0.45296 | 0.45296 | 0.45296 | 0.0 | 4.46 Comm | 0.27066 | 0.27066 | 0.27066 | 0.0 | 2.66 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.022439 | 0.022439 | 0.022439 | 0.0 | 0.22 Other | | 0.9235 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84509 -456.26777 -456.26777 461.88037 -217.50346 -444.77262 2047.9172 -456.26777 0 84600 -456.27732 -456.27732 -27.872094 -43.696654 -12.026945 -27.892685 -456.27732 0 84700 -456.27743 -456.27743 -3.7394112 -5.1938881 -9.7247145 3.700369 -456.27743 0 84800 -456.27744 -456.27744 1.8670827 0.22459988 2.402722 2.9739262 -456.27744 0 84900 -456.27744 -456.27744 2.1599223 1.5696566 2.9762032 1.9339071 -456.27744 0 85000 -456.27744 -456.27744 -0.16638213 -0.27289569 -0.41896556 0.19271484 -456.27744 0 85100 -456.27744 -456.27744 -0.21415296 -0.36553444 -0.41450419 0.13757974 -456.27744 0 85200 -456.27744 -456.27744 -0.1441421 -0.22918661 -0.22622266 0.022982975 -456.27744 0 85300 -456.27744 -456.27744 0.0012650295 -0.035048223 0.018975716 0.019867595 -456.27744 0 85400 -456.27744 -456.27744 0.00027410776 0.00083973395 0.00019549103 -0.00021290171 -456.27744 0 85500 -456.27744 -456.27744 -9.4069975e-05 -0.00010932779 -0.0001127365 -6.0145631e-05 -456.27744 0 85600 -456.27744 -456.27744 1.4160502e-06 1.2281687e-06 1.5803057e-06 1.4396762e-06 -456.27744 0 85700 -456.27744 -456.27744 -5.5594759e-08 -1.0733812e-07 -4.5275492e-08 -1.4170665e-08 -456.27744 0 85800 -456.27744 -456.27744 -1.6027268e-09 2.119661e-09 7.0365989e-10 -7.6315014e-09 -456.27744 0 85885 -456.27744 -456.27744 1.6692198e-09 7.5399656e-09 1.2806713e-09 -3.8129774e-09 -456.27744 0 Loop time of 13.5947 on 1 procs for 1376 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.267765126 -456.277439097 -456.277439097 Force two-norm initial, final = 1.81307 7.4725e-12 Force max component initial, final = 1.67479 6.16922e-12 Final line search alpha, max atom move = 1 6.16922e-12 Iterations, force evaluations = 1376 2752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.65 | 11.65 | 11.65 | 0.0 | 85.70 Neigh | 0.58027 | 0.58027 | 0.58027 | 0.0 | 4.27 Comm | 0.36784 | 0.36784 | 0.36784 | 0.0 | 2.71 Output | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.00 Modify | 0.023159 | 0.023159 | 0.023159 | 0.0 | 0.17 Other | | 0.9729 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 109 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85885 -456.05351 -456.05351 558.47826 -282.34991 -354.41929 2312.204 -456.05351 0 85900 -456.06325 -456.06325 -131.97649 -352.48033 209.09746 -252.5466 -456.06325 0 86000 -456.065 -456.065 3.7847238 -7.7223919 19.598251 -0.52168773 -456.065 0 86100 -456.06502 -456.06502 -0.65293718 -0.65425424 -0.68089291 -0.6236644 -456.06502 0 86200 -456.06502 -456.06502 -0.06572031 -0.26741693 -0.13414863 0.20440463 -456.06502 0 86300 -456.06502 -456.06502 -0.00155182 0.0089118746 0.021283147 -0.034850482 -456.06502 0 86400 -456.06502 -456.06502 0.00017383727 0.00097290897 0.0010863688 -0.0015377659 -456.06502 0 86500 -456.06502 -456.06502 8.9525755e-05 -0.00021712335 0.0004940251 -8.3244848e-06 -456.06502 0 86600 -456.06502 -456.06502 8.1279886e-06 0.00016421103 -0.00020455923 6.4732157e-05 -456.06502 0 86700 -456.06502 -456.06502 5.388613e-09 1.2328895e-08 2.7606719e-11 3.8093371e-09 -456.06502 0 86749 -456.06502 -456.06502 1.5505303e-09 1.0962576e-08 -3.9549678e-09 -2.3560176e-09 -456.06502 0 Loop time of 8.6067 on 1 procs for 864 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.053511912 -456.065019748 -456.065019748 Force two-norm initial, final = 2.02342 1.36719e-11 Force max component initial, final = 1.89156 8.97329e-12 Final line search alpha, max atom move = 1 8.97329e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4625 | 7.4625 | 7.4625 | 0.0 | 86.71 Neigh | 0.41643 | 0.41643 | 0.41643 | 0.0 | 4.84 Comm | 0.3236 | 0.3236 | 0.3236 | 0.0 | 3.76 Output | 0.016612 | 0.016612 | 0.016612 | 0.0 | 0.19 Modify | 0.0017662 | 0.0017662 | 0.0017662 | 0.0 | 0.02 Other | | 0.3858 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25093 ave 25093 max 25093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25093 Ave neighs/atom = 216.319 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86749 -455.83817 -455.83817 600.6774 -434.00369 -220.02551 2456.0614 -455.83817 0 86800 -455.84971 -455.84971 -20.678253 -20.839509 0.57130531 -41.766556 -455.84971 0 86900 -455.85008 -455.85008 1.7887944 3.2565296 -0.46751818 2.5773717 -455.85008 0 87000 -455.85008 -455.85008 0.23769924 0.23253485 0.52162282 -0.041059959 -455.85008 0 87100 -455.85008 -455.85008 -0.018406597 -0.02208411 -0.037828896 0.0046932168 -455.85008 0 87200 -455.85008 -455.85008 -1.0327945e-05 0.00010760358 -0.00011822279 -2.0364627e-05 -455.85008 0 87300 -455.85008 -455.85008 -1.3139291e-07 1.5986863e-07 -8.6721296e-08 -4.6732606e-07 -455.85008 0 87364 -455.85008 -455.85008 -5.5496591e-08 -6.916454e-08 -3.1670407e-08 -6.5654825e-08 -455.85008 0 Loop time of 6.20962 on 1 procs for 615 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 = -455.838168556 -455.850083651 -455.850083651 Force two-norm initial, final = 2.14422 8.43921e-11 Force max component initial, final = 2.01001 5.66372e-11 Final line search alpha, max atom move = 1 5.66372e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2456 | 5.2456 | 5.2456 | 0.0 | 84.48 Neigh | 0.38833 | 0.38833 | 0.38833 | 0.0 | 6.25 Comm | 0.22072 | 0.22072 | 0.22072 | 0.0 | 3.55 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0012085 | 0.0012085 | 0.0012085 | 0.0 | 0.02 Other | | 0.3535 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 79 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87364 -455.63072 -455.63072 526.80487 -556.8702 -150.46097 2287.7458 -455.63072 0 87400 -455.64071 -455.64071 -137.77867 -94.483671 -100.04881 -218.80353 -455.64071 0 87500 -455.64138 -455.64138 -7.3956976 -16.467515 9.1851023 -14.90468 -455.64138 0 87600 -455.64139 -455.64139 -5.9055764 -7.6669216 -4.837368 -5.2124395 -455.64139 0 87700 -455.64139 -455.64139 2.6318458 1.4686518 4.0059083 2.4209774 -455.64139 0 87800 -455.64139 -455.64139 -0.095671208 0.080620458 -0.48904246 0.12140838 -455.64139 0 87900 -455.64139 -455.64139 0.13196708 0.37967101 -0.12617505 0.14240527 -455.64139 0 87939 -455.64139 -455.64139 0.051918469 -0.018060591 0.12277562 0.051040375 -455.64139 0 Loop time of 6.03832 on 1 procs for 575 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 = -455.630715834 -455.641389846 -455.641389846 Force two-norm initial, final = 2.02569 0.000125655 Force max component initial, final = 1.87299 0.000100548 Final line search alpha, max atom move = 1 0.000100548 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6086 | 4.6086 | 4.6086 | 0.0 | 76.32 Neigh | 0.54563 | 0.54563 | 0.54563 | 0.0 | 9.04 Comm | 0.29847 | 0.29847 | 0.29847 | 0.0 | 4.94 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.02 Other | | 0.5843 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 117 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87939 -455.43825 -455.43825 464.96292 -555.7704 -202.86588 2153.525 -455.43825 0 88000 -455.44763 -455.44763 -16.932202 -57.169304 19.599556 -13.226856 -455.44763 0 88100 -455.44786 -455.44786 2.9498015 -4.0130096 -2.2765656 15.13898 -455.44786 0 88200 -455.44786 -455.44786 -0.96546754 -1.4634844 -4.8724161 3.4394979 -455.44786 0 88300 -455.44786 -455.44786 0.019901218 0.46394308 -0.076295057 -0.32794437 -455.44786 0 88400 -455.44786 -455.44786 0.00011749001 -0.00017111756 0.00055400198 -3.041439e-05 -455.44786 0 88500 -455.44786 -455.44786 5.2478097e-05 0.00012729017 0.0001191322 -8.8988074e-05 -455.44786 0 88600 -455.44786 -455.44786 1.1708784e-07 -2.6967577e-07 5.751028e-07 4.58365e-08 -455.44786 0 88677 -455.44786 -455.44786 -1.1316405e-08 -1.3965754e-08 -4.610257e-09 -1.5373203e-08 -455.44786 0 Loop time of 7.35962 on 1 procs for 738 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 = -455.438252238 -455.447858856 -455.447858856 Force two-norm initial, final = 1.91525 2.38258e-11 Force max component initial, final = 1.76378 1.25893e-11 Final line search alpha, max atom move = 1 1.25893e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7334 | 5.7334 | 5.7334 | 0.0 | 77.90 Neigh | 0.38472 | 0.38472 | 0.38472 | 0.0 | 5.23 Comm | 0.31701 | 0.31701 | 0.31701 | 0.0 | 4.31 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.021894 | 0.021894 | 0.021894 | 0.0 | 0.30 Other | | 0.9023 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4789 ave 4789 max 4789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 85 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88677 -455.26943 -455.26943 476.89814 -384.09764 -151.6075 1966.3996 -455.26943 0 88700 -455.27677 -455.27677 -115.22218 40.57552 -280.87717 -105.36488 -455.27677 0 88800 -455.27765 -455.27765 -12.239825 21.532012 -5.3977709 -52.853716 -455.27765 0 88900 -455.27769 -455.27769 -13.55448 -3.3941943 -16.069298 -21.199947 -455.27769 0 89000 -455.27769 -455.27769 0.066043308 -0.30244339 -0.80846848 1.3090418 -455.27769 0 89100 -455.27769 -455.27769 0.15708059 0.18845502 0.040359868 0.24242689 -455.27769 0 89200 -455.27769 -455.27769 0.010360407 -0.012088237 0.01804297 0.025126489 -455.27769 0 89278 -455.27769 -455.27769 0.0070308607 -0.023862696 0.040183909 0.0047713693 -455.27769 0 Loop time of 6.13001 on 1 procs for 601 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 = -455.269427525 -455.277691644 -455.277691644 Force two-norm initial, final = 1.7246 4.37478e-05 Force max component initial, final = 1.6112 3.29383e-05 Final line search alpha, max atom move = 1 3.29383e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9499 | 4.9499 | 4.9499 | 0.0 | 80.75 Neigh | 0.35272 | 0.35272 | 0.35272 | 0.0 | 5.75 Comm | 0.24561 | 0.24561 | 0.24561 | 0.0 | 4.01 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.02 Other | | 0.5803 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25010 ave 25010 max 25010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25010 Ave neighs/atom = 215.603 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89278 -455.12758 -455.12758 386.02832 -570.27502 -119.14738 1847.5074 -455.12758 0 89300 -455.13288 -455.13288 15.464623 -27.031473 169.69851 -96.273168 -455.13288 0 89400 -455.13367 -455.13367 3.5097773 -2.2438645 -5.6960966 18.469293 -455.13367 0 89500 -455.1337 -455.1337 -0.30511941 0.38134857 0.4000757 -1.6967825 -455.1337 0 89600 -455.13371 -455.13371 -3.7578072 -2.2110004 -1.1068861 -7.9555351 -455.13371 0 89700 -455.13371 -455.13371 -0.86937089 -0.37268436 -1.2499128 -0.98551552 -455.13371 0 89800 -455.13371 -455.13371 -0.39307065 -0.27033576 -0.77668844 -0.13218774 -455.13371 0 89900 -455.13371 -455.13371 -0.12799282 -0.2080904 -0.2165475 0.040659423 -455.13371 0 90000 -455.13371 -455.13371 0.033209731 -0.026328298 0.051072941 0.074884551 -455.13371 0 90100 -455.13371 -455.13371 0.0013851045 0.0012035915 0.002172171 0.00077955095 -455.13371 0 90200 -455.13371 -455.13371 6.9560284e-06 1.3494257e-05 9.305931e-07 6.4432354e-06 -455.13371 0 90300 -455.13371 -455.13371 1.0353324e-08 3.6199305e-08 3.9972885e-08 -4.5112218e-08 -455.13371 0 90349 -455.13371 -455.13371 7.0640939e-09 9.2873385e-09 6.2330466e-10 1.1281639e-08 -455.13371 0 Loop time of 10.4433 on 1 procs for 1071 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.127581505 -455.133707793 -455.133707793 Force two-norm initial, final = 1.64769 1.69337e-11 Force max component initial, final = 1.51446 9.2469e-12 Final line search alpha, max atom move = 1 9.2469e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6229 | 8.6229 | 8.6229 | 0.0 | 82.57 Neigh | 0.41006 | 0.41006 | 0.41006 | 0.0 | 3.93 Comm | 0.48467 | 0.48467 | 0.48467 | 0.0 | 4.64 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.00 Modify | 0.042946 | 0.042946 | 0.042946 | 0.0 | 0.41 Other | | 0.8823 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90349 -455.01299 -455.01299 261.26038 -479.6862 -96.092349 1359.5597 -455.01299 0 90400 -455.01648 -455.01648 -13.845745 -7.3940001 -3.3558514 -30.787384 -455.01648 0 90500 -455.01657 -455.01657 -0.07560669 -0.88746507 -0.54957969 1.2102247 -455.01657 0 90600 -455.01657 -455.01657 -0.90747151 -1.360102 -0.82264918 -0.53966337 -455.01657 0 90700 -455.01657 -455.01657 0.0057890542 0.0079817397 0.01271968 -0.0033342568 -455.01657 0 90708 -455.01657 -455.01657 -0.00019634361 0.00015285107 -0.00046511118 -0.00027677071 -455.01657 0 Loop time of 3.64232 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 = -455.012990878 -455.016574655 -455.016574655 Force two-norm initial, final = 1.23572 8.37626e-06 Force max component initial, final = 1.11489 2.08921e-06 Final line search alpha, max atom move = 1 2.08921e-06 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.782 | 2.782 | 2.782 | 0.0 | 76.38 Neigh | 0.31031 | 0.31031 | 0.31031 | 0.0 | 8.52 Comm | 0.17305 | 0.17305 | 0.17305 | 0.0 | 4.75 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.00 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.02 Other | | 0.3761 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24975 Ave neighs/atom = 215.302 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90708 -454.92435 -454.92435 201.10163 -374.62577 -69.646171 1047.5768 -454.92435 0 90800 -454.92647 -454.92647 -17.289071 -38.674468 -9.9988105 -3.1939338 -454.92647 0 90900 -454.92647 -454.92647 -0.7633424 3.3395383 -0.40620996 -5.2233556 -454.92647 0 91000 -454.92647 -454.92647 1.7679491 0.93624788 0.89738674 3.4702127 -454.92647 0 91100 -454.92647 -454.92647 0.14227739 0.070138737 0.38694606 -0.030252631 -454.92647 0 91200 -454.92647 -454.92647 0.010898378 -0.012323697 0.0064629998 0.038555829 -454.92647 0 91300 -454.92647 -454.92647 -6.4471056e-06 8.3080685e-07 -4.5025568e-05 2.4853445e-05 -454.92647 0 91400 -454.92647 -454.92647 -1.4184628e-05 -8.5372561e-06 -1.7135154e-05 -1.6881474e-05 -454.92647 0 91500 -454.92647 -454.92647 1.8902249e-08 -1.0906909e-08 2.9309886e-08 3.830377e-08 -454.92647 0 91600 -454.92647 -454.92647 3.9337237e-09 4.8358731e-09 2.9277549e-09 4.0375431e-09 -454.92647 0 91675 -454.92647 -454.92647 -6.1671564e-09 -8.697325e-09 -6.2779188e-09 -3.5262255e-09 -454.92647 0 Loop time of 9.41106 on 1 procs for 967 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.924351082 -454.926472905 -454.926472905 Force two-norm initial, final = 0.953069 1.05929e-11 Force max component initial, final = 0.859226 7.13541e-12 Final line search alpha, max atom move = 1 7.13541e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1133 | 8.1133 | 8.1133 | 0.0 | 86.21 Neigh | 0.2555 | 0.2555 | 0.2555 | 0.0 | 2.71 Comm | 0.17665 | 0.17665 | 0.17665 | 0.0 | 1.88 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.00 Modify | 0.0019555 | 0.0019555 | 0.0019555 | 0.0 | 0.02 Other | | 0.8632 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91675 -454.86378 -454.86378 137.49536 -256.78234 -47.568883 716.83729 -454.86378 0 91700 -454.86469 -454.86469 12.207868 -1.4645775 6.0108261 32.077357 -454.86469 0 91800 -454.86478 -454.86478 0.09765414 -2.7877538 0.42011882 2.6605974 -454.86478 0 91900 -454.86478 -454.86478 -0.52167466 0.024224709 -0.34637429 -1.2428744 -454.86478 0 92000 -454.86478 -454.86478 0.92974765 1.0011429 0.72181686 1.0662832 -454.86478 0 92100 -454.86478 -454.86478 -0.11232871 0.083590307 -0.6475753 0.22699886 -454.86478 0 92200 -454.86478 -454.86478 0.045291821 0.02806172 0.051158047 0.056655696 -454.86478 0 92300 -454.86478 -454.86478 0.0051442212 0.0035785642 0.0062852712 0.0055688282 -454.86478 0 92400 -454.86478 -454.86478 -0.00010886783 -0.00010207716 -0.00010247443 -0.00012205189 -454.86478 0 92500 -454.86478 -454.86478 3.4341161e-08 2.863027e-08 4.9215897e-08 2.5177315e-08 -454.86478 0 92545 -454.86478 -454.86478 1.3744348e-08 5.0050771e-09 1.48374e-08 2.1390568e-08 -454.86478 0 Loop time of 8.3579 on 1 procs for 870 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 = -454.863782965 -454.86478373 -454.86478373 Force two-norm initial, final = 0.652371 2.45922e-11 Force max component initial, final = 0.588046 1.75467e-11 Final line search alpha, max atom move = 1 1.75467e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0009 | 7.0009 | 7.0009 | 0.0 | 83.76 Neigh | 0.18772 | 0.18772 | 0.18772 | 0.0 | 2.25 Comm | 0.4431 | 0.4431 | 0.4431 | 0.0 | 5.30 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.00 Modify | 0.0017242 | 0.0017242 | 0.0017242 | 0.0 | 0.02 Other | | 0.7241 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24961 ave 24961 max 24961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24961 Ave neighs/atom = 215.181 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92545 -454.83204 -454.83204 72.110481 -131.44848 -28.393939 376.17386 -454.83204 0 92600 -454.83231 -454.83231 6.4873306 3.4425362 -0.41204793 16.431503 -454.83231 0 92700 -454.83232 -454.83232 0.35784768 -1.8674607 0.25124976 2.689754 -454.83232 0 92800 -454.83233 -454.83233 0.99365121 1.1926136 0.37548761 1.4128524 -454.83233 0 92900 -454.83233 -454.83233 -2.1557549 -1.9645311 -1.1953995 -3.3073341 -454.83233 0 93000 -454.83233 -454.83233 -0.026746614 -0.073155501 0.030521075 -0.037605415 -454.83233 0 93100 -454.83233 -454.83233 -0.00024718091 -0.0011349483 0.00085338455 -0.000459979 -454.83233 0 93176 -454.83233 -454.83233 -4.1404305e-05 -7.7792645e-05 1.638065e-06 -4.8058334e-05 -454.83233 0 Loop time of 6.09061 on 1 procs for 631 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 = -454.832036921 -454.832325353 -454.832325353 Force two-norm initial, final = 0.34223 7.82837e-08 Force max component initial, final = 0.308622 6.38287e-08 Final line search alpha, max atom move = 1 6.38287e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1109 | 5.1109 | 5.1109 | 0.0 | 83.92 Neigh | 0.26282 | 0.26282 | 0.26282 | 0.0 | 4.32 Comm | 0.25514 | 0.25514 | 0.25514 | 0.0 | 4.19 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.00 Modify | 0.001282 | 0.001282 | 0.001282 | 0.0 | 0.02 Other | | 0.4602 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93176 -454.82946 -454.82946 6.3124079 -3.2353981 -10.780483 32.953104 -454.82946 0 93200 -454.82948 -454.82948 1.0919399 0.44375818 1.0602437 1.7718179 -454.82948 0 93300 -454.82948 -454.82948 0.92041009 0.28199776 0.62215096 1.8570815 -454.82948 0 93400 -454.82948 -454.82948 0.41071812 0.3507419 -0.45174877 1.3331612 -454.82948 0 93500 -454.82948 -454.82948 -0.79615812 -0.98445132 -1.2810647 -0.12295829 -454.82948 0 93600 -454.82948 -454.82948 -0.0029410408 0.03541913 0.0064505512 -0.050692803 -454.82948 0 93700 -454.82948 -454.82948 -0.00012787208 -0.016017811 0.0082688768 0.0073653182 -454.82948 0 93800 -454.82948 -454.82948 -6.7176926e-06 -3.3730588e-05 0.00010505903 -9.1481519e-05 -454.82948 0 93900 -454.82948 -454.82948 -1.4002391e-06 -1.3547418e-06 -1.5100856e-06 -1.33589e-06 -454.82948 0 93969 -454.82948 -454.82948 -4.0027343e-08 -1.264949e-07 7.8076995e-08 -7.1664124e-08 -454.82948 0 Loop time of 7.44831 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.829464425 -454.829483542 -454.829483542 Force two-norm initial, final = 0.038219 1.38375e-10 Force max component initial, final = 0.0270371 1.03786e-10 Final line search alpha, max atom move = 1 1.03786e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6977 | 6.6977 | 6.6977 | 0.0 | 89.92 Neigh | 0.02699 | 0.02699 | 0.02699 | 0.0 | 0.36 Comm | 0.18361 | 0.18361 | 0.18361 | 0.0 | 2.47 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.00 Modify | 0.0015526 | 0.0015526 | 0.0015526 | 0.0 | 0.02 Other | | 0.5381 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24958 ave 24958 max 24958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24958 Ave neighs/atom = 215.155 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93969 -454.85608 -454.85608 -58.713769 123.69661 6.5283058 -306.36622 -454.85608 0 94000 -454.85626 -454.85626 -38.316874 -60.495943 -20.368974 -34.085705 -454.85626 0 94100 -454.85628 -454.85628 4.0790533 1.9349762 6.678398 3.6237856 -454.85628 0 94200 -454.85628 -454.85628 -0.32455067 0.57282123 0.49819086 -2.0446641 -454.85628 0 94300 -454.85628 -454.85628 0.0072464063 0.02125657 0.0063480685 -0.0058654195 -454.85628 0 94400 -454.85628 -454.85628 -7.6230129e-06 -3.4745355e-05 -2.9581097e-05 4.1457413e-05 -454.85628 0 94436 -454.85628 -454.85628 -9.8721224e-05 -0.00011317224 -8.1042005e-05 -0.00010194943 -454.85628 0 Loop time of 4.57234 on 1 procs for 467 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 = -454.856077974 -454.85627834 -454.85627834 Force two-norm initial, final = 0.283005 1.42323e-07 Force max component initial, final = 0.251366 9.28475e-08 Final line search alpha, max atom move = 1 9.28475e-08 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9676 | 3.9676 | 3.9676 | 0.0 | 86.77 Neigh | 0.17215 | 0.17215 | 0.17215 | 0.0 | 3.77 Comm | 0.059159 | 0.059159 | 0.059159 | 0.0 | 1.29 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.02 Other | | 0.3723 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94436 -454.91155 -454.91155 -121.84524 245.38464 24.759241 -635.67961 -454.91155 0 94500 -454.91234 -454.91234 -2.7738673 12.715655 -20.278867 -0.75838989 -454.91234 0 94600 -454.91237 -454.91237 -1.6560143 -0.44892202 -3.1074945 -1.4116265 -454.91237 0 94700 -454.91237 -454.91237 1.0663134 2.6285975 1.1640448 -0.59370189 -454.91237 0 94800 -454.91237 -454.91237 0.040719465 1.612065 -1.587827 0.097920451 -454.91237 0 94900 -454.91237 -454.91237 -0.073358823 -0.11822663 -0.047616604 -0.054233231 -454.91237 0 95000 -454.91237 -454.91237 -0.014946579 -0.12550517 0.023845543 0.056819892 -454.91237 0 95100 -454.91237 -454.91237 -0.0020506163 -0.0029477309 -0.0037187918 0.00051467366 -454.91237 0 95200 -454.91237 -454.91237 3.0929828e-05 -9.4540163e-05 -6.675023e-05 0.00025407988 -454.91237 0 95219 -454.91237 -454.91237 -2.3444468e-06 -4.0772042e-06 -4.1318392e-06 1.175703e-06 -454.91237 0 Loop time of 7.66751 on 1 procs for 783 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 = -454.911553163 -454.912369267 -454.912369267 Force two-norm initial, final = 0.582661 7.98902e-09 Force max component initial, final = 0.521535 3.38967e-09 Final line search alpha, max atom move = 1 3.38967e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5926 | 6.5926 | 6.5926 | 0.0 | 85.98 Neigh | 0.33609 | 0.33609 | 0.33609 | 0.0 | 4.38 Comm | 0.20398 | 0.20398 | 0.20398 | 0.0 | 2.66 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.017889 | 0.017889 | 0.017889 | 0.0 | 0.23 Other | | 0.5166 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24973 ave 24973 max 24973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24973 Ave neighs/atom = 215.284 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95219 -454.99517 -454.99517 -181.90806 357.81618 45.164579 -948.70493 -454.99517 0 95300 -454.99696 -454.99696 -44.145719 -56.451728 -61.074853 -14.910577 -454.99696 0 95400 -454.997 -454.997 -0.10829266 -2.382218 -2.6177845 4.6751245 -454.997 0 95500 -454.997 -454.997 -1.1330741 -2.4563718 -3.5063859 2.5635354 -454.997 0 95600 -454.997 -454.997 -1.0921782 -0.83754564 -1.2748028 -1.1641862 -454.997 0 95700 -454.997 -454.997 0.0031863773 -0.0096711824 -0.014479105 0.03370942 -454.997 0 95800 -454.997 -454.997 -0.001868449 -0.0022429745 -0.00074830457 -0.0026140679 -454.997 0 95897 -454.997 -454.997 -1.0102339e-06 2.4945992e-06 -4.0455517e-07 -5.1207456e-06 -454.997 0 Loop time of 6.62248 on 1 procs for 678 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 = -454.995173212 -454.996999171 -454.996999171 Force two-norm initial, final = 0.867236 1.11026e-08 Force max component initial, final = 0.778274 4.20106e-09 Final line search alpha, max atom move = 1 4.20106e-09 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5054 | 5.5054 | 5.5054 | 0.0 | 83.13 Neigh | 0.30312 | 0.30312 | 0.30312 | 0.0 | 4.58 Comm | 0.11617 | 0.11617 | 0.11617 | 0.0 | 1.75 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.001317 | 0.001317 | 0.001317 | 0.0 | 0.02 Other | | 0.6962 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24941 ave 24941 max 24941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24941 Ave neighs/atom = 215.009 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95897 -455.10668 -455.10668 -366.82644 351.13281 62.76559 -1514.3777 -455.10668 0 95900 -455.10822 -455.10822 -251.10758 -1622.6479 490.46924 378.8559 -455.10822 0 96000 -455.11086 -455.11086 8.153344 -8.8467037 -2.7331469 36.039883 -455.11086 0 96100 -455.11092 -455.11092 -2.8102144 0.73259164 -5.1693812 -3.9938536 -455.11092 0 96200 -455.11093 -455.11093 2.8115019 4.14194 1.0890791 3.2034867 -455.11093 0 96300 -455.11093 -455.11093 -0.059593728 0.035835787 0.17514388 -0.38976085 -455.11093 0 96400 -455.11093 -455.11093 0.094161782 0.11314646 0.081441812 0.08789707 -455.11093 0 96498 -455.11093 -455.11093 0.0044778369 0.015572727 -0.0032298975 0.0010906808 -455.11093 0 Loop time of 6.19616 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.106679886 -455.110928668 -455.110928668 Force two-norm initial, final = 1.31898 1.32131e-05 Force max component initial, final = 1.24214 1.27681e-05 Final line search alpha, max atom move = 1 1.27681e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.861 | 4.861 | 4.861 | 0.0 | 78.45 Neigh | 0.49166 | 0.49166 | 0.49166 | 0.0 | 7.93 Comm | 0.15643 | 0.15643 | 0.15643 | 0.0 | 2.52 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.021523 | 0.021523 | 0.021523 | 0.0 | 0.35 Other | | 0.6653 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24978 ave 24978 max 24978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24978 Ave neighs/atom = 215.328 Neighbor list builds = 115 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96498 -455.2492 -455.2492 -430.93577 424.01306 90.868147 -1807.6885 -455.2492 0 96500 -455.24974 -455.24974 -299.35881 -455.51613 -404.29417 -38.266127 -455.24974 0 96600 -455.25508 -455.25508 31.248891 59.646312 42.909246 -8.8088846 -455.25508 0 96700 -455.25515 -455.25515 -5.8680171 -3.1148789 -14.240854 -0.24831835 -455.25515 0 96800 -455.25516 -455.25516 -1.9409556 -1.8567989 -3.2861438 -0.67992406 -455.25516 0 96900 -455.25516 -455.25516 -0.28035418 -0.3883909 -0.20469402 -0.24797762 -455.25516 0 97000 -455.25516 -455.25516 0.16167848 0.15567249 0.19248944 0.13687352 -455.25516 0 97100 -455.25516 -455.25516 0.013856524 0.0096079407 0.021763711 0.01019792 -455.25516 0 97200 -455.25516 -455.25516 0.0041471011 0.0049525164 0.0063080864 0.0011807006 -455.25516 0 97300 -455.25516 -455.25516 -3.392744e-08 8.9896419e-08 3.3489175e-07 -5.2657049e-07 -455.25516 0 97400 -455.25516 -455.25516 -2.161135e-08 5.1704484e-08 -6.4479941e-08 -5.2058594e-08 -455.25516 0 97500 -455.25516 -455.25516 7.4162141e-09 9.1821525e-09 5.4914192e-09 7.5750706e-09 -455.25516 0 97600 -455.25516 -455.25516 2.7859393e-09 -9.507886e-09 7.8961814e-09 9.9695226e-09 -455.25516 0 97660 -455.25516 -455.25516 -4.373129e-09 -6.9045785e-09 -1.1874709e-09 -5.0273376e-09 -455.25516 0 Loop time of 11.5019 on 1 procs for 1162 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.249202562 -455.25515644 -455.25515644 Force two-norm initial, final = 1.57724 7.55556e-12 Force max component initial, final = 1.48223 5.65873e-12 Final line search alpha, max atom move = 1 5.65873e-12 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3584 | 9.3584 | 9.3584 | 0.0 | 81.36 Neigh | 0.68999 | 0.68999 | 0.68999 | 0.0 | 6.00 Comm | 0.37025 | 0.37025 | 0.37025 | 0.0 | 3.22 Output | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.00 Modify | 0.0023024 | 0.0023024 | 0.0023024 | 0.0 | 0.02 Other | | 1.081 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24982 ave 24982 max 24982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24982 Ave neighs/atom = 215.362 Neighbor list builds = 124 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97660 -455.41969 -455.41969 -425.71647 415.01295 124.62704 -1816.7894 -455.41969 0 97700 -455.42612 -455.42612 -103.07192 -54.661979 -119.06923 -135.48456 -455.42612 0 97800 -455.42658 -455.42658 -14.809887 5.0666112 -18.646196 -30.850075 -455.42658 0 97900 -455.42661 -455.42661 -1.6795332 -7.0911112 -4.5606174 6.6131289 -455.42661 0 98000 -455.42661 -455.42661 0.058805013 0.21843369 0.046950457 -0.088969105 -455.42661 0 98100 -455.42661 -455.42661 0.24390506 0.39764096 0.2288586 0.10521563 -455.42661 0 98135 -455.42661 -455.42661 -0.0063247777 0.0038950062 0.02460178 -0.04747112 -455.42661 0 Loop time of 5.25745 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 = -455.41969321 -455.426614407 -455.426614407 Force two-norm initial, final = 1.59943 4.48505e-05 Force max component initial, final = 1.48913 3.89126e-05 Final line search alpha, max atom move = 1 3.89126e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8214 | 3.8214 | 3.8214 | 0.0 | 72.69 Neigh | 0.77761 | 0.77761 | 0.77761 | 0.0 | 14.79 Comm | 0.23509 | 0.23509 | 0.23509 | 0.0 | 4.47 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.00 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.02 Other | | 0.4222 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24982 ave 24982 max 24982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24982 Ave neighs/atom = 215.362 Neighbor list builds = 162 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98135 -455.61228 -455.61228 -439.2854 498.6404 170.43665 -1986.9332 -455.61228 0 98200 -455.62038 -455.62038 68.863047 18.38866 87.143902 101.05658 -455.62038 0 98300 -455.6207 -455.6207 4.2831551 10.277335 22.371023 -19.798893 -455.6207 0 98400 -455.62072 -455.62072 0.99086449 -5.9588335 0.79325072 8.1381762 -455.62072 0 98500 -455.62072 -455.62072 3.3971559 -0.8118449 -1.4706017 12.473914 -455.62072 0 98600 -455.62072 -455.62072 -0.2407064 -0.49501645 -0.063635199 -0.16346757 -455.62072 0 98700 -455.62072 -455.62072 -0.038724609 -0.051529135 -0.04340382 -0.021240872 -455.62072 0 98800 -455.62072 -455.62072 -0.00074705893 -0.0013165582 -0.00011745083 -0.00080716775 -455.62072 0 98900 -455.62072 -455.62072 -4.7656867e-06 -3.9461264e-06 -4.5842895e-06 -5.766644e-06 -455.62072 0 98913 -455.62072 -455.62072 6.3653649e-09 -1.0565062e-07 -2.4311505e-07 3.6786177e-07 -455.62072 0 Loop time of 7.94302 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 = -455.612283658 -455.620717253 -455.620717253 Force two-norm initial, final = 1.76028 4.22673e-10 Force max component initial, final = 1.62804 3.01458e-10 Final line search alpha, max atom move = 1 3.01458e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4454 | 6.4454 | 6.4454 | 0.0 | 81.15 Neigh | 0.67381 | 0.67381 | 0.67381 | 0.0 | 8.48 Comm | 0.22792 | 0.22792 | 0.22792 | 0.0 | 2.87 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.021973 | 0.021973 | 0.021973 | 0.0 | 0.28 Other | | 0.5735 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 124 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98913 -455.82018 -455.82018 -465.08368 532.60003 171.66915 -2099.5202 -455.82018 0 99000 -455.82987 -455.82987 14.700876 35.13026 21.802747 -12.83038 -455.82987 0 99100 -455.82994 -455.82994 -1.250239 -0.86641583 5.913933 -8.7982341 -455.82994 0 99200 -455.82994 -455.82994 4.2600641 3.0238109 6.0779498 3.6784315 -455.82994 0 99300 -455.82994 -455.82994 0.26437375 0.21801404 0.27761254 0.29749468 -455.82994 0 99400 -455.82994 -455.82994 0.024704164 -0.036970451 0.0021483826 0.10893456 -455.82994 0 99500 -455.82994 -455.82994 0.0090692485 0.0098587004 0.033216857 -0.015867811 -455.82994 0 99600 -455.82994 -455.82994 0.012895416 0.02248136 -0.043758922 0.059963811 -455.82994 0 99679 -455.82994 -455.82994 -0.0037286088 -0.012899621 0.0025411533 -0.00082735813 -455.82994 0 Loop time of 7.66835 on 1 procs for 766 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 = -455.820177805 -455.829940684 -455.829940684 Force two-norm initial, final = 1.86184 1.1355e-05 Force max component initial, final = 1.71973 1.05601e-05 Final line search alpha, max atom move = 1 1.05601e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.299 | 6.299 | 6.299 | 0.0 | 82.14 Neigh | 0.37929 | 0.37929 | 0.37929 | 0.0 | 4.95 Comm | 0.31483 | 0.31483 | 0.31483 | 0.0 | 4.11 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.0015702 | 0.0015702 | 0.0015702 | 0.0 | 0.02 Other | | 0.6734 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25010 ave 25010 max 25010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25010 Ave neighs/atom = 215.603 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99679 -456.03652 -456.03652 -444.28869 506.91769 284.74833 -2124.5321 -456.03652 0 99700 -456.04559 -456.04559 7.3193976 28.983247 44.383041 -51.408095 -456.04559 0 99800 -456.04677 -456.04677 -33.105165 -24.367938 -11.108633 -63.838923 -456.04677 0 99900 -456.0468 -456.0468 -1.282258 -1.2211909 -1.355381 -1.270202 -456.0468 0 100000 -456.0468 -456.0468 -0.26432062 -0.2142432 -0.12364518 -0.45507347 -456.0468 0 100100 -456.0468 -456.0468 0.00097882901 0.03050665 -0.0064608003 -0.021109363 -456.0468 0 100200 -456.0468 -456.0468 0.0025646337 -0.0021526632 0.0050994709 0.0047470933 -456.0468 0 100300 -456.0468 -456.0468 -1.9833254e-05 -4.9734373e-05 4.6877229e-05 -5.6642619e-05 -456.0468 0 100400 -456.0468 -456.0468 -3.1169883e-07 -2.8618212e-07 -3.9961454e-07 -2.4929981e-07 -456.0468 0 100500 -456.0468 -456.0468 1.6868612e-08 -1.5464287e-10 4.6455236e-08 4.3052437e-09 -456.0468 0 100526 -456.0468 -456.0468 4.0174189e-09 9.4152227e-09 1.9830464e-09 6.5398762e-10 -456.0468 0 Loop time of 8.43311 on 1 procs for 847 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.036522772 -456.046800233 -456.046800233 Force two-norm initial, final = 1.88847 1.5969e-11 Force max component initial, final = 1.73959 7.70509e-12 Final line search alpha, max atom move = 1 7.70509e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8986 | 6.8986 | 6.8986 | 0.0 | 81.80 Neigh | 0.4901 | 0.4901 | 0.4901 | 0.0 | 5.81 Comm | 0.23371 | 0.23371 | 0.23371 | 0.0 | 2.77 Output | 0.0208 | 0.0208 | 0.0208 | 0.0 | 0.25 Modify | 0.0016623 | 0.0016623 | 0.0016623 | 0.0 | 0.02 Other | | 0.7882 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100526 -456.25078 -456.25078 -432.95046 406.37652 361.20145 -2066.4293 -456.25078 0 100600 -456.26043 -456.26043 27.392765 141.96433 39.684988 -99.471025 -456.26043 0 100700 -456.26081 -456.26081 -11.308437 -10.697456 6.315351 -29.543207 -456.26081 0 100800 -456.26082 -456.26082 -0.52055346 -2.2219223 0.69101045 -0.030748527 -456.26082 0 100900 -456.26082 -456.26082 -0.054397489 -0.13909495 0.17980573 -0.20390325 -456.26082 0 101000 -456.26082 -456.26082 -0.0015057215 -0.0028796941 0.0032865928 -0.0049240632 -456.26082 0 101049 -456.26082 -456.26082 7.1468401e-05 -0.00037364684 0.00017612202 0.00041193002 -456.26082 0 Loop time of 5.68119 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 = -456.250780521 -456.260823526 -456.260823526 Force two-norm initial, final = 1.83394 6.10331e-07 Force max component initial, final = 1.69147 3.37265e-07 Final line search alpha, max atom move = 1 3.37265e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3017 | 4.3017 | 4.3017 | 0.0 | 75.72 Neigh | 0.71183 | 0.71183 | 0.71183 | 0.0 | 12.53 Comm | 0.11855 | 0.11855 | 0.11855 | 0.0 | 2.09 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.02 Other | | 0.5479 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25061 ave 25061 max 25061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25061 Ave neighs/atom = 216.043 Neighbor list builds = 153 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101049 -456.45244 -456.45244 -464.9522 207.72706 326.94487 -1929.5285 -456.45244 0 101100 -456.46079 -456.46079 -134.68199 -214.77316 -287.39324 98.120432 -456.46079 0 101200 -456.46144 -456.46144 25.884742 9.5590115 60.655703 7.4395111 -456.46144 0 101300 -456.46146 -456.46146 17.992067 20.96627 19.411828 13.598104 -456.46146 0 101400 -456.46147 -456.46147 -0.27867365 -0.80977341 -0.18929257 0.16304504 -456.46147 0 101500 -456.46147 -456.46147 0.0022401235 0.023558324 -0.014129647 -0.0027083063 -456.46147 0 101600 -456.46147 -456.46147 9.0056907e-05 0.00042741623 0.00021661395 -0.00037385946 -456.46147 0 101616 -456.46147 -456.46147 0.0001184531 0.00058205444 -0.00056414286 0.00033744773 -456.46147 0 Loop time of 6.26439 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 = -456.452443712 -456.461465815 -456.461465815 Force two-norm initial, final = 1.69286 8.91821e-07 Force max component initial, final = 1.57894 4.76079e-07 Final line search alpha, max atom move = 1 4.76079e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5519 | 4.5519 | 4.5519 | 0.0 | 72.66 Neigh | 0.93583 | 0.93583 | 0.93583 | 0.0 | 14.94 Comm | 0.20113 | 0.20113 | 0.20113 | 0.0 | 3.21 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.02 Other | | 0.5742 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4786 ave 4786 max 4786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 197 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101616 -456.63007 -456.63007 -349.28683 70.729852 534.31833 -1652.9087 -456.63007 0 101700 -456.63686 -456.63686 -10.144631 -5.8893856 -0.58256896 -23.961938 -456.63686 0 101800 -456.63691 -456.63691 1.8037674 -0.32104762 5.2517745 0.48057517 -456.63691 0 101900 -456.63691 -456.63691 0.18243777 0.07131338 0.27920175 0.19679818 -456.63691 0 102000 -456.63691 -456.63691 -0.059145061 -1.4197284 0.78771149 0.45458175 -456.63691 0 102100 -456.63691 -456.63691 0.10384367 0.090119967 0.11120405 0.11020698 -456.63691 0 102200 -456.63691 -456.63691 0.034902835 0.0237405 0.047003883 0.033964123 -456.63691 0 102300 -456.63691 -456.63691 0.00010260771 -1.0579672e-05 0.00028439417 3.4008615e-05 -456.63691 0 102400 -456.63691 -456.63691 -1.0447976e-07 9.5581909e-07 -9.6584188e-07 -3.0341649e-07 -456.63691 0 102500 -456.63691 -456.63691 2.9313125e-08 -1.4576487e-07 6.2842706e-09 2.2741997e-07 -456.63691 0 102569 -456.63691 -456.63691 -3.9793471e-09 -5.8820964e-09 2.4740792e-10 -6.3033528e-09 -456.63691 0 Loop time of 9.22433 on 1 procs for 953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.630069844 -456.636907099 -456.636907099 Force two-norm initial, final = 1.49268 8.72163e-12 Force max component initial, final = 1.35217 5.15769e-12 Final line search alpha, max atom move = 1 5.15769e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7367 | 7.7367 | 7.7367 | 0.0 | 83.87 Neigh | 0.44009 | 0.44009 | 0.44009 | 0.0 | 4.77 Comm | 0.2571 | 0.2571 | 0.2571 | 0.0 | 2.79 Output | 0.016659 | 0.016659 | 0.016659 | 0.0 | 0.18 Modify | 0.042533 | 0.042533 | 0.042533 | 0.0 | 0.46 Other | | 0.7313 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102569 -456.77223 -456.77223 -182.31503 25.239303 652.08292 -1224.2673 -456.77223 0 102600 -456.77586 -456.77586 -105.12022 -182.30241 -197.96153 64.903274 -456.77586 0 102700 -456.77637 -456.77637 -18.249959 -22.211687 -12.03361 -20.504579 -456.77637 0 102800 -456.77639 -456.77639 5.572873 5.2111079 -2.0568307 13.564342 -456.77639 0 102900 -456.7764 -456.7764 0.83381968 0.030525916 -1.4543752 3.9253083 -456.7764 0 103000 -456.7764 -456.7764 0.29796568 0.36244012 -0.022478427 0.55393533 -456.7764 0 103100 -456.7764 -456.7764 -0.022039345 0.052251899 -0.25419708 0.13582715 -456.7764 0 103200 -456.7764 -456.7764 -0.061253803 -0.03993171 -0.095531764 -0.048297934 -456.7764 0 103300 -456.7764 -456.7764 0.00095298613 0.020817167 -0.021064641 0.0031064325 -456.7764 0 103395 -456.7764 -456.7764 2.7947819e-05 -4.4733408e-05 6.5578078e-05 6.2998786e-05 -456.7764 0 Loop time of 8.2484 on 1 procs for 826 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 = -456.772225358 -456.776400691 -456.776400691 Force two-norm initial, final = 1.18934 8.31356e-08 Force max component initial, final = 1.0013 5.36162e-08 Final line search alpha, max atom move = 1 5.36162e-08 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5359 | 6.5359 | 6.5359 | 0.0 | 79.24 Neigh | 0.56314 | 0.56314 | 0.56314 | 0.0 | 6.83 Comm | 0.22077 | 0.22077 | 0.22077 | 0.0 | 2.68 Output | 0.020655 | 0.020655 | 0.020655 | 0.0 | 0.25 Modify | 0.022021 | 0.022021 | 0.022021 | 0.0 | 0.27 Other | | 0.8859 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 109 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103395 -456.87316 -456.87316 -9.4490102 -38.538491 754.30703 -744.11557 -456.87316 0 103400 -456.87442 -456.87442 -78.316793 -206.33685 -64.41162 35.798091 -456.87442 0 103500 -456.87497 -456.87497 0.17336269 -5.8628081 1.389078 4.9938182 -456.87497 0 103600 -456.87497 -456.87497 -0.19915552 -0.21815396 2.3524484 -2.731761 -456.87497 0 103700 -456.87497 -456.87497 -1.2966655 -1.7492067 -2.6881991 0.54740922 -456.87497 0 103800 -456.87497 -456.87497 0.028142089 0.03438283 0.024575348 0.02546809 -456.87497 0 103900 -456.87497 -456.87497 0.0032589824 0.005224264 0.0078147284 -0.0032620451 -456.87497 0 104000 -456.87497 -456.87497 0.00010510135 0.00011698745 0.00010849518 8.9821408e-05 -456.87497 0 104100 -456.87497 -456.87497 -1.951396e-08 -2.9046549e-07 -1.5957779e-08 2.4788139e-07 -456.87497 0 104200 -456.87497 -456.87497 4.3483903e-09 4.7908826e-09 3.5423903e-09 4.7118979e-09 -456.87497 0 104255 -456.87497 -456.87497 1.4652897e-08 -1.3845517e-09 1.6878966e-08 2.8464275e-08 -456.87497 0 Loop time of 8.27686 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 = -456.873159479 -456.874973985 -456.874973985 Force two-norm initial, final = 0.899757 3.13919e-11 Force max component initial, final = 0.616846 2.32822e-11 Final line search alpha, max atom move = 1 2.32822e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8096 | 6.8096 | 6.8096 | 0.0 | 82.27 Neigh | 0.34074 | 0.34074 | 0.34074 | 0.0 | 4.12 Comm | 0.16598 | 0.16598 | 0.16598 | 0.0 | 2.01 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.0016735 | 0.0016735 | 0.0016735 | 0.0 | 0.02 Other | | 0.9586 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104255 -456.92944 -456.92944 12.074805 -360.03182 800.37761 -404.12138 -456.92944 0 104300 -456.93005 -456.93005 -10.346714 -2.2259345 -25.140189 -3.6740173 -456.93005 0 104400 -456.93008 -456.93008 3.2788277 5.0730281 6.3440575 -1.5806026 -456.93008 0 104500 -456.93008 -456.93008 0.85089077 0.31108374 -0.13491791 2.3765065 -456.93008 0 104600 -456.93008 -456.93008 0.83468593 0.21944203 0.41364686 1.8709689 -456.93008 0 104700 -456.93008 -456.93008 -0.092018695 -0.089350887 -0.11984342 -0.066861779 -456.93008 0 104800 -456.93008 -456.93008 0.0001076164 9.8569248e-05 -0.00045460719 0.00067888715 -456.93008 0 104831 -456.93008 -456.93008 -0.00018095509 -7.8498494e-05 -0.00014270188 -0.0003216649 -456.93008 0 Loop time of 5.58675 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 = -456.929444957 -456.930078309 -456.930078309 Force two-norm initial, final = 0.800776 4.33878e-07 Force max component initial, final = 0.654514 2.63079e-07 Final line search alpha, max atom move = 1 2.63079e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8386 | 4.8386 | 4.8386 | 0.0 | 86.61 Neigh | 0.17205 | 0.17205 | 0.17205 | 0.0 | 3.08 Comm | 0.13021 | 0.13021 | 0.13021 | 0.0 | 2.33 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.02 Other | | 0.4445 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4790 ave 4790 max 4790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104831 -456.94148 -456.94148 -24.63728 -775.33661 801.98019 -100.55542 -456.94148 0 104900 -456.94174 -456.94174 -1.0094715 -1.0364248 -1.4993365 -0.49265305 -456.94174 0 105000 -456.94174 -456.94174 0.062417952 0.44008185 0.32604786 -0.57887586 -456.94174 0 105100 -456.94174 -456.94174 0.048247971 0.19135367 0.033514088 -0.080123843 -456.94174 0 105200 -456.94174 -456.94174 0.0239517 0.019863447 0.013993928 0.037997725 -456.94174 0 105300 -456.94174 -456.94174 -0.00070070577 -0.0030331998 0.0013875062 -0.00045642368 -456.94174 0 Loop time of 4.48657 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 = -456.941475152 -456.94174496 -456.94174496 Force two-norm initial, final = 0.916777 3.77671e-06 Force max component initial, final = 0.655828 2.48121e-06 Final line search alpha, max atom move = 1 2.48121e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6589 | 3.6589 | 3.6589 | 0.0 | 81.55 Neigh | 0.13979 | 0.13979 | 0.13979 | 0.0 | 3.12 Comm | 0.14383 | 0.14383 | 0.14383 | 0.0 | 3.21 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.017284 | 0.017284 | 0.017284 | 0.0 | 0.39 Other | | 0.5266 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105300 -456.90912 -456.90912 69.433171 -0.71863105 -83.327607 292.34575 -456.90912 0 105400 -456.90934 -456.90934 -6.2566908 -7.8642926 -4.5067117 -6.3990683 -456.90934 0 105500 -456.90934 -456.90934 -1.4034825 -0.783232 -1.9675978 -1.4596177 -456.90934 0 105600 -456.90934 -456.90934 0.45087821 0.72823916 0.33666684 0.28772863 -456.90934 0 105700 -456.90934 -456.90934 -0.0033476617 0.0049382578 -0.012347588 -0.0026336548 -456.90934 0 105800 -456.90934 -456.90934 -1.3252705e-05 -5.531806e-06 -1.9187241e-05 -1.5039069e-05 -456.90934 0 105900 -456.90934 -456.90934 -1.5770317e-06 -2.2034796e-06 -8.1850469e-07 -1.709111e-06 -456.90934 0 106000 -456.90934 -456.90934 1.2434774e-08 -4.8062207e-08 -1.4688448e-07 2.3225101e-07 -456.90934 0 106042 -456.90934 -456.90934 -4.5385488e-08 -3.0258555e-08 -4.2432385e-08 -6.3465523e-08 -456.90934 0 Loop time of 7.00324 on 1 procs for 742 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 = -456.909123088 -456.909339273 -456.909339273 Force two-norm initial, final = 0.261391 6.80358e-11 Force max component initial, final = 0.239066 5.18966e-11 Final line search alpha, max atom move = 1 5.18966e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9345 | 5.9345 | 5.9345 | 0.0 | 84.74 Neigh | 0.13389 | 0.13389 | 0.13389 | 0.0 | 1.91 Comm | 0.29221 | 0.29221 | 0.29221 | 0.0 | 4.17 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.021859 | 0.021859 | 0.021859 | 0.0 | 0.31 Other | | 0.6205 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106042 -456.87731 -456.87731 -59.827455 -977.39803 597.91824 199.99743 -456.87731 0 106100 -456.87767 -456.87767 -4.3733183 9.7976336 -21.835708 -1.0818806 -456.87767 0 106200 -456.87768 -456.87768 -0.1661416 -0.93941987 -0.50280266 0.94379772 -456.87768 0 106300 -456.87768 -456.87768 -1.2501949 -1.1159922 -0.95705378 -1.6775388 -456.87768 0 106373 -456.87768 -456.87768 -0.0064785356 0.005815613 -0.012110823 -0.013140397 -456.87768 0 Loop time of 3.1637 on 1 procs for 331 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.877313448 -456.877676643 -456.877676643 Force two-norm initial, final = 0.953916 3.64643e-05 Force max component initial, final = 0.799297 1.07449e-05 Final line search alpha, max atom move = 1 1.07449e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7454 | 2.7454 | 2.7454 | 0.0 | 86.78 Neigh | 0.052425 | 0.052425 | 0.052425 | 0.0 | 1.66 Comm | 0.078908 | 0.078908 | 0.078908 | 0.0 | 2.49 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.021077 | 0.021077 | 0.021077 | 0.0 | 0.67 Other | | 0.2658 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106373 -456.82167 -456.82167 -73.72386 -1021.607 449.20497 351.23048 -456.82167 0 106400 -456.82239 -456.82239 73.790502 -16.714624 61.178317 176.90781 -456.82239 0 106500 -456.82245 -456.82245 1.6819559 3.600039 -4.0827502 5.5285789 -456.82245 0 106600 -456.82245 -456.82245 0.87486846 4.4642541 0.36745035 -2.207099 -456.82245 0 106700 -456.82245 -456.82245 -0.84331356 0.071250036 -0.64254604 -1.9586447 -456.82245 0 106800 -456.82245 -456.82245 -0.13749525 -0.38131171 -0.07888573 0.047711699 -456.82245 0 106900 -456.82245 -456.82245 -0.01630738 -0.068805887 -0.00094319862 0.020826945 -456.82245 0 107000 -456.82245 -456.82245 0.0059051392 -0.03010759 0.018355984 0.029467024 -456.82245 0 107100 -456.82245 -456.82245 -0.00082059271 -0.0092291162 0.0048994348 0.0018679032 -456.82245 0 107200 -456.82245 -456.82245 -1.804203e-06 -1.9967331e-06 1.0878644e-07 -3.5246623e-06 -456.82245 0 107300 -456.82245 -456.82245 1.1096026e-08 1.1901913e-08 1.3243969e-08 8.1421973e-09 -456.82245 0 107322 -456.82245 -456.82245 1.8618549e-08 1.5402803e-08 3.700589e-08 3.4469555e-09 -456.82245 0 Loop time of 9.05803 on 1 procs for 949 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 = -456.821673939 -456.822452146 -456.822452146 Force two-norm initial, final = 0.965629 3.41901e-11 Force max component initial, final = 0.835423 3.02547e-11 Final line search alpha, max atom move = 1 3.02547e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3805 | 7.3805 | 7.3805 | 0.0 | 81.48 Neigh | 0.28653 | 0.28653 | 0.28653 | 0.0 | 3.16 Comm | 0.431 | 0.431 | 0.431 | 0.0 | 4.76 Output | 0.020804 | 0.020804 | 0.020804 | 0.0 | 0.23 Modify | 0.02223 | 0.02223 | 0.02223 | 0.0 | 0.25 Other | | 0.9169 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107322 -456.75314 -456.75314 18.160083 -931.0306 492.16909 493.34176 -456.75314 0 107400 -456.75408 -456.75408 8.1218029 35.52464 -11.714441 0.55521019 -456.75408 0 107500 -456.75409 -456.75409 2.438146 3.1249027 2.6250423 1.5644929 -456.75409 0 107600 -456.75409 -456.75409 0.030922309 0.090181632 0.025577653 -0.022992359 -456.75409 0 107677 -456.75409 -456.75409 0.069252157 0.12229838 0.032610283 0.052847803 -456.75409 0 Loop time of 3.65486 on 1 procs for 355 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 = -456.753141502 -456.754087394 -456.754087394 Force two-norm initial, final = 0.965833 0.000112813 Force max component initial, final = 0.761377 0.000100049 Final line search alpha, max atom move = 1 0.000100049 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9761 | 2.9761 | 2.9761 | 0.0 | 81.43 Neigh | 0.36579 | 0.36579 | 0.36579 | 0.0 | 10.01 Comm | 0.10407 | 0.10407 | 0.10407 | 0.0 | 2.85 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.00 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.02 Other | | 0.2081 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107677 -456.68162 -456.68162 57.884949 -808.55469 390.90496 591.30457 -456.68162 0 107700 -456.68259 -456.68259 41.708439 -9.4996293 138.56489 -3.9399476 -456.68259 0 107800 -456.68267 -456.68267 -3.1940905 -4.2767697 -1.5327041 -3.7727979 -456.68267 0 107900 -456.68268 -456.68268 0.02394232 0.80170788 0.79779709 -1.527678 -456.68268 0 108000 -456.68268 -456.68268 -0.66582371 -0.71795111 -0.46645654 -0.81306348 -456.68268 0 108100 -456.68268 -456.68268 0.00077263714 0.0094525826 -0.01249972 0.0053650488 -456.68268 0 108172 -456.68268 -456.68268 -0.0067496665 -0.01528034 0.0011435405 -0.0061121996 -456.68268 0 Loop time of 4.86555 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 = -456.681623052 -456.682676215 -456.682676215 Force two-norm initial, final = 0.897177 1.376e-05 Force max component initial, final = 0.661227 1.25002e-05 Final line search alpha, max atom move = 1 1.25002e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1061 | 4.1061 | 4.1061 | 0.0 | 84.39 Neigh | 0.13687 | 0.13687 | 0.13687 | 0.0 | 2.81 Comm | 0.19968 | 0.19968 | 0.19968 | 0.0 | 4.10 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.00 Modify | 0.017272 | 0.017272 | 0.017272 | 0.0 | 0.35 Other | | 0.4054 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108172 -456.61756 -456.61756 168.49261 -583.12242 455.62311 632.97713 -456.61756 0 108200 -456.61848 -456.61848 16.438736 4.1364862 13.203556 31.976165 -456.61848 0 108300 -456.61857 -456.61857 -1.1651471 -0.84885791 -1.0203557 -1.6262277 -456.61857 0 108400 -456.61857 -456.61857 -1.384948 -0.20459741 -1.378065 -2.5721815 -456.61857 0 108500 -456.61857 -456.61857 0.020765604 0.027443448 0.50041873 -0.46556537 -456.61857 0 108600 -456.61857 -456.61857 -0.36957902 -0.50141675 -0.33414452 -0.27317579 -456.61857 0 108700 -456.61857 -456.61857 -0.0024020746 -0.0032008787 -0.0030967841 -0.00090856113 -456.61857 0 108800 -456.61857 -456.61857 -1.1113206e-05 -2.2656319e-05 -2.0464966e-05 9.7816683e-06 -456.61857 0 108805 -456.61857 -456.61857 2.3457492e-05 9.9383821e-05 -4.0728936e-05 1.1717592e-05 -456.61857 0 Loop time of 6.27179 on 1 procs for 633 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 = -456.617561905 -456.618568592 -456.618568592 Force two-norm initial, final = 0.814712 8.89176e-08 Force max component initial, final = 0.51766 8.13035e-08 Final line search alpha, max atom move = 1 8.13035e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1337 | 5.1337 | 5.1337 | 0.0 | 81.85 Neigh | 0.36044 | 0.36044 | 0.36044 | 0.0 | 5.75 Comm | 0.17983 | 0.17983 | 0.17983 | 0.0 | 2.87 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.021641 | 0.021641 | 0.021641 | 0.0 | 0.35 Other | | 0.5759 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108805 -456.56634 -456.56634 -46.857505 -560.17343 256.51539 163.08553 -456.56634 0 108900 -456.56682 -456.56682 1.5255449 -6.4890057 1.4363578 9.6292825 -456.56682 0 109000 -456.56683 -456.56683 3.9044257 -1.0448174 0.64850487 12.10959 -456.56683 0 109100 -456.56683 -456.56683 -1.2123146 -1.9698002 -2.6185266 0.95138312 -456.56683 0 109200 -456.56683 -456.56683 0.03882013 0.12289514 -0.048624323 0.042189569 -456.56683 0 109300 -456.56683 -456.56683 0.0018434986 0.0014615735 0.0016292163 0.002439706 -456.56683 0 109400 -456.56683 -456.56683 1.7553465e-05 3.6176252e-06 0.00012783795 -7.879518e-05 -456.56683 0 109419 -456.56683 -456.56683 -2.3335004e-05 -8.5831784e-05 -4.4544065e-05 6.0370837e-05 -456.56683 0 Loop time of 6.08356 on 1 procs for 614 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 = -456.566340231 -456.566832837 -456.566832837 Force two-norm initial, final = 0.536093 1.0848e-07 Force max component initial, final = 0.458165 7.02133e-08 Final line search alpha, max atom move = 1 7.02133e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9071 | 4.9071 | 4.9071 | 0.0 | 80.66 Neigh | 0.31397 | 0.31397 | 0.31397 | 0.0 | 5.16 Comm | 0.19861 | 0.19861 | 0.19861 | 0.0 | 3.26 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.00 Modify | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.02 Other | | 0.6624 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109419 -456.53218 -456.53218 11.615571 -353.45191 136.97606 251.32256 -456.53218 0 109500 -456.53239 -456.53239 1.4733585 -1.6420947 3.0951906 2.9669796 -456.53239 0 109600 -456.53239 -456.53239 -1.4196337 -1.6581697 -0.87282627 -1.7279053 -456.53239 0 109700 -456.53239 -456.53239 0.11912549 -0.34896651 -0.014657892 0.72100087 -456.53239 0 109800 -456.53239 -456.53239 -0.018469539 0.10112399 -0.0047823482 -0.15175026 -456.53239 0 109900 -456.53239 -456.53239 0.0015154734 0.0035510583 -0.00089518168 0.0018905436 -456.53239 0 110000 -456.53239 -456.53239 6.9051713e-06 1.8793247e-05 -4.6522005e-06 6.5744677e-06 -456.53239 0 110100 -456.53239 -456.53239 -5.5781384e-10 1.8378303e-10 3.1004505e-11 -1.8882291e-09 -456.53239 0 110116 -456.53239 -456.53239 2.8657276e-09 1.191194e-09 2.0709537e-09 5.3350352e-09 -456.53239 0 Loop time of 6.62078 on 1 procs for 697 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.532182597 -456.532389562 -456.532389562 Force two-norm initial, final = 0.381146 6.7622e-12 Force max component initial, final = 0.289081 4.36315e-12 Final line search alpha, max atom move = 1 4.36315e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.705 | 5.705 | 5.705 | 0.0 | 86.17 Neigh | 0.05162 | 0.05162 | 0.05162 | 0.0 | 0.78 Comm | 0.18767 | 0.18767 | 0.18767 | 0.0 | 2.83 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.00 Modify | 0.0013909 | 0.0013909 | 0.0013909 | 0.0 | 0.02 Other | | 0.6748 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110116 -456.51768 -456.51768 -60.876059 -123.97399 67.531349 -126.18554 -456.51768 0 110200 -456.51772 -456.51772 -8.0658244 -11.712808 -12.785372 0.30070647 -456.51772 0 110300 -456.51773 -456.51773 -0.47349302 -2.9381567 4.5911102 -3.0734326 -456.51773 0 110400 -456.51773 -456.51773 -0.99043445 -1.6597789 -0.15130618 -1.1602182 -456.51773 0 110500 -456.51773 -456.51773 -0.057239137 0.11847022 -0.081752369 -0.20843526 -456.51773 0 110600 -456.51773 -456.51773 0.0047031525 0.0062496227 0.026773575 -0.01891374 -456.51773 0 110700 -456.51773 -456.51773 0.0015076957 0.0044501091 0.0023809862 -0.0023080083 -456.51773 0 110800 -456.51773 -456.51773 0.0021070204 0.00080175382 0.0048497619 0.00066954539 -456.51773 0 110900 -456.51773 -456.51773 -1.0490945e-08 -2.5376188e-08 -1.0140412e-08 4.0437642e-09 -456.51773 0 111000 -456.51773 -456.51773 2.2458152e-09 7.7566571e-09 -3.793128e-09 2.7739164e-09 -456.51773 0 111022 -456.51773 -456.51773 2.8708586e-09 4.4994383e-09 7.5330324e-09 -3.419895e-09 -456.51773 0 Loop time of 8.59379 on 1 procs for 906 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 = -456.517676241 -456.517727948 -456.517727948 Force two-norm initial, final = 0.157947 9.42239e-12 Force max component initial, final = 0.103206 6.16073e-12 Final line search alpha, max atom move = 1 6.16073e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.295 | 7.295 | 7.295 | 0.0 | 84.89 Neigh | 0.052557 | 0.052557 | 0.052557 | 0.0 | 0.61 Comm | 0.32823 | 0.32823 | 0.32823 | 0.0 | 3.82 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.0017586 | 0.0017586 | 0.0017586 | 0.0 | 0.02 Other | | 0.9158 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111022 -456.52464 -456.52464 -169.69243 -28.763371 -67.007828 -413.30609 -456.52464 0 111100 -456.52489 -456.52489 -34.811929 -43.812589 -44.313285 -16.309912 -456.52489 0 111200 -456.52492 -456.52492 -0.094056658 -15.085621 11.50057 3.3028805 -456.52492 0 111300 -456.52492 -456.52492 0.65502059 1.7018297 -0.71122106 0.97445316 -456.52492 0 111400 -456.52492 -456.52492 0.0020571752 -0.4082028 -0.052483611 0.46685793 -456.52492 0 111500 -456.52492 -456.52492 -0.00039709815 -0.00018228607 -0.006324941 0.0053159326 -456.52492 0 111600 -456.52492 -456.52492 -1.8752635e-05 0.00016328308 -9.2633013e-05 -0.00012690797 -456.52492 0 111700 -456.52492 -456.52492 4.6359182e-06 4.9875882e-05 -8.7554619e-06 -2.7212666e-05 -456.52492 0 111797 -456.52492 -456.52492 1.7539444e-08 2.7457021e-08 2.4236838e-08 9.2447472e-10 -456.52492 0 Loop time of 8.20968 on 1 procs for 775 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 = -456.524640385 -456.52492021 -456.52492021 Force two-norm initial, final = 0.34705 7.4186e-11 Force max component initial, final = 0.338027 2.24539e-11 Final line search alpha, max atom move = 1 2.24539e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0847 | 7.0847 | 7.0847 | 0.0 | 86.30 Neigh | 0.46479 | 0.46479 | 0.46479 | 0.0 | 5.66 Comm | 0.12129 | 0.12129 | 0.12129 | 0.0 | 1.48 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.017925 | 0.017925 | 0.017925 | 0.0 | 0.22 Other | | 0.5207 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 91 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111797 -456.55333 -456.55333 -120.70416 180.12995 -182.56576 -359.67668 -456.55333 0 111800 -456.55338 -456.55338 32.101592 -119.64394 242.23565 -26.286929 -456.55338 0 111900 -456.55359 -456.55359 -1.9755893 3.5192038 2.3716077 -11.81758 -456.55359 0 112000 -456.55359 -456.55359 -0.89697232 -0.87841206 0.84987191 -2.6623768 -456.55359 0 112100 -456.55359 -456.55359 -0.37316075 -1.1670156 -0.10740297 0.15493635 -456.55359 0 112200 -456.55359 -456.55359 -0.0012229869 0.0031895257 -0.0014470651 -0.0054114212 -456.55359 0 112244 -456.55359 -456.55359 -9.7243521e-06 -2.8556809e-05 2.8443414e-05 -2.9059662e-05 -456.55359 0 Loop time of 4.77918 on 1 procs for 447 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 = -456.553329633 -456.553590478 -456.553590478 Force two-norm initial, final = 0.370858 2.70171e-07 Force max component initial, final = 0.294137 6.32815e-08 Final line search alpha, max atom move = 1 6.32815e-08 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9168 | 3.9168 | 3.9168 | 0.0 | 81.96 Neigh | 0.3212 | 0.3212 | 0.3212 | 0.0 | 6.72 Comm | 0.17745 | 0.17745 | 0.17745 | 0.0 | 3.71 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.01 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.02 Other | | 0.3624 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112244 -456.60018 -456.60018 -190.1165 467.7829 -320.46127 -717.67113 -456.60018 0 112300 -456.60096 -456.60096 -6.3639854 -0.93769143 -4.1150303 -14.039234 -456.60096 0 112400 -456.60101 -456.60101 1.2354879 0.72694434 1.6166204 1.362899 -456.60101 0 112500 -456.60101 -456.60101 -0.14433729 -2.8097916 -0.25645302 2.6332327 -456.60101 0 112600 -456.60101 -456.60101 0.16598131 -2.1997415 0.91363492 1.7840505 -456.60101 0 112700 -456.60101 -456.60101 -0.025486878 -0.050076976 0.07660543 -0.10298909 -456.60101 0 112800 -456.60101 -456.60101 0.012530873 0.0135007 -0.0086669507 0.032758869 -456.60101 0 112900 -456.60101 -456.60101 -0.00016379858 -0.00014252518 -0.00015213713 -0.00019673343 -456.60101 0 113000 -456.60101 -456.60101 -1.0395616e-08 -4.7620521e-07 5.9288549e-07 -1.4786712e-07 -456.60101 0 113100 -456.60101 -456.60101 -5.928561e-09 -2.228553e-08 7.8207492e-09 -3.3209024e-09 -456.60101 0 Loop time of 8.99451 on 1 procs for 856 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 = -456.600176119 -456.601008686 -456.601008686 Force two-norm initial, final = 0.75991 3.17335e-11 Force max component initial, final = 0.586856 1.82181e-11 Final line search alpha, max atom move = 1 1.82181e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4331 | 7.4331 | 7.4331 | 0.0 | 82.64 Neigh | 0.33551 | 0.33551 | 0.33551 | 0.0 | 3.73 Comm | 0.30552 | 0.30552 | 0.30552 | 0.0 | 3.40 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.0017898 | 0.0017898 | 0.0017898 | 0.0 | 0.02 Other | | 0.9182 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113100 -456.66039 -456.66039 -151.60689 566.14883 -425.91785 -595.05164 -456.66039 0 113200 -456.66131 -456.66131 5.0025959 0.87732904 9.3539849 4.7764739 -456.66131 0 113300 -456.66132 -456.66132 -4.7146788 -9.0772969 -4.0894074 -0.97733226 -456.66132 0 113400 -456.66132 -456.66132 0.24139117 -2.2409189 -2.5412305 5.5063229 -456.66132 0 113500 -456.66132 -456.66132 -0.32472224 1.5466562 -1.4649195 -1.0559034 -456.66132 0 113600 -456.66132 -456.66132 0.0095330644 0.021297138 -0.01017179 0.017473845 -456.66132 0 113700 -456.66132 -456.66132 -0.0053404227 -0.011560537 -0.0053601932 0.00089946176 -456.66132 0 113727 -456.66132 -456.66132 -0.0029724434 0.0011197745 -0.0020654755 -0.0079716292 -456.66132 0 Loop time of 6.69747 on 1 procs for 627 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 = -456.660390188 -456.661321875 -456.661321875 Force two-norm initial, final = 0.774195 6.83899e-06 Force max component initial, final = 0.486533 6.5183e-06 Final line search alpha, max atom move = 1 6.5183e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2922 | 5.2922 | 5.2922 | 0.0 | 79.02 Neigh | 0.42445 | 0.42445 | 0.42445 | 0.0 | 6.34 Comm | 0.27179 | 0.27179 | 0.27179 | 0.0 | 4.06 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0017333 | 0.0017333 | 0.0017333 | 0.0 | 0.03 Other | | 0.7071 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113727 -456.72894 -456.72894 -105.76813 790.85052 -467.44331 -640.71161 -456.72894 0 113800 -456.73007 -456.73007 0.85119427 2.8835955 8.3724108 -8.7024235 -456.73007 0 113900 -456.73008 -456.73008 -0.23970623 0.14806102 -1.4725326 0.60535293 -456.73008 0 114000 -456.73008 -456.73008 -0.15504397 1.0163142 -0.040129595 -1.4413166 -456.73008 0 114100 -456.73008 -456.73008 -0.14973742 -0.14230824 -0.097550717 -0.20935331 -456.73008 0 114200 -456.73008 -456.73008 -0.00064075844 -0.0072581419 -0.0023207131 0.0076565797 -456.73008 0 114300 -456.73008 -456.73008 -0.0002125856 -0.0019042392 0.0014592647 -0.00019278232 -456.73008 0 114400 -456.73008 -456.73008 -3.1687954e-07 3.9931714e-06 -1.290339e-07 -4.8147761e-06 -456.73008 0 114500 -456.73008 -456.73008 -2.1685022e-07 -5.2309782e-07 1.4100749e-07 -2.6846035e-07 -456.73008 0 114600 -456.73008 -456.73008 -7.385375e-09 -1.2785277e-08 -6.5868775e-09 -2.7839711e-09 -456.73008 0 114610 -456.73008 -456.73008 1.3563557e-09 1.9865759e-09 1.4537268e-09 6.2876451e-10 -456.73008 0 Loop time of 9.20003 on 1 procs for 883 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 = -456.728936887 -456.730082235 -456.730082235 Force two-norm initial, final = 0.932985 3.07887e-12 Force max component initial, final = 0.646565 1.62355e-12 Final line search alpha, max atom move = 1 1.62355e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7149 | 7.7149 | 7.7149 | 0.0 | 83.86 Neigh | 0.33378 | 0.33378 | 0.33378 | 0.0 | 3.63 Comm | 0.38968 | 0.38968 | 0.38968 | 0.0 | 4.24 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.022205 | 0.022205 | 0.022205 | 0.0 | 0.24 Other | | 0.7391 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114610 -456.79658 -456.79658 -133.9151 865.41747 -632.00128 -635.1615 -456.79658 0 114700 -456.79778 -456.79778 11.680405 19.834569 -4.4547083 19.661354 -456.79778 0 114800 -456.79779 -456.79779 2.2365017 4.0256739 -0.064427199 2.7482583 -456.79779 0 114900 -456.79779 -456.79779 -0.52478485 -0.30339437 -1.6011706 0.33021047 -456.79779 0 115000 -456.79779 -456.79779 0.079608358 0.12357426 0.12797435 -0.012723537 -456.79779 0 115100 -456.79779 -456.79779 0.00071563225 0.0033257739 -0.0014806084 0.00030173121 -456.79779 0 115153 -456.79779 -456.79779 -0.0027143 -0.0021062315 0.0028624124 -0.008899081 -456.79779 0 Loop time of 5.69775 on 1 procs for 543 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 = -456.796579786 -456.79778839 -456.79778839 Force two-norm initial, final = 1.03405 8.04766e-06 Force max component initial, final = 0.707482 7.27576e-06 Final line search alpha, max atom move = 1 7.27576e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6988 | 4.6988 | 4.6988 | 0.0 | 82.47 Neigh | 0.31794 | 0.31794 | 0.31794 | 0.0 | 5.58 Comm | 0.21254 | 0.21254 | 0.21254 | 0.0 | 3.73 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.021477 | 0.021477 | 0.021477 | 0.0 | 0.38 Other | | 0.4468 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115153 -456.8527 -456.8527 -13.482063 961.13553 -500.82138 -500.76034 -456.8527 0 115200 -456.85356 -456.85356 8.7626891 4.6663292 3.9525916 17.669146 -456.85356 0 115300 -456.85359 -456.85359 -1.2989993 -3.7594159 1.7509684 -1.8885503 -456.85359 0 115400 -456.85359 -456.85359 -0.82032857 -0.14320491 0.40289107 -2.7206719 -456.85359 0 115500 -456.85359 -456.85359 0.020732089 0.10226339 0.26123499 -0.30130211 -456.85359 0 115600 -456.85359 -456.85359 0.15824046 0.28294567 0.24307809 -0.051302388 -456.85359 0 115700 -456.85359 -456.85359 0.17904498 0.24980962 0.26701623 0.020309105 -456.85359 0 115800 -456.85359 -456.85359 0.093983378 0.12716767 0.11924181 0.035540657 -456.85359 0 115900 -456.85359 -456.85359 -0.0058900383 -0.0097753734 -0.001202908 -0.0066918336 -456.85359 0 116000 -456.85359 -456.85359 -8.9415487e-07 2.8398626e-06 4.7951232e-07 -6.0018395e-06 -456.85359 0 116100 -456.85359 -456.85359 1.1763413e-07 1.5893785e-07 2.7947311e-07 -8.5508558e-08 -456.85359 0 116136 -456.85359 -456.85359 3.8381646e-08 -4.2478312e-08 4.8961899e-08 1.0866135e-07 -456.85359 0 Loop time of 10.0793 on 1 procs for 983 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 = -456.852695426 -456.853589198 -456.853589198 Force two-norm initial, final = 0.986423 1.08842e-10 Force max component initial, final = 0.78567 8.88353e-11 Final line search alpha, max atom move = 1 8.88353e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6911 | 8.6911 | 8.6911 | 0.0 | 86.23 Neigh | 0.11214 | 0.11214 | 0.11214 | 0.0 | 1.11 Comm | 0.24965 | 0.24965 | 0.24965 | 0.0 | 2.48 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.00 Modify | 0.0019686 | 0.0019686 | 0.0019686 | 0.0 | 0.02 Other | | 1.024 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 44 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116136 -456.88838 -456.88838 -5.9093948 934.79181 -641.73952 -310.78048 -456.88838 0 116200 -456.88885 -456.88885 -2.583292 -10.198625 -0.1933066 2.6420557 -456.88885 0 116300 -456.88886 -456.88886 -0.51530225 -0.39817397 -0.49680906 -0.65092371 -456.88886 0 116400 -456.88886 -456.88886 0.37092794 0.52169085 -0.066069015 0.65716198 -456.88886 0 116500 -456.88886 -456.88886 -0.074362546 -0.069062281 -0.065947391 -0.088077964 -456.88886 0 116600 -456.88886 -456.88886 -0.00023710366 -0.00023901704 -0.00028751064 -0.0001847833 -456.88886 0 116700 -456.88886 -456.88886 -2.501135e-07 3.2305012e-06 -2.8802898e-06 -1.1005519e-06 -456.88886 0 116752 -456.88886 -456.88886 -1.3697747e-08 -3.316497e-08 -1.8394843e-08 1.0466573e-08 -456.88886 0 Loop time of 6.34443 on 1 procs for 616 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 = -456.888377339 -456.888857581 -456.888857581 Force two-norm initial, final = 0.965212 3.83803e-11 Force max component initial, final = 0.764115 2.70991e-11 Final line search alpha, max atom move = 1 2.70991e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2902 | 5.2902 | 5.2902 | 0.0 | 83.38 Neigh | 0.14297 | 0.14297 | 0.14297 | 0.0 | 2.25 Comm | 0.23487 | 0.23487 | 0.23487 | 0.0 | 3.70 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.00 Modify | 0.0015104 | 0.0015104 | 0.0015104 | 0.0 | 0.02 Other | | 0.6746 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116752 -456.89211 -456.89211 -6.8003915 803.16998 -793.01488 -30.556273 -456.89211 0 116800 -456.89236 -456.89236 -4.9869036 -8.6507967 1.6292083 -7.9391225 -456.89236 0 116900 -456.89236 -456.89236 0.22014614 0.8137982 2.2214477 -2.3748075 -456.89236 0 117000 -456.89236 -456.89236 -0.38622741 -0.81938801 -0.27532754 -0.063966689 -456.89236 0 117100 -456.89236 -456.89236 -0.3953468 -0.26762725 -0.54696722 -0.37144591 -456.89236 0 117200 -456.89236 -456.89236 -0.036130198 -0.067788643 -0.081968673 0.041366721 -456.89236 0 117300 -456.89236 -456.89236 -0.0069278364 -0.039539106 0.0069507839 0.011804813 -456.89236 0 117400 -456.89236 -456.89236 -0.0027777791 -0.025527097 0.012199286 0.0049944736 -456.89236 0 117473 -456.89236 -456.89236 8.781893e-06 4.223957e-06 0.00024691652 -0.0002247948 -456.89236 0 Loop time of 7.30128 on 1 procs for 721 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 = -456.892111678 -456.892361111 -456.892361111 Force two-norm initial, final = 0.923409 9.65009e-07 Force max component initial, final = 0.656522 2.29997e-07 Final line search alpha, max atom move = 1 2.29997e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3154 | 6.3154 | 6.3154 | 0.0 | 86.50 Neigh | 0.028662 | 0.028662 | 0.028662 | 0.0 | 0.39 Comm | 0.2906 | 0.2906 | 0.2906 | 0.0 | 3.98 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0014458 | 0.0014458 | 0.0014458 | 0.0 | 0.02 Other | | 0.6649 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117473 -456.85477 -456.85477 11.035272 502.8803 -807.37895 337.60446 -456.85477 0 117500 -456.85521 -456.85521 -118.56814 -139.29982 -124.48535 -91.919264 -456.85521 0 117600 -456.85524 -456.85524 -0.030949099 -0.51366766 0.018904949 0.40191542 -456.85524 0 117700 -456.85524 -456.85524 1.318265 1.2660981 0.64695214 2.0417447 -456.85524 0 117800 -456.85524 -456.85524 0.91895087 1.6243258 -0.034859091 1.1673859 -456.85524 0 117900 -456.85524 -456.85524 0.094977747 -0.3372483 0.18120501 0.44097653 -456.85524 0 118000 -456.85524 -456.85524 0.0039714187 0.0024137023 0.014649721 -0.0051491676 -456.85524 0 118088 -456.85524 -456.85524 0.0018521451 -0.00074788669 0.0028677264 0.0034365957 -456.85524 0 Loop time of 6.29682 on 1 procs for 615 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 = -456.854765243 -456.855238466 -456.855238466 Force two-norm initial, final = 0.831348 3.85323e-06 Force max component initial, final = 0.659959 2.80884e-06 Final line search alpha, max atom move = 1 2.80884e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3148 | 5.3148 | 5.3148 | 0.0 | 84.41 Neigh | 0.14795 | 0.14795 | 0.14795 | 0.0 | 2.35 Comm | 0.19421 | 0.19421 | 0.19421 | 0.0 | 3.08 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.021621 | 0.021621 | 0.021621 | 0.0 | 0.34 Other | | 0.618 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118088 -456.77149 -456.77149 134.4932 364.50914 -749.74219 788.71265 -456.77149 0 118100 -456.77284 -456.77284 -172.57382 -245.28695 -261.4575 -10.977025 -456.77284 0 118200 -456.77317 -456.77317 -3.7734247 -2.9898436 -7.9432923 -0.38713817 -456.77317 0 118300 -456.77318 -456.77318 1.9159982 2.833063 3.4391448 -0.52421336 -456.77318 0 118400 -456.77318 -456.77318 0.062174329 0.032614268 0.036797482 0.11711124 -456.77318 0 118490 -456.77318 -456.77318 0.00044473803 0.00019919835 0.00071328607 0.00042172965 -456.77318 0 Loop time of 4.31015 on 1 procs for 402 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 = -456.77149393 -456.773179311 -456.773179311 Force two-norm initial, final = 0.965094 5.95659e-06 Force max component initial, final = 0.644705 1.32944e-06 Final line search alpha, max atom move = 1 1.32944e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4741 | 3.4741 | 3.4741 | 0.0 | 80.60 Neigh | 0.17373 | 0.17373 | 0.17373 | 0.0 | 4.03 Comm | 0.18406 | 0.18406 | 0.18406 | 0.0 | 4.27 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.02 Other | | 0.4773 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118490 -456.64171 -456.64171 232.71005 129.5704 -678.97226 1247.532 -456.64171 0 118500 -456.64471 -456.64471 79.196412 20.543184 137.10661 79.939442 -456.64471 0 118600 -456.64552 -456.64552 -3.2955092 -3.2462852 -2.2299271 -4.4103153 -456.64552 0 118700 -456.64554 -456.64554 -0.021024472 -0.083437353 0.048539412 -0.028175476 -456.64554 0 118800 -456.64554 -456.64554 -0.093749787 0.10466941 -0.37574255 -0.01017622 -456.64554 0 118900 -456.64554 -456.64554 -0.001805895 -0.0028758381 0.0079986122 -0.010540459 -456.64554 0 119000 -456.64554 -456.64554 -1.4733756e-05 3.0849112e-06 -4.7045042e-05 -2.411363e-07 -456.64554 0 119100 -456.64554 -456.64554 1.0396449e-07 5.0641228e-08 6.7053069e-08 1.9419916e-07 -456.64554 0 119127 -456.64554 -456.64554 -5.1318307e-08 -5.4283065e-08 -3.9550457e-08 -6.0121399e-08 -456.64554 0 Loop time of 6.58547 on 1 procs for 637 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 = -456.641712163 -456.64553693 -456.64553693 Force two-norm initial, final = 1.21785 9.75229e-11 Force max component initial, final = 1.01983 4.91378e-11 Final line search alpha, max atom move = 1 4.91378e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9998 | 5.9998 | 5.9998 | 0.0 | 91.11 Neigh | 0.23648 | 0.23648 | 0.23648 | 0.0 | 3.59 Comm | 0.13134 | 0.13134 | 0.13134 | 0.0 | 1.99 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.0013204 | 0.0013204 | 0.0013204 | 0.0 | 0.02 Other | | 0.2163 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4794 ave 4794 max 4794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119127 -456.47185 -456.47185 385.11431 -11.97107 -515.05195 1682.3659 -456.47185 0 119200 -456.4789 -456.4789 -92.868426 -89.346485 -50.78863 -138.47016 -456.4789 0 119300 -456.479 -456.479 2.0852468 3.7021866 9.3480673 -6.7945135 -456.479 0 119400 -456.47901 -456.47901 1.3668426 1.4520243 2.960183 -0.31167956 -456.47901 0 119500 -456.47901 -456.47901 0.0041144381 0.011190071 -0.029847329 0.031000573 -456.47901 0 119600 -456.47901 -456.47901 0.003615603 0.016323229 -0.013653502 0.0081770825 -456.47901 0 119700 -456.47901 -456.47901 1.8857941e-05 3.8485882e-05 7.8336341e-05 -6.02484e-05 -456.47901 0 119800 -456.47901 -456.47901 1.5170063e-07 1.1633058e-07 1.7029062e-07 1.6848068e-07 -456.47901 0 119830 -456.47901 -456.47901 -1.6870459e-08 1.0799601e-07 -1.5594361e-07 -2.6637696e-09 -456.47901 0 Loop time of 7.53744 on 1 procs for 703 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 = -456.471850362 -456.47900704 -456.47900704 Force two-norm initial, final = 1.51266 1.67478e-10 Force max component initial, final = 1.37548 1.27552e-10 Final line search alpha, max atom move = 1 1.27552e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2434 | 6.2434 | 6.2434 | 0.0 | 82.83 Neigh | 0.44613 | 0.44613 | 0.44613 | 0.0 | 5.92 Comm | 0.25999 | 0.25999 | 0.25999 | 0.0 | 3.45 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0014091 | 0.0014091 | 0.0014091 | 0.0 | 0.02 Other | | 0.5862 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 Neighbor list builds = 95 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119830 -456.27611 -456.27611 447.81071 -224.29014 -423.74411 1991.4664 -456.27611 0 119900 -456.28508 -456.28508 -3.3965788 -20.831205 49.712331 -39.070862 -456.28508 0 120000 -456.28533 -456.28533 -6.7067393 -11.225903 -4.8139693 -4.0803454 -456.28533 0 120100 -456.28533 -456.28533 0.60986139 0.86626246 0.41656294 0.54675876 -456.28533 0 120200 -456.28533 -456.28533 -0.071822611 -0.11685685 0.10717167 -0.20578265 -456.28533 0 120300 -456.28533 -456.28533 -0.063272484 0.013089383 -0.20997545 0.0070686123 -456.28533 0 120400 -456.28533 -456.28533 -0.00062198362 -0.00485434 -0.0010918835 0.0040802727 -456.28533 0 120500 -456.28533 -456.28533 -1.1895156e-05 2.7971783e-05 -0.00011037523 4.6717979e-05 -456.28533 0 120567 -456.28533 -456.28533 9.420032e-06 1.4041089e-05 8.8250927e-06 5.3939145e-06 -456.28533 0 Loop time of 7.95873 on 1 procs for 737 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 = -456.276112344 -456.285334782 -456.285334782 Force two-norm initial, final = 1.76273 1.87475e-08 Force max component initial, final = 1.62865 1.14885e-08 Final line search alpha, max atom move = 1 1.14885e-08 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.106 | 6.106 | 6.106 | 0.0 | 76.72 Neigh | 0.41218 | 0.41218 | 0.41218 | 0.0 | 5.18 Comm | 0.3638 | 0.3638 | 0.3638 | 0.0 | 4.57 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.022151 | 0.022151 | 0.022151 | 0.0 | 0.28 Other | | 1.054 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 216.828 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120567 -456.06613 -456.06613 516.85271 -312.92881 -390.79119 2254.2781 -456.06613 0 120600 -456.07592 -456.07592 -99.881346 -198.77322 -2.6657088 -98.205112 -456.07592 0 120700 -456.07678 -456.07678 -26.403852 -44.545547 -25.622825 -9.0431847 -456.07678 0 120800 -456.07679 -456.07679 1.0440967 6.298157 0.84084471 -4.0067117 -456.07679 0 120900 -456.07679 -456.07679 -0.019343598 -0.32263103 -0.1044283 0.36902853 -456.07679 0 121000 -456.07679 -456.07679 0.0034198258 0.0076443405 0.00017875105 0.0024363859 -456.07679 0 121100 -456.07679 -456.07679 0.00022639862 0.00019799758 0.00033173989 0.00014945838 -456.07679 0 121200 -456.07679 -456.07679 1.7352539e-07 1.9569979e-07 1.1300235e-07 2.1187403e-07 -456.07679 0 121300 -456.07679 -456.07679 3.808846e-08 1.135398e-07 -1.5862556e-08 1.6588139e-08 -456.07679 0 121364 -456.07679 -456.07679 -3.7066435e-09 -1.4047871e-09 -6.7941497e-10 -9.0357284e-09 -456.07679 0 Loop time of 8.49847 on 1 procs for 797 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 = -456.06613021 -456.076790533 -456.076790533 Force two-norm initial, final = 1.98212 9.97204e-12 Force max component initial, final = 1.84418 7.39035e-12 Final line search alpha, max atom move = 1 7.39035e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9731 | 6.9731 | 6.9731 | 0.0 | 82.05 Neigh | 0.5168 | 0.5168 | 0.5168 | 0.0 | 6.08 Comm | 0.30567 | 0.30567 | 0.30567 | 0.0 | 3.60 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.021987 | 0.021987 | 0.021987 | 0.0 | 0.26 Other | | 0.6806 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121364 -455.85296 -455.85296 531.045 -441.80017 -307.51511 2342.4503 -455.85296 0 121400 -455.86333 -455.86333 134.9743 5.790258 304.34501 94.787627 -455.86333 0 121500 -455.86413 -455.86413 -9.6212257 -3.5791118 -15.864595 -9.4199698 -455.86413 0 121600 -455.86414 -455.86414 0.36684788 -0.051579516 2.1928822 -1.040759 -455.86414 0 121700 -455.86414 -455.86414 -0.14336864 0.11472774 -0.23200494 -0.31282872 -455.86414 0 121800 -455.86414 -455.86414 -0.007598253 0.044912199 -0.026550552 -0.041156406 -455.86414 0 121900 -455.86414 -455.86414 -0.0033901024 0.017238639 0.0032058692 -0.030614815 -455.86414 0 122000 -455.86414 -455.86414 -0.00072349594 0.0094806971 -0.0049592715 -0.0066919134 -455.86414 0 122047 -455.86414 -455.86414 0.00011729034 -0.00074961927 1.5229917e-05 0.0010862604 -455.86414 0 Loop time of 7.15525 on 1 procs for 683 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 = -455.852958933 -455.864136116 -455.864136116 Force two-norm initial, final = 2.06137 1.60715e-06 Force max component initial, final = 1.91693 8.88777e-07 Final line search alpha, max atom move = 1 8.88777e-07 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0327 | 6.0327 | 6.0327 | 0.0 | 84.31 Neigh | 0.3173 | 0.3173 | 0.3173 | 0.0 | 4.43 Comm | 0.21182 | 0.21182 | 0.21182 | 0.0 | 2.96 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.0013938 | 0.0013938 | 0.0013938 | 0.0 | 0.02 Other | | 0.5918 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122047 -455.64695 -455.64695 522.10473 -581.47327 -170.41353 2318.201 -455.64695 0 122100 -455.65754 -455.65754 -35.022734 -18.90096 -37.051241 -49.116003 -455.65754 0 122200 -455.65782 -455.65782 -0.19146703 0.12082104 -1.184373 0.48915084 -455.65782 0 122300 -455.65782 -455.65782 -0.51601368 -0.48594291 1.5717788 -2.6338769 -455.65782 0 122400 -455.65782 -455.65782 -0.26892599 -3.2616792 1.0498086 1.4050926 -455.65782 0 122500 -455.65782 -455.65782 -0.18243647 0.035600497 -0.18594999 -0.39695993 -455.65782 0 122600 -455.65782 -455.65782 -0.0033580016 -0.0031875353 -0.002746963 -0.0041395064 -455.65782 0 122700 -455.65782 -455.65782 -6.875045e-05 -0.00010639302 -6.3591687e-05 -3.6266646e-05 -455.65782 0 122769 -455.65782 -455.65782 -9.074787e-06 -8.7472179e-06 -1.8076835e-05 -4.0030841e-07 -455.65782 0 Loop time of 7.67413 on 1 procs for 722 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 = -455.646950007 -455.657819726 -455.657819726 Force two-norm initial, final = 2.05215 1.6493e-08 Force max component initial, final = 1.89781 1.48032e-08 Final line search alpha, max atom move = 1 1.48032e-08 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.365 | 6.365 | 6.365 | 0.0 | 82.94 Neigh | 0.45333 | 0.45333 | 0.45333 | 0.0 | 5.91 Comm | 0.22078 | 0.22078 | 0.22078 | 0.0 | 2.88 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.001472 | 0.001472 | 0.001472 | 0.0 | 0.02 Other | | 0.6333 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 81 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122769 -455.45715 -455.45715 553.63169 -490.20008 -66.253425 2217.3486 -455.45715 0 122800 -455.46657 -455.46657 -0.60991124 117.82414 -32.311685 -87.34219 -455.46657 0 122900 -455.46729 -455.46729 3.8016932 -2.785619 0.16771944 14.022979 -455.46729 0 123000 -455.4673 -455.4673 8.4687601 18.152947 -1.0904467 8.3437802 -455.4673 0 123100 -455.4673 -455.4673 0.77193439 1.1322948 0.45245535 0.73105299 -455.4673 0 123200 -455.4673 -455.4673 -0.0024615779 -0.085191851 -0.2628938 0.34070092 -455.4673 0 123300 -455.4673 -455.4673 -0.011235448 -0.015725771 -0.0043884524 -0.013592121 -455.4673 0 123400 -455.4673 -455.4673 -8.3792897e-05 0.00034537729 0.00030624878 -0.00090300477 -455.4673 0 123500 -455.4673 -455.4673 0.00015818271 6.5958614e-05 0.00024587582 0.0001627137 -455.4673 0 123600 -455.4673 -455.4673 3.3305078e-08 1.3466066e-07 -2.9417356e-08 -5.3280683e-09 -455.4673 0 123700 -455.4673 -455.4673 -2.4569918e-09 -4.1505716e-09 -2.7397219e-09 -4.8068195e-10 -455.4673 0 123739 -455.4673 -455.4673 -1.0765643e-09 -2.8299817e-09 3.8643917e-10 -7.8615044e-10 -455.4673 0 Loop time of 10.0831 on 1 procs for 970 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 = -455.457145924 -455.467302569 -455.467302569 Force two-norm initial, final = 1.94595 3.27729e-12 Force max component initial, final = 1.81598 2.31921e-12 Final line search alpha, max atom move = 1 2.31921e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3556 | 8.3556 | 8.3556 | 0.0 | 82.87 Neigh | 0.39191 | 0.39191 | 0.39191 | 0.0 | 3.89 Comm | 0.37516 | 0.37516 | 0.37516 | 0.0 | 3.72 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.0019367 | 0.0019367 | 0.0019367 | 0.0 | 0.02 Other | | 0.9581 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123739 -455.2909 -455.2909 472.30873 -384.91219 -139.80333 1941.6417 -455.2909 0 123800 -455.2986 -455.2986 -182.48238 -84.451271 32.476809 -495.47268 -455.2986 0 123900 -455.29878 -455.29878 5.2236024 -4.9903654 7.7860717 12.875101 -455.29878 0 124000 -455.29879 -455.29879 -1.6282074 -2.2593352 5.3172687 -7.9425558 -455.29879 0 124100 -455.29879 -455.29879 0.068146938 0.20407754 1.2175981 -1.2172348 -455.29879 0 124200 -455.29879 -455.29879 0.17073317 -0.14186713 0.14715487 0.50691179 -455.29879 0 124300 -455.29879 -455.29879 0.060741276 0.14102022 0.27931046 -0.23810685 -455.29879 0 124400 -455.29879 -455.29879 -0.033286219 -0.049522413 -0.1024439 0.052107658 -455.29879 0 124440 -455.29879 -455.29879 -0.028674596 -0.051516896 -0.027328763 -0.0071781289 -455.29879 0 Loop time of 7.41618 on 1 procs for 701 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 = -455.290896007 -455.298792313 -455.298792313 Force two-norm initial, final = 1.70325 5.99457e-05 Force max component initial, final = 1.59089 4.22313e-05 Final line search alpha, max atom move = 1 4.22313e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0981 | 6.0981 | 6.0981 | 0.0 | 82.23 Neigh | 0.45377 | 0.45377 | 0.45377 | 0.0 | 6.12 Comm | 0.14601 | 0.14601 | 0.14601 | 0.0 | 1.97 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.00 Modify | 0.021958 | 0.021958 | 0.021958 | 0.0 | 0.30 Other | | 0.696 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124440 -455.14884 -455.14884 386.04621 -527.10581 -54.706257 1739.9507 -455.14884 0 124500 -455.15468 -455.15468 54.841291 44.822876 52.692413 67.008584 -455.15468 0 124600 -455.15488 -455.15488 0.48181453 5.5010804 -0.36140658 -3.6942302 -455.15488 0 124700 -455.15488 -455.15488 -3.190508 -2.2328503 -2.7217755 -4.6168982 -455.15488 0 124800 -455.15488 -455.15488 -0.020789672 -0.011925607 -0.015603124 -0.034840284 -455.15488 0 124900 -455.15488 -455.15488 5.9250589e-05 0.0023048758 -0.001478877 -0.00064824703 -455.15488 0 125000 -455.15488 -455.15488 8.9310584e-06 1.5725913e-05 -8.2545981e-07 1.1892722e-05 -455.15488 0 125100 -455.15488 -455.15488 -3.3690757e-08 1.1614674e-07 -2.5914513e-07 4.1926116e-08 -455.15488 0 125121 -455.15488 -455.15488 2.4275416e-08 5.7316225e-08 6.2780085e-08 -4.7270063e-08 -455.15488 0 Loop time of 7.05535 on 1 procs for 681 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 = -455.148835815 -455.154883808 -455.154883808 Force two-norm initial, final = 1.55278 8.4615e-11 Force max component initial, final = 1.42616 5.14729e-11 Final line search alpha, max atom move = 1 5.14729e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.786 | 5.786 | 5.786 | 0.0 | 82.01 Neigh | 0.26574 | 0.26574 | 0.26574 | 0.0 | 3.77 Comm | 0.354 | 0.354 | 0.354 | 0.0 | 5.02 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.0013595 | 0.0013595 | 0.0013595 | 0.0 | 0.02 Other | | 0.648 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 59 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125121 -455.03401 -455.03401 324.97855 -435.91315 -27.994886 1438.8437 -455.03401 0 125200 -455.03804 -455.03804 -46.563653 32.519769 3.6307739 -175.8415 -455.03804 0 125300 -455.0381 -455.0381 2.073295 -2.4404648 0.73729167 7.9230581 -455.0381 0 125400 -455.0381 -455.0381 -0.064570514 0.023873842 -0.0063300632 -0.21125532 -455.0381 0 125500 -455.0381 -455.0381 -0.021483268 -0.16530929 -0.016000557 0.11686005 -455.0381 0 125554 -455.0381 -455.0381 -0.055110397 -0.14499516 -0.053177339 0.03284131 -455.0381 0 Loop time of 4.77736 on 1 procs for 433 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 = -455.034006136 -455.038104389 -455.038104389 Force two-norm initial, final = 1.28316 0.000131217 Force max component initial, final = 1.17977 0.000118936 Final line search alpha, max atom move = 1 0.000118936 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8531 | 3.8531 | 3.8531 | 0.0 | 80.65 Neigh | 0.43777 | 0.43777 | 0.43777 | 0.0 | 9.16 Comm | 0.14765 | 0.14765 | 0.14765 | 0.0 | 3.09 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.02 Other | | 0.3378 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125554 -454.94695 -454.94695 198.42801 -374.49873 -64.145831 1033.9286 -454.94695 0 125600 -454.94896 -454.94896 -9.5191649 -22.596812 -5.4679828 -0.49269989 -454.94896 0 125700 -454.94903 -454.94903 -0.30065689 -0.42777118 -0.68977692 0.21557742 -454.94903 0 125800 -454.94903 -454.94903 -0.083394597 -0.004142022 -0.31799453 0.071952762 -454.94903 0 125900 -454.94903 -454.94903 -0.0038980209 -0.0047469767 -0.0025517659 -0.0043953199 -454.94903 0 125905 -454.94903 -454.94903 -0.0011276632 -0.00023550297 -0.0020643906 -0.0010830961 -454.94903 0 Loop time of 3.84972 on 1 procs for 351 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 = -454.946954892 -454.9490287 -454.9490287 Force two-norm initial, final = 0.941764 3.7069e-06 Force max component initial, final = 0.848 1.69336e-06 Final line search alpha, max atom move = 1 1.69336e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1401 | 3.1401 | 3.1401 | 0.0 | 81.57 Neigh | 0.35931 | 0.35931 | 0.35931 | 0.0 | 9.33 Comm | 0.022757 | 0.022757 | 0.022757 | 0.0 | 0.59 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.017641 | 0.017641 | 0.017641 | 0.0 | 0.46 Other | | 0.3098 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125905 -454.88726 -454.88726 135.27645 -255.60063 -43.782823 705.21282 -454.88726 0 126000 -454.88823 -454.88823 -13.754255 -17.514169 -37.541651 13.793055 -454.88823 0 126100 -454.88823 -454.88823 0.91499417 -0.67873111 1.9658054 1.4579083 -454.88823 0 126200 -454.88823 -454.88823 -0.40291326 -1.2611842 0.6294501 -0.57700565 -454.88823 0 126300 -454.88823 -454.88823 -0.0072384697 0.026548932 -0.02201443 -0.026249911 -454.88823 0 126400 -454.88823 -454.88823 -0.0019477874 0.013748735 -0.0021061127 -0.017485984 -454.88823 0 126500 -454.88823 -454.88823 -6.118275e-05 7.973572e-05 -2.6237448e-05 -0.00023704652 -454.88823 0 126600 -454.88823 -454.88823 -7.8023589e-06 -2.0502685e-05 -2.4552142e-06 -4.4917778e-07 -454.88823 0 126700 -454.88823 -454.88823 -1.8267985e-08 -4.5897882e-08 1.9391699e-08 -2.829777e-08 -454.88823 0 126782 -454.88823 -454.88823 2.9247906e-09 2.34329e-09 5.6734357e-09 7.576462e-10 -454.88823 0 Loop time of 8.85729 on 1 procs for 877 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 = -454.887262793 -454.888234963 -454.888234963 Force two-norm initial, final = 0.642498 5.79287e-12 Force max component initial, final = 0.578486 4.65431e-12 Final line search alpha, max atom move = 1 4.65431e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5518 | 7.5518 | 7.5518 | 0.0 | 85.26 Neigh | 0.15878 | 0.15878 | 0.15878 | 0.0 | 1.79 Comm | 0.15404 | 0.15404 | 0.15404 | 0.0 | 1.74 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0017662 | 0.0017662 | 0.0017662 | 0.0 | 0.02 Other | | 0.9906 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24953 ave 24953 max 24953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24953 Ave neighs/atom = 215.112 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126782 -454.85629 -454.85629 70.240927 -129.38528 -26.289343 366.3974 -454.85629 0 126800 -454.85653 -454.85653 23.031443 24.415332 11.563613 33.115384 -454.85653 0 126900 -454.85657 -454.85657 2.4753124 5.47574 1.8465945 0.10360254 -454.85657 0 127000 -454.85657 -454.85657 0.24698157 -0.74392152 2.0433947 -0.55852851 -454.85657 0 127100 -454.85657 -454.85657 0.18809655 1.2751575 -0.050328262 -0.66053961 -454.85657 0 127200 -454.85657 -454.85657 0.056030834 0.028107817 0.040542095 0.099442591 -454.85657 0 127300 -454.85657 -454.85657 0.014123184 0.011702274 0.033314873 -0.0026475964 -454.85657 0 127400 -454.85657 -454.85657 3.7134375e-05 4.1339823e-05 4.2520306e-05 2.7542995e-05 -454.85657 0 127500 -454.85657 -454.85657 7.3138062e-06 7.2887238e-06 7.3459183e-06 7.3067764e-06 -454.85657 0 127600 -454.85657 -454.85657 -1.9459178e-09 -7.5764551e-09 1.0841273e-08 -9.1025715e-09 -454.85657 0 127646 -454.85657 -454.85657 7.4300376e-09 1.091555e-08 7.2021907e-09 4.1723724e-09 -454.85657 0 Loop time of 8.71757 on 1 procs for 864 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 = -454.856291814 -454.856567072 -454.856567072 Force two-norm initial, final = 0.333676 1.3103e-11 Force max component initial, final = 0.300589 8.95579e-12 Final line search alpha, max atom move = 1 8.95579e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4672 | 7.4672 | 7.4672 | 0.0 | 85.66 Neigh | 0.17041 | 0.17041 | 0.17041 | 0.0 | 1.95 Comm | 0.35623 | 0.35623 | 0.35623 | 0.0 | 4.09 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.0016966 | 0.0016966 | 0.0016966 | 0.0 | 0.02 Other | | 0.7217 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24961 ave 24961 max 24961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24961 Ave neighs/atom = 215.181 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127646 -454.8544 -454.8544 4.7730564 -0.35045471 -10.292694 24.962318 -454.8544 0 127700 -454.85442 -454.85442 -1.0983028 -0.76370071 -4.3486271 1.8174195 -454.85442 0 127800 -454.85442 -454.85442 -0.070005539 -0.49870825 0.21094759 0.077744049 -454.85442 0 127900 -454.85442 -454.85442 -0.40563103 -0.77057121 0.12844897 -0.57477087 -454.85442 0 128000 -454.85442 -454.85442 -0.013505029 -0.0024597738 -0.020240907 -0.017814408 -454.85442 0 128100 -454.85442 -454.85442 0.00042490093 0.0026543914 -0.00052731173 -0.00085237693 -454.85442 0 128200 -454.85442 -454.85442 0.00047634744 0.00054921128 0.0004093979 0.00047043313 -454.85442 0 128296 -454.85442 -454.85442 4.2716207e-06 -3.2987637e-05 5.1058814e-05 -5.2563148e-06 -454.85442 0 Loop time of 6.41063 on 1 procs for 650 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 = -454.854402201 -454.854420315 -454.854420315 Force two-norm initial, final = 0.0331844 5.05664e-08 Force max component initial, final = 0.02048 4.18908e-08 Final line search alpha, max atom move = 1 4.18908e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6411 | 5.6411 | 5.6411 | 0.0 | 88.00 Neigh | 0.04346 | 0.04346 | 0.04346 | 0.0 | 0.68 Comm | 0.10785 | 0.10785 | 0.10785 | 0.0 | 1.68 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.021759 | 0.021759 | 0.021759 | 0.0 | 0.34 Other | | 0.5962 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128296 -454.8816 -454.8816 -59.907241 127.31212 5.4516594 -312.4855 -454.8816 0 128300 -454.88173 -454.88173 168.98657 195.45965 195.3195 116.18055 -454.88173 0 128400 -454.88181 -454.88181 10.530594 5.9004698 27.177672 -1.4863593 -454.88181 0 128500 -454.88181 -454.88181 -0.29187302 -0.87289709 0.80442225 -0.80714421 -454.88181 0 128600 -454.88181 -454.88181 -0.19533929 -0.48105578 0.19125441 -0.2962165 -454.88181 0 128700 -454.88181 -454.88181 -0.085566145 -0.020057785 -0.08746943 -0.14917122 -454.88181 0 128800 -454.88181 -454.88181 -0.029450008 0.04139853 -0.037492693 -0.092255861 -454.88181 0 128900 -454.88181 -454.88181 -0.0087296417 -0.019076324 -0.0014978709 -0.0056147304 -454.88181 0 129000 -454.88181 -454.88181 -0.00081457716 0.0060827683 -0.009193856 0.00066735613 -454.88181 0 129090 -454.88181 -454.88181 -4.5796068e-08 5.7375978e-07 -2.8762136e-07 -4.2352663e-07 -454.88181 0 Loop time of 8.02759 on 1 procs for 794 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 = -454.881599839 -454.881808066 -454.881808066 Force two-norm initial, final = 0.288946 7.01499e-10 Force max component initial, final = 0.256375 4.70696e-10 Final line search alpha, max atom move = 1 4.70696e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8081 | 6.8081 | 6.8081 | 0.0 | 84.81 Neigh | 0.25225 | 0.25225 | 0.25225 | 0.0 | 3.14 Comm | 0.26806 | 0.26806 | 0.26806 | 0.0 | 3.34 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.00 Modify | 0.043524 | 0.043524 | 0.043524 | 0.0 | 0.54 Other | | 0.6553 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129090 -454.93754 -454.93754 -122.64198 249.60494 22.157107 -639.68797 -454.93754 0 129100 -454.93814 -454.93814 57.99247 127.31715 -166.82333 213.48358 -454.93814 0 129200 -454.93836 -454.93836 -1.7516698 -1.2006353 -2.1737148 -1.8806592 -454.93836 0 129300 -454.93837 -454.93837 -0.47786192 -0.90030877 -0.88618434 0.35290735 -454.93837 0 129400 -454.93837 -454.93837 0.27594211 0.49247976 0.34519198 -0.0098454185 -454.93837 0 129500 -454.93837 -454.93837 0.015449418 0.011909483 0.018922597 0.015516174 -454.93837 0 129600 -454.93837 -454.93837 8.5218602e-05 -0.00023442102 0.00035431746 0.00013575936 -454.93837 0 129700 -454.93837 -454.93837 9.8984599e-05 0.00010971117 9.9106811e-05 8.8135817e-05 -454.93837 0 129800 -454.93837 -454.93837 1.8900631e-08 2.8366888e-08 -6.8642023e-09 3.5199208e-08 -454.93837 0 129878 -454.93837 -454.93837 -5.0882963e-08 -1.613574e-07 4.238279e-08 -3.3674279e-08 -454.93837 0 Loop time of 8.01751 on 1 procs for 788 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 = -454.937536951 -454.938365688 -454.938365688 Force two-norm initial, final = 0.587047 1.41141e-10 Force max component initial, final = 0.524799 1.32355e-10 Final line search alpha, max atom move = 1 1.32355e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7369 | 6.7369 | 6.7369 | 0.0 | 84.03 Neigh | 0.35956 | 0.35956 | 0.35956 | 0.0 | 4.48 Comm | 0.27848 | 0.27848 | 0.27848 | 0.0 | 3.47 Output | 0.016657 | 0.016657 | 0.016657 | 0.0 | 0.21 Modify | 0.022041 | 0.022041 | 0.022041 | 0.0 | 0.27 Other | | 0.6039 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129878 -455.02145 -455.02145 -182.2196 362.47374 41.0642 -950.19675 -455.02145 0 129900 -455.02302 -455.02302 16.738438 155.42859 -64.076177 -41.137098 -455.02302 0 130000 -455.02328 -455.02328 2.9954424 -0.86634833 -15.100406 24.953081 -455.02328 0 130100 -455.02329 -455.02329 4.0462413 7.5392376 3.3787271 1.2207594 -455.02329 0 130200 -455.02329 -455.02329 -0.015085148 0.48877681 -0.10988554 -0.42414672 -455.02329 0 130300 -455.02329 -455.02329 0.31363871 0.21484188 0.12428496 0.60178928 -455.02329 0 130400 -455.02329 -455.02329 0.0010980608 0.0014395857 0.0013085115 0.00054608503 -455.02329 0 130500 -455.02329 -455.02329 0.00026451042 0.00070948617 0.0013266643 -0.0012426192 -455.02329 0 130600 -455.02329 -455.02329 -2.8624696e-05 -7.4474819e-05 -4.891683e-05 3.7517561e-05 -455.02329 0 130700 -455.02329 -455.02329 -4.8706702e-08 -3.0065934e-07 1.6743147e-07 -1.2892234e-08 -455.02329 0 130723 -455.02329 -455.02329 2.2519325e-08 -3.2744366e-09 2.1842014e-08 4.8990398e-08 -455.02329 0 Loop time of 8.74959 on 1 procs for 845 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 = -455.02145411 -455.023291783 -455.023291783 Force two-norm initial, final = 0.869657 4.52675e-11 Force max component initial, final = 0.779462 4.019e-11 Final line search alpha, max atom move = 1 4.019e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4577 | 7.4577 | 7.4577 | 0.0 | 85.24 Neigh | 0.38025 | 0.38025 | 0.38025 | 0.0 | 4.35 Comm | 0.16475 | 0.16475 | 0.16475 | 0.0 | 1.88 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Modify | 0.018083 | 0.018083 | 0.018083 | 0.0 | 0.21 Other | | 0.7284 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130723 -455.13341 -455.13341 -367.80826 354.05413 57.552969 -1515.0319 -455.13341 0 130800 -455.13737 -455.13737 -90.426331 -122.18505 -147.20311 -1.8908364 -455.13737 0 130900 -455.13753 -455.13753 -4.1086391 -2.1552925 -12.892328 2.7217034 -455.13753 0 131000 -455.13754 -455.13754 -2.2317639 -4.7333448 1.8720319 -3.8339786 -455.13754 0 131100 -455.13754 -455.13754 -0.53927854 -0.64864661 -0.73179349 -0.23739552 -455.13754 0 131200 -455.13754 -455.13754 -0.12330764 0.32819328 -0.68537504 -0.012741142 -455.13754 0 131300 -455.13754 -455.13754 -0.16182672 -0.29294582 -0.44139069 0.24885634 -455.13754 0 131400 -455.13754 -455.13754 -0.026476253 0.0086748003 -0.046575027 -0.041528534 -455.13754 0 131500 -455.13754 -455.13754 0.001156619 0.0018619051 0.00072988277 0.00087806929 -455.13754 0 131600 -455.13754 -455.13754 -2.5184186e-05 -3.9193522e-05 -1.2434997e-05 -2.392404e-05 -455.13754 0 131649 -455.13754 -455.13754 -1.5488848e-08 3.3832331e-07 -3.5194361e-07 -3.284624e-08 -455.13754 0 Loop time of 10.0307 on 1 procs for 926 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 = -455.133414176 -455.13754163 -455.13754163 Force two-norm initial, final = 1.31984 5.37282e-10 Force max component initial, final = 1.24262 2.88588e-10 Final line search alpha, max atom move = 1 2.88588e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0491 | 8.0491 | 8.0491 | 0.0 | 80.25 Neigh | 0.90779 | 0.90779 | 0.90779 | 0.0 | 9.05 Comm | 0.17992 | 0.17992 | 0.17992 | 0.0 | 1.79 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.0019007 | 0.0019007 | 0.0019007 | 0.0 | 0.02 Other | | 0.8916 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24970 ave 24970 max 24970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24970 Ave neighs/atom = 215.259 Neighbor list builds = 166 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131649 -455.27565 -455.27565 -493.60017 329.82827 75.062127 -1885.6909 -455.27565 0 131700 -455.28149 -455.28149 -33.326321 -83.413547 -5.2778705 -11.287547 -455.28149 0 131800 -455.2818 -455.2818 -0.55208888 -6.5424929 5.5859726 -0.6997463 -455.2818 0 131900 -455.28181 -455.28181 -0.62788185 0.62109551 0.64276956 -3.1475106 -455.28181 0 132000 -455.28181 -455.28181 0.20703725 0.34436802 0.079310529 0.19743319 -455.28181 0 132096 -455.28181 -455.28181 -0.014053312 -0.010524811 -0.026562441 -0.0050726829 -455.28181 0 Loop time of 4.91411 on 1 procs for 447 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 = -455.275649993 -455.281807393 -455.281807393 Force two-norm initial, final = 1.62339 5.33081e-05 Force max component initial, final = 1.54618 2.17726e-05 Final line search alpha, max atom move = 1 2.17726e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9731 | 3.9731 | 3.9731 | 0.0 | 80.85 Neigh | 0.5095 | 0.5095 | 0.5095 | 0.0 | 10.37 Comm | 0.12899 | 0.12899 | 0.12899 | 0.0 | 2.62 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.02 Other | | 0.3015 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24974 ave 24974 max 24974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24974 Ave neighs/atom = 215.293 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132096 -455.4455 -455.4455 -518.11285 240.18589 104.04948 -1898.5739 -455.4455 0 132100 -455.45006 -455.45006 -295.76004 -167.42536 182.3871 -902.24184 -455.45006 0 132200 -455.45265 -455.45265 75.804429 80.607898 111.15078 35.654606 -455.45265 0 132300 -455.4527 -455.4527 -2.4214876 -10.903324 5.5794037 -1.9405424 -455.4527 0 132400 -455.4527 -455.4527 0.7509234 -2.9517819 3.388749 1.8158031 -455.4527 0 132500 -455.4527 -455.4527 -0.73076288 -0.81903295 -0.53232596 -0.84092973 -455.4527 0 132600 -455.4527 -455.4527 0.03733023 -0.1044975 -0.20562659 0.42211478 -455.4527 0 132700 -455.4527 -455.4527 0.028199144 0.041502055 -0.011577586 0.054672964 -455.4527 0 132800 -455.4527 -455.4527 -0.00018464634 -0.01984176 0.012032624 0.0072551963 -455.4527 0 132900 -455.4527 -455.4527 6.1904265e-06 3.2427747e-06 9.7824449e-06 5.54606e-06 -455.4527 0 132985 -455.4527 -455.4527 -3.9613347e-08 -4.8224572e-08 -3.2338494e-08 -3.8276976e-08 -455.4527 0 Loop time of 9.31183 on 1 procs for 889 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 = -455.445501162 -455.452703852 -455.452703852 Force two-norm initial, final = 1.63929 1.16963e-10 Force max component initial, final = 1.55616 3.95089e-11 Final line search alpha, max atom move = 1 3.95089e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6291 | 7.6291 | 7.6291 | 0.0 | 81.93 Neigh | 0.57165 | 0.57165 | 0.57165 | 0.0 | 6.14 Comm | 0.34961 | 0.34961 | 0.34961 | 0.0 | 3.75 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.002291 | 0.002291 | 0.002291 | 0.0 | 0.02 Other | | 0.7588 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24982 ave 24982 max 24982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24982 Ave neighs/atom = 215.362 Neighbor list builds = 109 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132985 -455.63718 -455.63718 -467.61513 472.54589 105.95557 -1981.3468 -455.63718 0 133000 -455.6442 -455.6442 78.973141 -296.91968 7.3405604 526.49854 -455.6442 0 133100 -455.64558 -455.64558 2.9300126 5.9615342 -3.1670074 5.9955109 -455.64558 0 133200 -455.64559 -455.64559 0.70860942 -0.44741545 1.5784854 0.99475832 -455.64559 0 133300 -455.6456 -455.6456 -0.13280638 -0.13533064 -0.2036361 -0.059452413 -455.6456 0 133400 -455.6456 -455.6456 0.0092228892 0.032299613 0.049972934 -0.054603879 -455.6456 0 133500 -455.6456 -455.6456 0.00051006518 0.00095404317 0.00089901574 -0.00032286338 -455.6456 0 133600 -455.6456 -455.6456 3.5988412e-05 -1.0967385e-05 8.5929607e-05 3.3003014e-05 -455.6456 0 133619 -455.6456 -455.6456 -2.4565662e-05 -2.3389133e-05 -2.5982447e-05 -2.4325405e-05 -455.6456 0 Loop time of 6.67631 on 1 procs for 634 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 = -455.637182814 -455.645595929 -455.645595929 Force two-norm initial, final = 1.74751 3.60262e-08 Force max component initial, final = 1.6234 2.12824e-08 Final line search alpha, max atom move = 1 2.12824e-08 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4547 | 5.4547 | 5.4547 | 0.0 | 81.70 Neigh | 0.38134 | 0.38134 | 0.38134 | 0.0 | 5.71 Comm | 0.31171 | 0.31171 | 0.31171 | 0.0 | 4.67 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.001291 | 0.001291 | 0.001291 | 0.0 | 0.02 Other | | 0.527 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133619 -455.8439 -455.8439 -462.72217 533.07203 155.92705 -2077.1656 -455.8439 0 133700 -455.85324 -455.85324 77.087485 0.2266894 189.30231 41.733454 -455.85324 0 133800 -455.85344 -455.85344 3.1620018 4.121112 2.91581 2.4490834 -455.85344 0 133900 -455.85344 -455.85344 0.92797031 3.9851906 -2.003768 0.80248828 -455.85344 0 134000 -455.85344 -455.85344 -0.0056481782 -2.7570585 4.2363532 -1.4962392 -455.85344 0 134100 -455.85344 -455.85344 0.016323556 -0.051399882 -0.015090723 0.11546127 -455.85344 0 134200 -455.85344 -455.85344 0.0076772863 0.0087355416 0.022286163 -0.0079898452 -455.85344 0 134300 -455.85344 -455.85344 -0.0042793799 -0.0054040634 -0.0030546519 -0.0043794245 -455.85344 0 134391 -455.85344 -455.85344 4.0536113e-08 -6.2975124e-08 -1.7768506e-07 3.6226853e-07 -455.85344 0 Loop time of 8.08962 on 1 procs for 772 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 = -455.843898978 -455.853439683 -455.853439683 Force two-norm initial, final = 1.84247 3.4328e-09 Force max component initial, final = 1.70132 7.96266e-10 Final line search alpha, max atom move = 1 7.96266e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4147 | 6.4147 | 6.4147 | 0.0 | 79.30 Neigh | 0.38645 | 0.38645 | 0.38645 | 0.0 | 4.78 Comm | 0.3917 | 0.3917 | 0.3917 | 0.0 | 4.84 Output | 0.016634 | 0.016634 | 0.016634 | 0.0 | 0.21 Modify | 0.0017786 | 0.0017786 | 0.0017786 | 0.0 | 0.02 Other | | 0.8783 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134391 -456.05714 -456.05714 -437.50297 507.61009 270.92913 -2091.0481 -456.05714 0 134400 -456.06423 -456.06423 -838.26476 -456.28951 -830.84782 -1227.657 -456.06423 0 134500 -456.06706 -456.06706 0.50050879 1.753674 4.7352682 -4.9874158 -456.06706 0 134600 -456.06712 -456.06712 -1.1564816 2.5329429 -2.9632915 -3.0390961 -456.06712 0 134700 -456.06713 -456.06713 0.5155803 -0.86127209 1.1741484 1.2338646 -456.06713 0 134800 -456.06713 -456.06713 0.43738108 0.7456862 1.0601024 -0.49364531 -456.06713 0 134900 -456.06713 -456.06713 0.18398858 -0.083734178 0.44250635 0.19319358 -456.06713 0 135000 -456.06713 -456.06713 0.28828751 0.22440465 0.26286231 0.37759555 -456.06713 0 135100 -456.06713 -456.06713 0.018541464 0.18181459 -0.17779624 0.051606046 -456.06713 0 135191 -456.06713 -456.06713 -0.0009783064 0.0072210431 0.023932165 -0.034088128 -456.06713 0 Loop time of 8.29678 on 1 procs for 800 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 = -456.057142437 -456.067126183 -456.067126183 Force two-norm initial, final = 1.85949 3.46874e-05 Force max component initial, final = 1.71211 2.79167e-05 Final line search alpha, max atom move = 1 2.79167e-05 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9413 | 6.9413 | 6.9413 | 0.0 | 83.66 Neigh | 0.498 | 0.498 | 0.498 | 0.0 | 6.00 Comm | 0.27751 | 0.27751 | 0.27751 | 0.0 | 3.34 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.001936 | 0.001936 | 0.001936 | 0.0 | 0.02 Other | | 0.5777 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135191 -456.26706 -456.26706 -423.81238 405.23601 345.67006 -2022.3432 -456.26706 0 135200 -456.27384 -456.27384 -584.973 -760.53173 -141.94721 -852.44006 -456.27384 0 135300 -456.27665 -456.27665 -18.027076 -25.00639 -32.764331 3.6894945 -456.27665 0 135400 -456.27669 -456.27669 -8.3810118 -2.1833839 0.30705243 -23.266704 -456.27669 0 135500 -456.2767 -456.2767 -0.086780422 0.28177522 -0.72291399 0.1807975 -456.2767 0 135600 -456.2767 -456.2767 -0.015571047 0.15461997 -0.10441823 -0.096914882 -456.2767 0 135700 -456.2767 -456.2767 0.00074417618 -0.0044856416 0.0030435451 0.0036746251 -456.2767 0 135743 -456.2767 -456.2767 -9.9582037e-05 -0.00023523015 -0.00088600856 0.0008224926 -456.2767 0 Loop time of 5.82203 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 = -456.267055408 -456.27669545 -456.27669545 Force two-norm initial, final = 1.79505 1.07114e-06 Force max component initial, final = 1.65534 7.24987e-07 Final line search alpha, max atom move = 1 7.24987e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6166 | 4.6166 | 4.6166 | 0.0 | 79.29 Neigh | 0.66366 | 0.66366 | 0.66366 | 0.0 | 11.40 Comm | 0.15527 | 0.15527 | 0.15527 | 0.0 | 2.67 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.02 Other | | 0.3851 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 Neighbor list builds = 128 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135743 -456.46247 -456.46247 -388.48333 256.49242 430.94759 -1852.89 -456.46247 0 135800 -456.4705 -456.4705 123.05956 62.328223 98.067128 208.78334 -456.4705 0 135900 -456.47083 -456.47083 -0.75084938 -6.6967796 -16.065979 20.510211 -456.47083 0 136000 -456.47084 -456.47084 0.195515 -0.13376605 0.0065538601 0.71375718 -456.47084 0 136100 -456.47084 -456.47084 2.1668805 1.9462159 3.747666 0.80675958 -456.47084 0 136200 -456.47084 -456.47084 0.55854025 0.87205253 0.36436527 0.43920296 -456.47084 0 136300 -456.47084 -456.47084 0.050378187 0.069948195 0.20820148 -0.12701512 -456.47084 0 136400 -456.47084 -456.47084 0.16188073 0.13647493 0.022650943 0.32651631 -456.47084 0 136500 -456.47084 -456.47084 -0.011603998 -0.011358302 -0.0056341074 -0.017819585 -456.47084 0 136600 -456.47084 -456.47084 -5.5723812e-05 -9.4404746e-05 -1.6757271e-05 -5.6009418e-05 -456.47084 0 136700 -456.47084 -456.47084 -1.7991045e-07 3.5786922e-07 2.9419759e-07 -1.1917982e-06 -456.47084 0 136788 -456.47084 -456.47084 4.2670738e-09 -1.3080934e-08 1.1848077e-08 1.4034079e-08 -456.47084 0 Loop time of 10.7518 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.462466211 -456.470839114 -456.470839114 Force two-norm initial, final = 1.64888 2.15449e-11 Force max component initial, final = 1.51619 1.14864e-11 Final line search alpha, max atom move = 1 1.14864e-11 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3832 | 8.3832 | 8.3832 | 0.0 | 77.97 Neigh | 0.95556 | 0.95556 | 0.95556 | 0.0 | 8.89 Comm | 0.44265 | 0.44265 | 0.44265 | 0.0 | 4.12 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0020301 | 0.0020301 | 0.0020301 | 0.0 | 0.02 Other | | 0.9681 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4786 ave 4786 max 4786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 Neighbor list builds = 202 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136788 -456.63226 -456.63226 -365.23137 42.226831 457.16731 -1595.0882 -456.63226 0 136800 -456.63714 -456.63714 -117.29348 32.830258 -221.04821 -163.66249 -456.63714 0 136900 -456.63862 -456.63862 -2.2827137 -2.8702605 -0.86141919 -3.1164615 -456.63862 0 137000 -456.63862 -456.63862 0.95679651 1.0044804 3.4163257 -1.5504165 -456.63862 0 137100 -456.63863 -456.63863 -0.69608991 -0.90382469 -2.3496891 1.1652441 -456.63863 0 137200 -456.63863 -456.63863 0.0061497999 -0.11454649 0.05134402 0.08165187 -456.63863 0 137266 -456.63863 -456.63863 0.016023881 -0.003367178 0.029464357 0.021974465 -456.63863 0 Loop time of 4.81218 on 1 procs for 478 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 = -456.632258204 -456.638625305 -456.638625305 Force two-norm initial, final = 1.42667 3.19715e-05 Force max component initial, final = 1.30488 2.4095e-05 Final line search alpha, max atom move = 1 2.4095e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8683 | 3.8683 | 3.8683 | 0.0 | 80.39 Neigh | 0.40965 | 0.40965 | 0.40965 | 0.0 | 8.51 Comm | 0.12323 | 0.12323 | 0.12323 | 0.0 | 2.56 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.02 Other | | 0.4099 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137266 -456.76651 -456.76651 -167.51356 16.713999 630.6456 -1149.9003 -456.76651 0 137300 -456.76982 -456.76982 21.3723 -54.021848 24.525736 93.613012 -456.76982 0 137400 -456.77017 -456.77017 9.4578166 6.8142111 15.708729 5.8505094 -456.77017 0 137500 -456.77019 -456.77019 -0.059314664 -0.58449013 0.073569954 0.33297618 -456.77019 0 137600 -456.77019 -456.77019 0.025582956 0.052566027 -0.039279141 0.063461982 -456.77019 0 137700 -456.77019 -456.77019 -0.00015791852 0.00026323538 -0.00068247079 -5.4520157e-05 -456.77019 0 137800 -456.77019 -456.77019 -2.1600642e-07 -2.9396272e-06 4.0587116e-06 -1.7671037e-06 -456.77019 0 137849 -456.77019 -456.77019 -1.1728097e-08 -1.4728981e-08 -8.3167946e-09 -1.2138516e-08 -456.77019 0 Loop time of 5.98296 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 = -456.766514803 -456.770185694 -456.770185694 Force two-norm initial, final = 1.12408 1.91687e-11 Force max component initial, final = 0.940473 1.20449e-11 Final line search alpha, max atom move = 1 1.20449e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8408 | 4.8408 | 4.8408 | 0.0 | 80.91 Neigh | 0.49361 | 0.49361 | 0.49361 | 0.0 | 8.25 Comm | 0.17966 | 0.17966 | 0.17966 | 0.0 | 3.00 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.02 Other | | 0.4674 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 104 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137849 -456.85859 -456.85859 -24.424428 -114.28236 713.80562 -672.79655 -456.85859 0 137900 -456.86005 -456.86005 7.4163101 6.6942507 0.11449569 15.440184 -456.86005 0 138000 -456.8601 -456.8601 4.3781487 3.1554255 6.7221923 3.2568284 -456.8601 0 138100 -456.8601 -456.8601 0.0065264364 -0.088371198 0.068584911 0.039365596 -456.8601 0 138200 -456.8601 -456.8601 -0.0013372039 -0.0027763432 -0.00077155846 -0.00046370991 -456.8601 0 138300 -456.8601 -456.8601 -2.2743313e-09 1.3591907e-07 -1.3973079e-07 -3.0112743e-09 -456.8601 0 138400 -456.8601 -456.8601 9.7266187e-10 -2.5100654e-09 3.5198616e-08 -2.9770565e-08 -456.8601 0 138500 -456.8601 -456.8601 -7.1010277e-10 -1.1582238e-09 -9.6239346e-09 8.65185e-09 -456.8601 0 138541 -456.8601 -456.8601 -1.9063224e-09 -5.5987314e-09 -2.9782024e-09 2.8579666e-09 -456.8601 0 Loop time of 6.69661 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 = -456.858586165 -456.860101285 -456.860101285 Force two-norm initial, final = 0.837108 6.16525e-12 Force max component initial, final = 0.583741 4.57877e-12 Final line search alpha, max atom move = 1 4.57877e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4978 | 5.4978 | 5.4978 | 0.0 | 82.10 Neigh | 0.27167 | 0.27167 | 0.27167 | 0.0 | 4.06 Comm | 0.1773 | 0.1773 | 0.1773 | 0.0 | 2.65 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.033978 | 0.033978 | 0.033978 | 0.0 | 0.51 Other | | 0.7155 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138541 -456.90518 -456.90518 31.965187 -355.06118 771.77888 -320.82214 -456.90518 0 138600 -456.90562 -456.90562 -17.137098 -33.525554 -16.589263 -1.2964772 -456.90562 0 138700 -456.90563 -456.90563 0.91552653 0.27807957 0.54281576 1.9256843 -456.90563 0 138800 -456.90563 -456.90563 0.18510129 -0.067229702 0.47932662 0.14320696 -456.90563 0 138900 -456.90563 -456.90563 -0.0015996373 -0.025276499 0.029642954 -0.0091653673 -456.90563 0 138963 -456.90563 -456.90563 0.0046396377 0.025338875 -0.012334644 0.00091468214 -456.90563 0 Loop time of 4.10466 on 1 procs for 422 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 = -456.905175537 -456.90563026 -456.90563026 Force two-norm initial, final = 0.750381 2.37996e-05 Force max component initial, final = 0.631139 2.07253e-05 Final line search alpha, max atom move = 1 2.07253e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4751 | 3.4751 | 3.4751 | 0.0 | 84.66 Neigh | 0.19131 | 0.19131 | 0.19131 | 0.0 | 4.66 Comm | 0.1544 | 0.1544 | 0.1544 | 0.0 | 3.76 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.02 Other | | 0.2829 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4790 ave 4790 max 4790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138963 -456.90874 -456.90874 -7.8043714 -771.89329 771.77464 -23.294461 -456.90874 0 139000 -456.90898 -456.90898 1.9469724 3.6922593 -0.89532959 3.0439877 -456.90898 0 139100 -456.90898 -456.90898 -0.011398397 -0.22206195 0.26932971 -0.081462952 -456.90898 0 139200 -456.90898 -456.90898 0.052125103 0.24412244 -0.012626607 -0.075120522 -456.90898 0 139300 -456.90898 -456.90898 0.023692764 0.10926653 -0.1793402 0.14115196 -456.90898 0 139400 -456.90898 -456.90898 0.0021462146 0.0018787611 0.0025304178 0.0020294648 -456.90898 0 139500 -456.90898 -456.90898 1.1202903e-05 6.0314145e-05 0.00012156594 -0.00014827138 -456.90898 0 139600 -456.90898 -456.90898 4.0162696e-07 1.2667667e-06 1.7732308e-08 -7.9618082e-08 -456.90898 0 139700 -456.90898 -456.90898 6.6234989e-08 9.8511983e-08 7.5099309e-08 2.5093676e-08 -456.90898 0 139713 -456.90898 -456.90898 7.7326939e-09 -1.9332985e-08 7.7243002e-08 -3.4711935e-08 -456.90898 0 Loop time of 7.05022 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 = -456.90874261 -456.908977776 -456.908977776 Force two-norm initial, final = 0.893321 7.40581e-11 Force max component initial, final = 0.631243 6.31471e-11 Final line search alpha, max atom move = 1 6.31471e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2007 | 6.2007 | 6.2007 | 0.0 | 87.95 Neigh | 0.068703 | 0.068703 | 0.068703 | 0.0 | 0.97 Comm | 0.17779 | 0.17779 | 0.17779 | 0.0 | 2.52 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.017848 | 0.017848 | 0.017848 | 0.0 | 0.25 Other | | 0.5848 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139713 -456.86547 -456.86547 -35.128341 -12.056927 -397.7247 304.3966 -456.86547 0 139800 -456.86578 -456.86578 -1.7484014 -3.3485436 -1.299054 -0.59760659 -456.86578 0 139900 -456.86578 -456.86578 1.179735 -1.0791769 2.5804032 2.0379786 -456.86578 0 140000 -456.86578 -456.86578 0.0088081834 -0.76210596 1.1568099 -0.3682794 -456.86578 0 140100 -456.86578 -456.86578 -0.0086854314 0.0028319618 0.042508837 -0.071397093 -456.86578 0 140200 -456.86578 -456.86578 1.055459e-05 7.6131202e-06 -1.1490388e-06 2.5199687e-05 -456.86578 0 140255 -456.86578 -456.86578 -1.6777772e-07 -3.4096451e-07 4.3168161e-07 -5.9405025e-07 -456.86578 0 Loop time of 5.12553 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 = -456.865467122 -456.865780316 -456.865780316 Force two-norm initial, final = 0.421669 7.42387e-10 Force max component initial, final = 0.325252 4.85746e-10 Final line search alpha, max atom move = 1 4.85746e-10 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2278 | 4.2278 | 4.2278 | 0.0 | 82.48 Neigh | 0.089118 | 0.089118 | 0.089118 | 0.0 | 1.74 Comm | 0.20009 | 0.20009 | 0.20009 | 0.0 | 3.90 Output | 0.016567 | 0.016567 | 0.016567 | 0.0 | 0.32 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.02 Other | | 0.5909 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140255 -456.82611 -456.82611 -109.98054 -1038.7139 500.92558 207.84673 -456.82611 0 140300 -456.82654 -456.82654 1.8829953 -19.774743 16.427715 8.9960141 -456.82654 0 140400 -456.82655 -456.82655 -0.17896301 0.21389068 2.9415708 -3.6923505 -456.82655 0 140500 -456.82655 -456.82655 0.59685261 0.23124366 -0.068531661 1.6278458 -456.82655 0 140600 -456.82655 -456.82655 0.14362978 0.17931377 0.21163702 0.039938543 -456.82655 0 140700 -456.82655 -456.82655 0.0010179765 -0.0029735126 0.0089133289 -0.0028858869 -456.82655 0 140800 -456.82655 -456.82655 9.0938022e-08 -7.0767188e-07 -4.5500086e-07 1.4354868e-06 -456.82655 0 140900 -456.82655 -456.82655 -5.1961524e-08 6.4985659e-08 -1.2153614e-07 -9.9334088e-08 -456.82655 0 140983 -456.82655 -456.82655 -2.0768788e-08 -4.6025116e-09 -3.4520407e-09 -5.4251811e-08 -456.82655 0 Loop time of 6.89171 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.826114694 -456.82654812 -456.82654812 Force two-norm initial, final = 0.962774 4.60365e-11 Force max component initial, final = 0.849425 4.43592e-11 Final line search alpha, max atom move = 1 4.43592e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0942 | 6.0942 | 6.0942 | 0.0 | 88.43 Neigh | 0.077752 | 0.077752 | 0.077752 | 0.0 | 1.13 Comm | 0.20154 | 0.20154 | 0.20154 | 0.0 | 2.92 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.0014491 | 0.0014491 | 0.0014491 | 0.0 | 0.02 Other | | 0.5165 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140983 -456.76437 -456.76437 63.031205 -950.03442 622.8628 516.26523 -456.76437 0 141000 -456.76524 -456.76524 36.095124 45.336334 42.16147 20.787569 -456.76524 0 141100 -456.76534 -456.76534 -1.0838758 -0.26805832 -3.7354105 0.75184147 -456.76534 0 141200 -456.76535 -456.76535 0.049696476 0.00080812892 -0.20326902 0.35155031 -456.76535 0 141300 -456.76535 -456.76535 -0.16815557 0.47889341 -0.27568444 -0.70767567 -456.76535 0 141400 -456.76535 -456.76535 0.0018259333 0.00092142813 0.0026565732 0.0018997987 -456.76535 0 141500 -456.76535 -456.76535 -3.8678787e-06 -1.5979376e-05 -2.1231028e-06 6.4988425e-06 -456.76535 0 141600 -456.76535 -456.76535 -8.7209566e-07 -6.683174e-07 -1.5209522e-06 -4.2701736e-07 -456.76535 0 141700 -456.76535 -456.76535 -1.7564937e-08 -2.8109169e-08 -2.132463e-08 -3.2610115e-09 -456.76535 0 141708 -456.76535 -456.76535 1.622816e-08 1.0359005e-08 2.4460964e-08 1.3864511e-08 -456.76535 0 Loop time of 7.05488 on 1 procs for 725 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 = -456.76436747 -456.765345776 -456.765345776 Force two-norm initial, final = 1.03306 2.46112e-11 Force max component initial, final = 0.776859 1.99976e-11 Final line search alpha, max atom move = 1 1.99976e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7806 | 5.7806 | 5.7806 | 0.0 | 81.94 Neigh | 0.26199 | 0.26199 | 0.26199 | 0.0 | 3.71 Comm | 0.35502 | 0.35502 | 0.35502 | 0.0 | 5.03 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.0014558 | 0.0014558 | 0.0014558 | 0.0 | 0.02 Other | | 0.6555 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141708 -456.69051 -456.69051 154.9953 -858.09991 617.35979 705.72603 -456.69051 0 141800 -456.69188 -456.69188 5.4753939 13.898028 1.6859824 0.84217137 -456.69188 0 141900 -456.69188 -456.69188 1.6172027 2.5042386 0.090100556 2.2572689 -456.69188 0 142000 -456.69188 -456.69188 -0.012325336 -0.012874104 -0.024980079 0.00087817622 -456.69188 0 142100 -456.69188 -456.69188 0.0026091091 0.002789465 0.0028379774 0.0021998849 -456.69188 0 142195 -456.69188 -456.69188 -1.0550506e-09 4.9256314e-08 -3.8316884e-08 -1.4104582e-08 -456.69188 0 Loop time of 4.71747 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 = -456.690510932 -456.691879459 -456.691879459 Force two-norm initial, final = 1.05763 1.44752e-10 Force max component initial, final = 0.701709 4.02964e-11 Final line search alpha, max atom move = 1 4.02964e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9003 | 3.9003 | 3.9003 | 0.0 | 82.68 Neigh | 0.16738 | 0.16738 | 0.16738 | 0.0 | 3.55 Comm | 0.23878 | 0.23878 | 0.23878 | 0.0 | 5.06 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.02 Other | | 0.4099 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142195 -456.6151 -456.6151 161.63316 -734.47567 497.17978 722.19538 -456.6151 0 142200 -456.61602 -456.61602 15.81146 -26.734373 56.266937 17.901814 -456.61602 0 142300 -456.61644 -456.61644 -12.171832 -17.871314 -16.46955 -2.1746321 -456.61644 0 142400 -456.61644 -456.61644 -0.23149693 0.50928149 0.10925345 -1.3130257 -456.61644 0 142500 -456.61644 -456.61644 0.56883589 1.400018 1.1994082 -0.89291851 -456.61644 0 142600 -456.61644 -456.61644 -0.01652377 -0.14188222 0.10453171 -0.012220802 -456.61644 0 142700 -456.61644 -456.61644 -0.00010322587 3.2370807e-05 -0.00011756017 -0.00022448825 -456.61644 0 142800 -456.61644 -456.61644 -9.0221439e-08 2.9848692e-06 5.9323382e-07 -3.8487673e-06 -456.61644 0 142900 -456.61644 -456.61644 -5.1381186e-09 -4.3778117e-09 -4.1774918e-09 -6.8590525e-09 -456.61644 0 142988 -456.61644 -456.61644 -3.5047589e-09 -1.0088839e-08 2.5176258e-08 -2.5601696e-08 -456.61644 0 Loop time of 7.64883 on 1 procs for 793 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.615102464 -456.616440155 -456.616440155 Force two-norm initial, final = 0.956101 3.13045e-11 Force max component initial, final = 0.600669 2.09356e-11 Final line search alpha, max atom move = 1 2.09356e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4776 | 6.4776 | 6.4776 | 0.0 | 84.69 Neigh | 0.26257 | 0.26257 | 0.26257 | 0.0 | 3.43 Comm | 0.34523 | 0.34523 | 0.34523 | 0.0 | 4.51 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0015492 | 0.0015492 | 0.0015492 | 0.0 | 0.02 Other | | 0.5616 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142988 -456.54844 -456.54844 143.20727 -615.71201 391.48085 653.85296 -456.54844 0 143000 -456.54932 -456.54932 66.802209 66.909025 60.180182 73.317421 -456.54932 0 143100 -456.5495 -456.5495 0.8977751 3.6740284 8.9105888 -9.8912919 -456.5495 0 143200 -456.5495 -456.5495 1.4409173 1.6627542 1.7794408 0.88055675 -456.5495 0 143300 -456.5495 -456.5495 -0.16975464 0.082061322 -0.5206745 -0.070650733 -456.5495 0 143400 -456.5495 -456.5495 -0.041828717 -0.025550331 -0.037580226 -0.062355594 -456.5495 0 143500 -456.5495 -456.5495 -0.0012460055 0.0077322236 -0.010510968 -0.00095927173 -456.5495 0 143518 -456.5495 -456.5495 4.0129608e-05 0.00022758222 -0.00045087853 0.00034368514 -456.5495 0 Loop time of 5.27708 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 = -456.548444579 -456.549500512 -456.549500512 Force two-norm initial, final = 0.820637 7.73738e-07 Force max component initial, final = 0.534785 3.68754e-07 Final line search alpha, max atom move = 1 3.68754e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3014 | 4.3014 | 4.3014 | 0.0 | 81.51 Neigh | 0.39421 | 0.39421 | 0.39421 | 0.0 | 7.47 Comm | 0.16574 | 0.16574 | 0.16574 | 0.0 | 3.14 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.02 Other | | 0.4145 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143518 -456.4951 -456.4951 21.708906 -503.15245 306.5488 261.73037 -456.4951 0 143600 -456.49562 -456.49562 -21.956205 -25.108044 -34.642554 -6.1180165 -456.49562 0 143700 -456.49564 -456.49564 -2.2886388 -2.789682 -3.7442781 -0.3319562 -456.49564 0 143800 -456.49564 -456.49564 0.40624968 -0.18485825 -0.51416726 1.9177746 -456.49564 0 143900 -456.49564 -456.49564 0.14115258 -0.21206531 0.25177881 0.38374423 -456.49564 0 144000 -456.49564 -456.49564 0.00014642947 0.00034727287 -0.00032639239 0.00041840794 -456.49564 0 144100 -456.49564 -456.49564 1.6569234e-06 9.6325333e-06 -1.6659951e-05 1.1998187e-05 -456.49564 0 144192 -456.49564 -456.49564 7.0460575e-08 -8.9029419e-08 1.1760693e-07 1.8280421e-07 -456.49564 0 Loop time of 6.5132 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.495100932 -456.495638526 -456.495638526 Force two-norm initial, final = 0.543994 5.56075e-10 Force max component initial, final = 0.411562 1.4952e-10 Final line search alpha, max atom move = 1 1.4952e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.45 | 5.45 | 5.45 | 0.0 | 83.68 Neigh | 0.19869 | 0.19869 | 0.19869 | 0.0 | 3.05 Comm | 0.17522 | 0.17522 | 0.17522 | 0.0 | 2.69 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0012765 | 0.0012765 | 0.0012765 | 0.0 | 0.02 Other | | 0.6878 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144192 -456.45971 -456.45971 15.183459 -340.01109 122.66681 262.89466 -456.45971 0 144200 -456.4599 -456.4599 -89.934384 -145.75255 -76.823504 -47.227095 -456.4599 0 144300 -456.45995 -456.45995 1.2871367 -2.9856631 1.1850804 5.6619927 -456.45995 0 144400 -456.45995 -456.45995 -2.8794951 -1.8356763 -1.1193047 -5.6835043 -456.45995 0 144500 -456.45995 -456.45995 -1.2288647 -1.84882 -1.2718506 -0.56592341 -456.45995 0 144600 -456.45995 -456.45995 -0.17826836 0.040676118 0.39417382 -0.96965502 -456.45995 0 144700 -456.45995 -456.45995 -0.0046882097 0.0045693346 0.0040922632 -0.022726227 -456.45995 0 144727 -456.45995 -456.45995 0.02812117 0.080567315 -0.0093486528 0.013144849 -456.45995 0 Loop time of 5.11751 on 1 procs for 535 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 = -456.459714473 -456.459954367 -456.459954367 Force two-norm initial, final = 0.375875 6.78546e-05 Force max component initial, final = 0.278123 6.59106e-05 Final line search alpha, max atom move = 1 6.59106e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4507 | 4.4507 | 4.4507 | 0.0 | 86.97 Neigh | 0.091796 | 0.091796 | 0.091796 | 0.0 | 1.79 Comm | 0.14706 | 0.14706 | 0.14706 | 0.0 | 2.87 Output | 0.02067 | 0.02067 | 0.02067 | 0.0 | 0.40 Modify | 0.021514 | 0.021514 | 0.021514 | 0.0 | 0.42 Other | | 0.3857 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144727 -456.44495 -456.44495 -122.88699 -157.09044 -8.7515131 -202.81903 -456.44495 0 144800 -456.44503 -456.44503 1.1168436 2.0011371 2.3078361 -0.95844226 -456.44503 0 144900 -456.44504 -456.44504 1.9541307 0.95470227 3.2001716 1.7075182 -456.44504 0 145000 -456.44504 -456.44504 -0.34622355 -0.39829035 -0.035061726 -0.60531856 -456.44504 0 145100 -456.44504 -456.44504 -0.008013966 -0.042204236 0.032520069 -0.014357731 -456.44504 0 145200 -456.44504 -456.44504 -0.0023079374 0.017511186 0.0086634884 -0.033098486 -456.44504 0 145300 -456.44504 -456.44504 -6.435627e-05 -5.6966582e-05 -7.0981959e-05 -6.5120269e-05 -456.44504 0 145400 -456.44504 -456.44504 -4.6400434e-08 -5.950074e-06 -9.813907e-06 1.562478e-05 -456.44504 0 145500 -456.44504 -456.44504 -2.3352181e-10 -6.3981833e-09 -3.6333495e-09 9.3309674e-09 -456.44504 0 145529 -456.44504 -456.44504 1.4650749e-08 1.788307e-08 1.4168416e-08 1.1900762e-08 -456.44504 0 Loop time of 7.75176 on 1 procs for 802 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 = -456.444953272 -456.445039959 -456.445039959 Force two-norm initial, final = 0.212053 2.46662e-11 Force max component initial, final = 0.165904 1.46278e-11 Final line search alpha, max atom move = 1 1.46278e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.855 | 6.855 | 6.855 | 0.0 | 88.43 Neigh | 0.12246 | 0.12246 | 0.12246 | 0.0 | 1.58 Comm | 0.25555 | 0.25555 | 0.25555 | 0.0 | 3.30 Output | 0.0017753 | 0.0017753 | 0.0017753 | 0.0 | 0.02 Modify | 0.0015581 | 0.0015581 | 0.0015581 | 0.0 | 0.02 Other | | 0.5154 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145529 -456.45252 -456.45252 -75.835055 -13.510201 -53.097924 -160.89704 -456.45252 0 145600 -456.45258 -456.45258 -4.9315252 7.4920009 -20.363243 -1.9233333 -456.45258 0 145700 -456.45258 -456.45258 -2.5656219 -4.6880229 0.3015898 -3.3104327 -456.45258 0 145800 -456.45258 -456.45258 -0.28051805 -0.34403459 0.17607137 -0.67359093 -456.45258 0 145900 -456.45258 -456.45258 -0.13017879 -0.11439157 -0.45815958 0.18201479 -456.45258 0 146000 -456.45258 -456.45258 0.00013760487 0.00010041063 0.00014792957 0.00016447443 -456.45258 0 146088 -456.45258 -456.45258 -2.44295e-05 -2.3648541e-05 -1.2683081e-05 -3.6956877e-05 -456.45258 0 Loop time of 5.36706 on 1 procs for 559 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.45251596 -456.452583197 -456.452583197 Force two-norm initial, final = 0.144047 3.74768e-08 Force max component initial, final = 0.131603 3.02282e-08 Final line search alpha, max atom move = 1 3.02282e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6249 | 4.6249 | 4.6249 | 0.0 | 86.17 Neigh | 0.11928 | 0.11928 | 0.11928 | 0.0 | 2.22 Comm | 0.18879 | 0.18879 | 0.18879 | 0.0 | 3.52 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.02 Other | | 0.4328 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146088 -456.48165 -456.48165 -216.25056 167.45229 -187.27261 -628.93136 -456.48165 0 146100 -456.48201 -456.48201 -20.66351 -32.472516 -3.6594071 -25.858608 -456.48201 0 146200 -456.48218 -456.48218 0.93124154 -5.47189 1.1103251 7.1552895 -456.48218 0 146300 -456.48218 -456.48218 -0.054471374 -2.9226705 -1.01652 3.7757764 -456.48218 0 146400 -456.48218 -456.48218 -0.17295854 -0.78708637 -0.42177018 0.68998091 -456.48218 0 146500 -456.48218 -456.48218 -0.45676469 -0.25940673 -0.72210845 -0.3887789 -456.48218 0 146574 -456.48218 -456.48218 0.0056293586 0.045387052 -0.0030184465 -0.02548053 -456.48218 0 Loop time of 4.98226 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 = -456.481653941 -456.482184101 -456.482184101 Force two-norm initial, final = 0.562494 4.34163e-05 Force max component initial, final = 0.514403 3.71149e-05 Final line search alpha, max atom move = 1 3.71149e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1202 | 4.1202 | 4.1202 | 0.0 | 82.70 Neigh | 0.36668 | 0.36668 | 0.36668 | 0.0 | 7.36 Comm | 0.10719 | 0.10719 | 0.10719 | 0.0 | 2.15 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.02 Other | | 0.3871 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146574 -456.53043 -456.53043 -98.276568 473.12381 -290.22694 -477.72657 -456.53043 0 146600 -456.53098 -456.53098 -24.087149 -17.740669 16.587984 -71.108761 -456.53098 0 146700 -456.53102 -456.53102 1.266121 1.2746981 2.7062635 -0.18259851 -456.53102 0 146800 -456.53102 -456.53102 0.228242 0.16677587 0.22636024 0.2915899 -456.53102 0 146853 -456.53102 -456.53102 0.070511935 0.0017384807 0.030390334 0.17940699 -456.53102 0 Loop time of 2.87812 on 1 procs for 279 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.530433815 -456.531023861 -456.531023861 Force two-norm initial, final = 0.613287 0.000172764 Force max component initial, final = 0.390683 0.000146728 Final line search alpha, max atom move = 1 0.000146728 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1736 | 2.1736 | 2.1736 | 0.0 | 75.52 Neigh | 0.15078 | 0.15078 | 0.15078 | 0.0 | 5.24 Comm | 0.15614 | 0.15614 | 0.15614 | 0.0 | 5.43 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.02 Other | | 0.3969 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146853 -456.59331 -456.59331 -221.25451 592.17661 -380.25509 -875.68505 -456.59331 0 146900 -456.5946 -456.5946 -24.754142 19.642511 -35.440284 -58.464653 -456.5946 0 147000 -456.59466 -456.59466 0.59381872 0.068591831 2.8121726 -1.0993083 -456.59466 0 147100 -456.59466 -456.59466 -0.33420255 -0.94016061 -1.7296601 1.667213 -456.59466 0 147200 -456.59466 -456.59466 -0.4815369 -1.3319357 0.33741011 -0.45008512 -456.59466 0 147300 -456.59466 -456.59466 0.5159368 0.27346728 0.85301903 0.42132409 -456.59466 0 147400 -456.59466 -456.59466 -0.057689203 -0.2097844 0.044699548 -0.0079827575 -456.59466 0 147500 -456.59466 -456.59466 -0.0081314003 -0.039740617 0.083667823 -0.068321407 -456.59466 0 147600 -456.59466 -456.59466 0.0010456285 0.0099728898 0.0034920535 -0.010328058 -456.59466 0 147700 -456.59466 -456.59466 0.0012059321 0.0013007224 0.0011257717 0.0011913023 -456.59466 0 147800 -456.59466 -456.59466 5.1152832e-06 9.3785193e-06 7.4979488e-06 -1.5306185e-06 -456.59466 0 147900 -456.59466 -456.59466 3.9309515e-09 -3.0845014e-08 3.6061374e-08 6.5764944e-09 -456.59466 0 148000 -456.59466 -456.59466 -1.323734e-09 9.5250494e-10 -7.9916427e-10 -4.1245426e-09 -456.59466 0 148012 -456.59466 -456.59466 2.9585337e-08 2.9648166e-08 9.6723498e-09 4.9435496e-08 -456.59466 0 Loop time of 11.1835 on 1 procs for 1159 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.593307954 -456.594660426 -456.594660426 Force two-norm initial, final = 0.935835 4.85856e-11 Force max component initial, final = 0.716088 4.04298e-11 Final line search alpha, max atom move = 1 4.04298e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3111 | 9.3111 | 9.3111 | 0.0 | 83.26 Neigh | 0.13302 | 0.13302 | 0.13302 | 0.0 | 1.19 Comm | 0.41312 | 0.41312 | 0.41312 | 0.0 | 3.69 Output | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.00 Modify | 0.022711 | 0.022711 | 0.022711 | 0.0 | 0.20 Other | | 1.303 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148012 -456.66672 -456.66672 -147.38968 724.39957 -472.67473 -693.89388 -456.66672 0 148100 -456.668 -456.668 0.6549403 16.761565 -19.019877 4.2231334 -456.668 0 148200 -456.66801 -456.66801 -1.5568753 -0.37105331 -1.8596339 -2.4399388 -456.66801 0 148300 -456.66801 -456.66801 -0.014021188 0.62424709 -0.14051149 -0.52579917 -456.66801 0 148400 -456.66801 -456.66801 0.0031806923 0.014675632 -0.035089087 0.029955532 -456.66801 0 148500 -456.66801 -456.66801 0.0048647175 0.0025120326 0.011883436 0.00019868397 -456.66801 0 148600 -456.66801 -456.66801 0.00024077576 0.0016213414 -0.00025845345 -0.00064056073 -456.66801 0 148700 -456.66801 -456.66801 1.1001641e-06 -1.4321381e-05 5.1679655e-06 1.2453908e-05 -456.66801 0 148800 -456.66801 -456.66801 -1.3623058e-09 9.2911731e-08 -1.7568404e-07 7.8685393e-08 -456.66801 0 148881 -456.66801 -456.66801 -9.4101275e-09 -8.1624396e-09 2.4772689e-08 -4.4840631e-08 -456.66801 0 Loop time of 8.57895 on 1 procs for 869 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 = -456.66671921 -456.668013465 -456.668013465 Force two-norm initial, final = 0.926976 4.4122e-11 Force max component initial, final = 0.592297 3.66671e-11 Final line search alpha, max atom move = 1 3.66671e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0077 | 7.0077 | 7.0077 | 0.0 | 81.68 Neigh | 0.35475 | 0.35475 | 0.35475 | 0.0 | 4.14 Comm | 0.42017 | 0.42017 | 0.42017 | 0.0 | 4.90 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.022071 | 0.022071 | 0.022071 | 0.0 | 0.26 Other | | 0.7739 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148881 -456.73956 -456.73956 -144.33649 850.70879 -595.00022 -688.71804 -456.73956 0 148900 -456.74075 -456.74075 -136.33287 -102.41935 -157.86415 -148.71512 -456.74075 0 149000 -456.74093 -456.74093 -0.67347164 -0.030578266 -0.26010424 -1.7297324 -456.74093 0 149100 -456.74093 -456.74093 0.023527418 -0.0064302368 -0.58869351 0.665706 -456.74093 0 149200 -456.74093 -456.74093 -0.04136401 0.10139463 -0.062131587 -0.16335507 -456.74093 0 149300 -456.74093 -456.74093 -0.0056361745 -0.0043269787 -0.0045134911 -0.0080680535 -456.74093 0 149400 -456.74093 -456.74093 -5.3520478e-06 -3.4766212e-05 5.2408767e-05 -3.3698698e-05 -456.74093 0 149500 -456.74093 -456.74093 4.7248503e-07 3.2388752e-07 5.7174909e-07 5.2181849e-07 -456.74093 0 149585 -456.74093 -456.74093 4.440315e-09 1.0877169e-09 2.3410972e-08 -1.1177743e-08 -456.74093 0 Loop time of 6.92841 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.739562944 -456.74092715 -456.74092715 Force two-norm initial, final = 1.03676 2.15615e-11 Force max component initial, final = 0.695509 1.91429e-11 Final line search alpha, max atom move = 1 1.91429e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5263 | 5.5263 | 5.5263 | 0.0 | 79.76 Neigh | 0.24065 | 0.24065 | 0.24065 | 0.0 | 3.47 Comm | 0.25518 | 0.25518 | 0.25518 | 0.0 | 3.68 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0013733 | 0.0013733 | 0.0013733 | 0.0 | 0.02 Other | | 0.9046 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149585 -456.80316 -456.80316 -124.51969 882.33085 -656.74048 -599.14945 -456.80316 0 149600 -456.80413 -456.80413 -163.39072 -27.610788 -251.46417 -211.0972 -456.80413 0 149700 -456.80428 -456.80428 -0.4559558 3.5696006 -1.4993725 -3.4380955 -456.80428 0 149800 -456.80428 -456.80428 -0.18862976 -0.089843403 0.30923477 -0.78528064 -456.80428 0 149900 -456.80428 -456.80428 -0.029872466 -0.051794496 -0.054209159 0.016386259 -456.80428 0 149922 -456.80428 -456.80428 -0.011860655 -0.0065001927 -0.020601272 -0.0084804994 -456.80428 0 Loop time of 3.46614 on 1 procs for 337 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.803160465 -456.804278723 -456.804278723 Force two-norm initial, final = 1.03778 2.38397e-05 Force max component initial, final = 0.7213 1.68447e-05 Final line search alpha, max atom move = 1 1.68447e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5331 | 2.5331 | 2.5331 | 0.0 | 73.08 Neigh | 0.3512 | 0.3512 | 0.3512 | 0.0 | 10.13 Comm | 0.15941 | 0.15941 | 0.15941 | 0.0 | 4.60 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.021048 | 0.021048 | 0.021048 | 0.0 | 0.61 Other | | 0.4013 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149922 -456.84715 -456.84715 -22.606357 973.45223 -650.08583 -391.18547 -456.84715 0 150000 -456.84778 -456.84778 -3.3792541 3.4719601 6.6048667 -20.214589 -456.84778 0 150100 -456.84779 -456.84779 0.050124778 2.4714004 -0.49454752 -1.8264786 -456.84779 0 150200 -456.84779 -456.84779 1.0614496 2.5778578 1.0149362 -0.4084452 -456.84779 0 150300 -456.84779 -456.84779 -0.29821851 -0.11023564 -0.060376276 -0.72404362 -456.84779 0 150400 -456.84779 -456.84779 -0.0094867835 -0.035193614 -0.043953756 0.050687019 -456.84779 0 150500 -456.84779 -456.84779 0.0016984076 0.0018649233 0.0015077592 0.0017225402 -456.84779 0 150600 -456.84779 -456.84779 -1.1443287e-05 9.5933301e-05 -1.9306381e-05 -0.00011095678 -456.84779 0 150700 -456.84779 -456.84779 1.7036596e-07 1.2322399e-07 7.1803429e-07 -3.3016039e-07 -456.84779 0 150715 -456.84779 -456.84779 -5.8899643e-08 2.311622e-08 -8.0667357e-08 -1.1914779e-07 -456.84779 0 Loop time of 7.9913 on 1 procs for 793 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 = -456.847151716 -456.847790432 -456.847790432 Force two-norm initial, final = 1.01501 1.20562e-10 Force max component initial, final = 0.795733 9.74057e-11 Final line search alpha, max atom move = 1 9.74057e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4951 | 6.4951 | 6.4951 | 0.0 | 81.28 Neigh | 0.50942 | 0.50942 | 0.50942 | 0.0 | 6.37 Comm | 0.20544 | 0.20544 | 0.20544 | 0.0 | 2.57 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0015903 | 0.0015903 | 0.0015903 | 0.0 | 0.02 Other | | 0.7794 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150715 -456.85918 -456.85918 -116.69214 629.82578 -781.98813 -197.91408 -456.85918 0 150800 -456.85943 -456.85943 -1.9838608 1.5678109 -0.60719204 -6.9122013 -456.85943 0 150900 -456.85943 -456.85943 -0.54823791 -1.4527439 2.1268745 -2.3188443 -456.85943 0 151000 -456.85943 -456.85943 0.14261995 -0.28092828 0.17772558 0.53106255 -456.85943 0 151100 -456.85943 -456.85943 -0.11426375 -0.59091128 0.13905925 0.1090608 -456.85943 0 151200 -456.85943 -456.85943 -0.00085671137 -0.0019898652 0.00098720428 -0.0015674732 -456.85943 0 151300 -456.85943 -456.85943 0.00021875404 0.00023236757 0.00027318025 0.0001507143 -456.85943 0 151400 -456.85943 -456.85943 -1.3330628e-06 -3.2062669e-06 -2.4588569e-06 1.6659353e-06 -456.85943 0 151496 -456.85943 -456.85943 -5.8003121e-07 -4.1114589e-07 -4.6030467e-07 -8.6864305e-07 -456.85943 0 Loop time of 7.4761 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.859180778 -456.859434144 -456.859434144 Force two-norm initial, final = 0.837763 8.74537e-10 Force max component initial, final = 0.639214 7.10036e-10 Final line search alpha, max atom move = 1 7.10036e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6463 | 6.6463 | 6.6463 | 0.0 | 88.90 Neigh | 0.12025 | 0.12025 | 0.12025 | 0.0 | 1.61 Comm | 0.25324 | 0.25324 | 0.25324 | 0.0 | 3.39 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.0015666 | 0.0015666 | 0.0015666 | 0.0 | 0.02 Other | | 0.4544 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151496 -456.83127 -456.83127 87.628638 646.19329 -716.69973 333.39236 -456.83127 0 151500 -456.83155 -456.83155 142.07038 -210.77138 430.90425 206.07828 -456.83155 0 151600 -456.83172 -456.83172 -8.4159341 6.6507564 -14.016506 -17.882052 -456.83172 0 151700 -456.83172 -456.83172 1.3953334 -0.72729087 -0.13289541 5.0461865 -456.83172 0 151800 -456.83172 -456.83172 -0.80796098 -0.3321893 -1.1926652 -0.89902849 -456.83172 0 151900 -456.83172 -456.83172 -0.43644149 -0.033037509 -0.24747867 -1.0288083 -456.83172 0 152000 -456.83172 -456.83172 -0.093301007 -0.13040449 -0.022859792 -0.12663874 -456.83172 0 152100 -456.83172 -456.83172 -0.018760091 -0.030537946 -0.016960754 -0.0087815732 -456.83172 0 152200 -456.83172 -456.83172 0.0019977312 0.0019238513 -0.022248733 0.026318075 -456.83172 0 152272 -456.83172 -456.83172 -0.00016238722 -0.00014747668 -0.0001771091 -0.00016257589 -456.83172 0 Loop time of 7.56665 on 1 procs for 776 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.831274465 -456.831723662 -456.831723662 Force two-norm initial, final = 0.839232 2.3401e-07 Force max component initial, final = 0.585808 1.44814e-07 Final line search alpha, max atom move = 1 1.44814e-07 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3409 | 6.3409 | 6.3409 | 0.0 | 83.80 Neigh | 0.30723 | 0.30723 | 0.30723 | 0.0 | 4.06 Comm | 0.38937 | 0.38937 | 0.38937 | 0.0 | 5.15 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.0015645 | 0.0015645 | 0.0015645 | 0.0 | 0.02 Other | | 0.5272 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 46 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152272 -456.75767 -456.75767 147.61847 434.75714 -695.9567 704.05496 -456.75767 0 152300 -456.75895 -456.75895 -6.0306876 2.2631886 -21.669808 1.3145566 -456.75895 0 152400 -456.75904 -456.75904 1.3100562 0.071119302 5.2926113 -1.4335621 -456.75904 0 152500 -456.75904 -456.75904 4.3122857 3.7163293 3.9372963 5.2832314 -456.75904 0 152600 -456.75904 -456.75904 2.2325023 5.3116316 0.8477377 0.53813745 -456.75904 0 152700 -456.75904 -456.75904 0.36084588 1.5246044 -0.47795406 0.035887338 -456.75904 0 152800 -456.75904 -456.75904 -0.033424469 -0.87787226 0.099806201 0.67779265 -456.75904 0 152900 -456.75904 -456.75904 -0.0036356268 -0.038073759 0.47901234 -0.45184546 -456.75904 0 153000 -456.75904 -456.75904 0.46071585 0.4451759 0.27294063 0.66403101 -456.75904 0 153100 -456.75904 -456.75904 0.00085676596 0.00011606417 0.00010042218 0.0023538115 -456.75904 0 153200 -456.75904 -456.75904 5.2797262e-06 3.0184294e-06 -5.5026969e-06 1.8323446e-05 -456.75904 0 153300 -456.75904 -456.75904 8.2503531e-08 8.0178786e-08 8.1786703e-08 8.5545104e-08 -456.75904 0 153307 -456.75904 -456.75904 -1.3036924e-06 -4.8683906e-07 -1.7478827e-06 -1.6763552e-06 -456.75904 0 Loop time of 10.095 on 1 procs for 1035 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 = -456.757671973 -456.75904268 -456.75904268 Force two-norm initial, final = 0.906846 2.02482e-09 Force max component initial, final = 0.5755 1.42924e-09 Final line search alpha, max atom move = 1 1.42924e-09 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3313 | 8.3313 | 8.3313 | 0.0 | 82.53 Neigh | 0.30575 | 0.30575 | 0.30575 | 0.0 | 3.03 Comm | 0.4444 | 0.4444 | 0.4444 | 0.0 | 4.40 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.038779 | 0.038779 | 0.038779 | 0.0 | 0.38 Other | | 0.9743 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153307 -456.63725 -456.63725 245.43183 81.869011 -508.90999 1163.3365 -456.63725 0 153400 -456.64058 -456.64058 10.157795 -30.37891 0.72996675 60.122329 -456.64058 0 153500 -456.64059 -456.64059 -1.2204806 -2.1458081 0.21188021 -1.727514 -456.64059 0 153600 -456.64059 -456.64059 -0.14101398 0.43310214 -0.86828011 0.012136027 -456.64059 0 153700 -456.64059 -456.64059 -1.0128812 -1.2576011 -1.6275888 -0.15345361 -456.64059 0 153800 -456.64059 -456.64059 -0.019752087 -0.23681474 0.10338344 0.074175033 -456.64059 0 153900 -456.64059 -456.64059 -0.054585658 -0.085577002 -0.04044763 -0.037732342 -456.64059 0 154000 -456.64059 -456.64059 -0.0057398516 -0.079884685 0.049081182 0.013583948 -456.64059 0 154100 -456.64059 -456.64059 -0.00016998022 -0.00016296047 -0.00015767035 -0.00018930986 -456.64059 0 154200 -456.64059 -456.64059 -2.8452101e-08 -4.0868137e-08 1.0917389e-07 -1.5366205e-07 -456.64059 0 154262 -456.64059 -456.64059 -5.9138541e-08 -3.9444962e-08 -1.118573e-07 -2.6113358e-08 -456.64059 0 Loop time of 9.34238 on 1 procs for 955 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 = -456.637248261 -456.640593395 -456.640593395 Force two-norm initial, final = 1.09083 1.01187e-10 Force max component initial, final = 0.951 9.14678e-11 Final line search alpha, max atom move = 1 9.14678e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8946 | 7.8946 | 7.8946 | 0.0 | 84.50 Neigh | 0.2837 | 0.2837 | 0.2837 | 0.0 | 3.04 Comm | 0.28084 | 0.28084 | 0.28084 | 0.0 | 3.01 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.00192 | 0.00192 | 0.00192 | 0.0 | 0.02 Other | | 0.8809 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4794 ave 4794 max 4794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154262 -456.47698 -456.47698 363.62324 -19.819982 -482.07775 1592.7674 -456.47698 0 154300 -456.48312 -456.48312 -10.755006 -2.0422187 -11.233599 -18.989201 -456.48312 0 154400 -456.4835 -456.4835 -11.593142 -18.273821 -28.324541 11.818936 -456.4835 0 154500 -456.48351 -456.48351 4.4836091 6.6844797 4.3408548 2.4254928 -456.48351 0 154600 -456.48351 -456.48351 -0.55708941 -0.5244215 -1.961501 0.81465428 -456.48351 0 154700 -456.48351 -456.48351 0.032401056 -0.7007989 -0.39661722 1.1946193 -456.48351 0 154800 -456.48351 -456.48351 -0.23085848 -0.20588062 -0.092943089 -0.39375172 -456.48351 0 154900 -456.48351 -456.48351 0.0098919211 0.0070938846 -0.0018619078 0.024443787 -456.48351 0 155000 -456.48351 -456.48351 -0.0099661563 -0.0084085444 -0.010772432 -0.010717493 -456.48351 0 155100 -456.48351 -456.48351 -7.5266299e-07 -4.1245309e-06 -7.6370461e-06 9.5035881e-06 -456.48351 0 155141 -456.48351 -456.48351 -8.8666544e-07 -5.7328589e-08 -6.5102336e-08 -2.5375654e-06 -456.48351 0 Loop time of 8.77332 on 1 procs for 879 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.476984788 -456.483510503 -456.483510503 Force two-norm initial, final = 1.43083 2.11882e-09 Force max component initial, final = 1.30226 2.07429e-09 Final line search alpha, max atom move = 1 2.07429e-09 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7117 | 6.7117 | 6.7117 | 0.0 | 76.50 Neigh | 0.48919 | 0.48919 | 0.48919 | 0.0 | 5.58 Comm | 0.34063 | 0.34063 | 0.34063 | 0.0 | 3.88 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.022123 | 0.022123 | 0.022123 | 0.0 | 0.25 Other | | 1.209 | | | 13.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155141 -456.28878 -456.28878 399.07938 -254.60972 -451.16177 1903.0096 -456.28878 0 155200 -456.29704 -456.29704 6.5812671 -57.912465 54.944342 22.711924 -456.29704 0 155300 -456.29728 -456.29728 -1.6581577 -3.5320743 -1.1017013 -0.34069746 -456.29728 0 155400 -456.2973 -456.2973 0.77868366 3.0340326 1.3582936 -2.0562752 -456.2973 0 155500 -456.2973 -456.2973 0.1013718 0.17627359 0.045739301 0.082102512 -456.2973 0 155600 -456.2973 -456.2973 0.0061398895 0.0031546645 0.012012311 0.0032526929 -456.2973 0 155700 -456.2973 -456.2973 6.2767023e-05 0.00012351958 3.7578258e-05 2.7203233e-05 -456.2973 0 155792 -456.2973 -456.2973 6.6363086e-08 -3.2624962e-07 -2.9179401e-07 8.1713289e-07 -456.2973 0 Loop time of 6.63676 on 1 procs for 651 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 = -456.288780825 -456.297298228 -456.297298228 Force two-norm initial, final = 1.69609 7.80373e-10 Force max component initial, final = 1.55633 6.68105e-10 Final line search alpha, max atom move = 1 6.68105e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1325 | 5.1325 | 5.1325 | 0.0 | 77.33 Neigh | 0.48957 | 0.48957 | 0.48957 | 0.0 | 7.38 Comm | 0.21475 | 0.21475 | 0.21475 | 0.0 | 3.24 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.001292 | 0.001292 | 0.001292 | 0.0 | 0.02 Other | | 0.7985 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 93 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155792 -456.08463 -456.08463 502.88189 -318.3221 -360.82364 2187.7914 -456.08463 0 155800 -456.09233 -456.09233 -552.97666 -759.86109 -614.27034 -284.79855 -456.09233 0 155900 -456.09468 -456.09468 -5.5914893 -22.829346 1.4573014 4.5975771 -456.09468 0 156000 -456.0947 -456.0947 -3.0400397 -2.6250275 -1.7348659 -4.7602258 -456.0947 0 156100 -456.09471 -456.09471 2.193409 2.0884934 3.8763083 0.61542528 -456.09471 0 156200 -456.09471 -456.09471 0.30309259 -0.44429478 1.4110898 -0.057517258 -456.09471 0 156300 -456.09471 -456.09471 0.51972575 1.7318743 0.32438149 -0.4970786 -456.09471 0 156400 -456.09471 -456.09471 0.02089223 0.0083968723 0.017012702 0.037267116 -456.09471 0 156500 -456.09471 -456.09471 3.2015603e-05 0.00015548656 0.00038310126 -0.00044254101 -456.09471 0 156586 -456.09471 -456.09471 -2.7831784e-06 -1.0818822e-06 -5.1595882e-06 -2.1080647e-06 -456.09471 0 Loop time of 7.96458 on 1 procs for 794 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.084633206 -456.094707592 -456.094707592 Force two-norm initial, final = 1.92285 4.6658e-09 Force max component initial, final = 1.78976 4.22238e-09 Final line search alpha, max atom move = 1 4.22238e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7604 | 6.7604 | 6.7604 | 0.0 | 84.88 Neigh | 0.40336 | 0.40336 | 0.40336 | 0.0 | 5.06 Comm | 0.26319 | 0.26319 | 0.26319 | 0.0 | 3.30 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.0016143 | 0.0016143 | 0.0016143 | 0.0 | 0.02 Other | | 0.5357 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156586 -455.87606 -455.87606 519.67315 -447.08816 -281.09382 2287.2014 -455.87606 0 156600 -455.8849 -455.8849 62.481372 139.08899 35.309428 13.0457 -455.8849 0 156700 -455.88671 -455.88671 -0.98815847 -6.9370679 2.7506845 1.221908 -455.88671 0 156800 -455.8868 -455.8868 1.0129532 -2.8294836 3.086396 2.7819472 -455.8868 0 156900 -455.8868 -455.8868 0.1054763 0.11662147 -0.21708218 0.41688961 -455.8868 0 156991 -455.8868 -455.8868 0.014325733 0.04100801 9.8539556e-05 0.0018706505 -455.8868 0 Loop time of 4.37929 on 1 procs for 405 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.876057535 -455.886803543 -455.886803543 Force two-norm initial, final = 2.01322 4.5383e-05 Force max component initial, final = 1.87167 3.3577e-05 Final line search alpha, max atom move = 1 3.3577e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0972 | 3.0972 | 3.0972 | 0.0 | 70.72 Neigh | 0.52665 | 0.52665 | 0.52665 | 0.0 | 12.03 Comm | 0.22361 | 0.22361 | 0.22361 | 0.0 | 5.11 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.02 Other | | 0.5308 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156991 -455.67392 -455.67392 448.9157 -626.70457 -217.41755 2190.8692 -455.67392 0 157000 -455.68163 -455.68163 -193.91521 78.680615 -195.23619 -465.19006 -455.68163 0 157100 -455.68387 -455.68387 -9.487813 -12.909073 -39.513431 23.959065 -455.68387 0 157200 -455.6839 -455.6839 0.64188329 1.1234569 1.0420433 -0.23985026 -455.6839 0 157300 -455.68392 -455.68392 1.7506619 1.3708775 3.6274041 0.25370422 -455.68392 0 157400 -455.68392 -455.68392 -0.39129746 -0.81606229 -0.47524486 0.11741477 -455.68392 0 157500 -455.68392 -455.68392 -0.031151891 0.017493916 -0.15441009 0.043460499 -455.68392 0 157600 -455.68392 -455.68392 -0.034027148 -0.046813717 0.018939803 -0.074207531 -455.68392 0 157700 -455.68392 -455.68392 0.0061336655 -0.23330993 0.12601063 0.1257003 -455.68392 0 157800 -455.68392 -455.68392 0.00039609112 0.00031953251 0.00040319647 0.00046554437 -455.68392 0 157900 -455.68392 -455.68392 3.5337489e-09 4.9874017e-08 4.2943065e-08 -8.2215836e-08 -455.68392 0 158000 -455.68392 -455.68392 4.9755181e-09 5.4289573e-09 3.1332571e-09 6.3643398e-09 -455.68392 0 158027 -455.68392 -455.68392 -6.3370051e-10 -4.0020356e-09 1.6164583e-09 4.844758e-10 -455.68392 0 Loop time of 10.2946 on 1 procs for 1036 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.673915222 -455.683919293 -455.683919293 Force two-norm initial, final = 1.96343 4.7049e-12 Force max component initial, final = 1.79351 3.27814e-12 Final line search alpha, max atom move = 1 3.27814e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2777 | 8.2777 | 8.2777 | 0.0 | 80.41 Neigh | 0.39959 | 0.39959 | 0.39959 | 0.0 | 3.88 Comm | 0.52522 | 0.52522 | 0.52522 | 0.0 | 5.10 Output | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.00 Modify | 0.0020249 | 0.0020249 | 0.0020249 | 0.0 | 0.02 Other | | 1.09 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 Neighbor list builds = 103 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158027 -455.48563 -455.48563 548.46816 -531.17741 -7.2298554 2183.8118 -455.48563 0 158100 -455.49525 -455.49525 -12.459343 8.3453865 -19.959417 -25.763998 -455.49525 0 158200 -455.4956 -455.4956 -5.0616093 -2.688655 -16.97145 4.4752772 -455.4956 0 158300 -455.4956 -455.4956 2.1575805 -5.8607135 8.1528196 4.1806354 -455.4956 0 158400 -455.4956 -455.4956 -0.04248325 0.086467886 -0.022646828 -0.19127081 -455.4956 0 158500 -455.4956 -455.4956 0.0040984897 -0.007629001 -0.0094800894 0.02940456 -455.4956 0 158541 -455.4956 -455.4956 0.00077770557 0.0013035039 0.00026228614 0.00076732672 -455.4956 0 Loop time of 5.39746 on 1 procs for 514 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 = -455.485633444 -455.495603827 -455.495603827 Force two-norm initial, final = 1.92426 1.42195e-06 Force max component initial, final = 1.78838 1.0682e-06 Final line search alpha, max atom move = 1 1.0682e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3239 | 4.3239 | 4.3239 | 0.0 | 80.11 Neigh | 0.54608 | 0.54608 | 0.54608 | 0.0 | 10.12 Comm | 0.15546 | 0.15546 | 0.15546 | 0.0 | 2.88 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.02 Other | | 0.3708 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158541 -455.32152 -455.32152 529.96921 -434.49905 30.251455 1994.1552 -455.32152 0 158600 -455.32896 -455.32896 -20.212956 0.51149801 -32.459504 -28.690861 -455.32896 0 158700 -455.32908 -455.32908 -1.3113525 -5.079819 0.91291782 0.23284369 -455.32908 0 158800 -455.32909 -455.32909 1.9489395 3.1141301 2.1774745 0.55521396 -455.32909 0 158900 -455.32909 -455.32909 1.3787001 1.3651146 1.7137869 1.057199 -455.32909 0 159000 -455.32909 -455.32909 -0.018680263 -0.033229941 0.013748653 -0.036559501 -455.32909 0 159100 -455.32909 -455.32909 -0.013031949 -0.0038567462 -0.012552116 -0.022686985 -455.32909 0 159200 -455.32909 -455.32909 -0.0038218728 -0.0022785468 -0.00195558 -0.0072314916 -455.32909 0 159298 -455.32909 -455.32909 0.00018980365 0.00023194448 0.00017754456 0.00015992191 -455.32909 0 Loop time of 7.61467 on 1 procs for 757 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 = -455.321516985 -455.329089142 -455.329089142 Force two-norm initial, final = 1.74727 2.95408e-07 Force max component initial, final = 1.63382 1.90129e-07 Final line search alpha, max atom move = 1 1.90129e-07 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3273 | 6.3273 | 6.3273 | 0.0 | 83.09 Neigh | 0.46551 | 0.46551 | 0.46551 | 0.0 | 6.11 Comm | 0.20428 | 0.20428 | 0.20428 | 0.0 | 2.68 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0015314 | 0.0015314 | 0.0015314 | 0.0 | 0.02 Other | | 0.6158 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159298 -455.18054 -455.18054 319.88353 -576.80389 -98.684453 1635.1389 -455.18054 0 159300 -455.18106 -455.18106 320.7379 561.63586 423.71199 -23.134145 -455.18106 0 159400 -455.18577 -455.18577 6.1757998 -4.1086184 7.0433037 15.592714 -455.18577 0 159500 -455.1858 -455.1858 -2.7913985 -3.2807484 -2.8745866 -2.2188606 -455.1858 0 159600 -455.1858 -455.1858 -0.75555119 1.2896071 -3.6582305 0.10196985 -455.1858 0 159700 -455.1858 -455.1858 -0.53745203 -0.64545263 -0.31257653 -0.65432694 -455.1858 0 159800 -455.1858 -455.1858 -0.0022563038 -0.0018280093 -0.0014034479 -0.0035374542 -455.1858 0 159900 -455.1858 -455.1858 -3.0795448e-05 4.3402872e-05 -7.685584e-05 -5.8933376e-05 -455.1858 0 160000 -455.1858 -455.1858 -6.8367142e-07 -1.0004193e-06 5.0020889e-07 -1.5508038e-06 -455.1858 0 160100 -455.1858 -455.1858 2.7030524e-09 6.7474452e-08 -4.7366663e-08 -1.1998632e-08 -455.1858 0 160178 -455.1858 -455.1858 8.2391299e-09 1.4606236e-09 1.2638406e-08 1.061836e-08 -455.1858 0 Loop time of 8.58086 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.180539083 -455.18579905 -455.18579905 Force two-norm initial, final = 1.48507 1.82793e-11 Force max component initial, final = 1.34018 1.03607e-11 Final line search alpha, max atom move = 1 1.03607e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2918 | 7.2918 | 7.2918 | 0.0 | 84.98 Neigh | 0.25398 | 0.25398 | 0.25398 | 0.0 | 2.96 Comm | 0.26593 | 0.26593 | 0.26593 | 0.0 | 3.10 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.00 Modify | 0.02216 | 0.02216 | 0.02216 | 0.0 | 0.26 Other | | 0.7466 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 70 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160178 -455.06495 -455.06495 324.98118 -439.30499 -18.00092 1432.2494 -455.06495 0 160200 -455.0686 -455.0686 -8.8486289 -79.348935 45.289794 7.513254 -455.0686 0 160300 -455.06918 -455.06918 -9.3443305 -6.0769015 -3.6028023 -18.353288 -455.06918 0 160400 -455.06918 -455.06918 0.24866439 0.63219876 2.4472893 -2.3334949 -455.06918 0 160500 -455.06918 -455.06918 -0.51525627 -0.33724951 0.11876698 -1.3272863 -455.06918 0 160600 -455.06918 -455.06918 -0.0040740011 -0.018988754 -0.015958333 0.022725084 -455.06918 0 160700 -455.06918 -455.06918 -0.0023011488 -0.004641393 0.0015186684 -0.0037807219 -455.06918 0 160800 -455.06918 -455.06918 -1.8344286e-05 -2.2424498e-05 -4.5040903e-05 1.2432542e-05 -455.06918 0 160900 -455.06918 -455.06918 -9.9222423e-08 -1.3783099e-07 -1.1630806e-07 -4.3528224e-08 -455.06918 0 160998 -455.06918 -455.06918 3.0791673e-08 6.3150513e-08 3.7574974e-08 -8.3504676e-09 -455.06918 0 Loop time of 8.05526 on 1 procs for 820 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.064948374 -455.069178732 -455.069178732 Force two-norm initial, final = 1.27791 6.09587e-11 Force max component initial, final = 1.17419 5.17944e-11 Final line search alpha, max atom move = 1 5.17944e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.731 | 6.731 | 6.731 | 0.0 | 83.56 Neigh | 0.42267 | 0.42267 | 0.42267 | 0.0 | 5.25 Comm | 0.18556 | 0.18556 | 0.18556 | 0.0 | 2.30 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.022009 | 0.022009 | 0.022009 | 0.0 | 0.27 Other | | 0.6937 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160998 -454.9786 -454.9786 322.95054 -328.56876 5.1916292 1292.2288 -454.9786 0 161000 -454.97886 -454.97886 133.62551 255.72171 213.3586 -68.203779 -454.97886 0 161100 -454.98119 -454.98119 -4.0128598 -0.14002324 -13.370006 1.4714501 -454.98119 0 161200 -454.98121 -454.98121 0.62491823 -1.2596056 4.8856305 -1.7512702 -454.98121 0 161300 -454.98121 -454.98121 0.85193727 -0.97718638 3.9123496 -0.37935145 -454.98121 0 161400 -454.98121 -454.98121 0.0039300131 -0.0080108923 0.0037684805 0.016032451 -454.98121 0 161500 -454.98121 -454.98121 0.0011737667 0.002410913 0.00037260685 0.00073778029 -454.98121 0 161504 -454.98121 -454.98121 0.0024005569 0.001542547 0.00087990003 0.0047792237 -454.98121 0 Loop time of 5.18217 on 1 procs for 506 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 = -454.978595675 -454.981214582 -454.981214582 Force two-norm initial, final = 1.12864 4.64916e-06 Force max component initial, final = 1.05971 3.9191e-06 Final line search alpha, max atom move = 1 3.9191e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1436 | 4.1436 | 4.1436 | 0.0 | 79.96 Neigh | 0.48172 | 0.48172 | 0.48172 | 0.0 | 9.30 Comm | 0.15393 | 0.15393 | 0.15393 | 0.0 | 2.97 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.02 Other | | 0.4017 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24961 ave 24961 max 24961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24961 Ave neighs/atom = 215.181 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161504 -454.92046 -454.92046 132.80418 -255.0791 -38.728867 692.2205 -454.92046 0 161600 -454.92139 -454.92139 8.4459891 22.375879 0.33936105 2.6227274 -454.92139 0 161700 -454.9214 -454.9214 -0.43460721 0.40340321 -1.7754515 0.068226617 -454.9214 0 161800 -454.9214 -454.9214 0.016130594 0.090877908 0.010598323 -0.053084449 -454.9214 0 161900 -454.9214 -454.9214 1.2101731e-05 -1.9306196e-05 5.1608545e-05 4.002845e-06 -454.9214 0 161959 -454.9214 -454.9214 2.41279e-07 2.4102316e-07 2.4029982e-07 2.4251401e-07 -454.9214 0 Loop time of 4.50382 on 1 procs for 455 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 = -454.920457087 -454.921398491 -454.921398491 Force two-norm initial, final = 0.631678 6.0149e-10 Force max component initial, final = 0.567797 1.98915e-10 Final line search alpha, max atom move = 1 1.98915e-10 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6807 | 3.6807 | 3.6807 | 0.0 | 81.72 Neigh | 0.27519 | 0.27519 | 0.27519 | 0.0 | 6.11 Comm | 0.12456 | 0.12456 | 0.12456 | 0.0 | 2.77 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.02 Other | | 0.4223 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24965 ave 24965 max 24965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24965 Ave neighs/atom = 215.216 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161959 -454.89029 -454.89029 68.263462 -127.67274 -23.586152 356.04928 -454.89029 0 162000 -454.89054 -454.89054 7.3950096 -5.6482021 9.8699017 17.963329 -454.89054 0 162100 -454.89055 -454.89055 -2.7003597 -1.2793921 -3.291981 -3.5297059 -454.89055 0 162200 -454.89055 -454.89055 -0.13588791 0.099341856 -0.96512216 0.45811657 -454.89055 0 162300 -454.89055 -454.89055 -0.083189475 -0.047490222 -0.024194776 -0.17788343 -454.89055 0 162400 -454.89055 -454.89055 -0.0093266108 0.066313713 -0.0005023462 -0.093791199 -454.89055 0 162500 -454.89055 -454.89055 -4.4528342e-05 -0.00073372659 0.00042741654 0.00017272503 -454.89055 0 162600 -454.89055 -454.89055 -2.2297002e-07 -1.0267903e-06 1.7828579e-06 -1.4249776e-06 -454.89055 0 162700 -454.89055 -454.89055 -8.3109257e-07 -1.2408429e-06 -1.3887407e-06 1.363059e-07 -454.89055 0 162800 -454.89055 -454.89055 -4.2225017e-08 -8.5793318e-08 -8.8259188e-09 -3.2055814e-08 -454.89055 0 162843 -454.89055 -454.89055 -2.6424778e-08 -3.9207246e-08 -3.9236205e-08 -8.3088369e-10 -454.89055 0 Loop time of 8.42644 on 1 procs for 884 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.890292402 -454.890554262 -454.890554262 Force two-norm initial, final = 0.324737 5.4733e-11 Force max component initial, final = 0.292082 3.21885e-11 Final line search alpha, max atom move = 1 3.21885e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3978 | 7.3978 | 7.3978 | 0.0 | 87.79 Neigh | 0.14161 | 0.14161 | 0.14161 | 0.0 | 1.68 Comm | 0.21025 | 0.21025 | 0.21025 | 0.0 | 2.50 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0017309 | 0.0017309 | 0.0017309 | 0.0 | 0.02 Other | | 0.6747 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24961 ave 24961 max 24961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24961 Ave neighs/atom = 215.181 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162843 -454.88908 -454.88908 3.2584332 2.5114362 -9.8579863 17.12185 -454.88908 0 162900 -454.88909 -454.88909 0.88158885 0.19212286 5.140562 -2.6879183 -454.88909 0 163000 -454.88909 -454.88909 -0.3006904 -0.75261927 -0.80365487 0.65420293 -454.88909 0 163085 -454.88909 -454.88909 -0.0039060555 -0.029339973 0.015207353 0.0024144533 -454.88909 0 Loop time of 2.30438 on 1 procs for 242 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 = -454.889076132 -454.889093446 -454.889093446 Force two-norm initial, final = 0.0291539 4.48493e-05 Force max component initial, final = 0.0140465 2.40701e-05 Final line search alpha, max atom move = 1 2.40701e-05 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0662 | 2.0662 | 2.0662 | 0.0 | 89.66 Neigh | 0.025457 | 0.025457 | 0.025457 | 0.0 | 1.10 Comm | 0.033341 | 0.033341 | 0.033341 | 0.0 | 1.45 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.02 Other | | 0.1789 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163085 -454.91681 -454.91681 -60.949877 131.20325 3.6936499 -317.74654 -454.91681 0 163100 -454.91698 -454.91698 6.2700484 -17.743606 34.699941 1.8538109 -454.91698 0 163200 -454.91702 -454.91702 -6.2040102 -16.709515 5.9812368 -7.8837528 -454.91702 0 163300 -454.91702 -454.91702 1.3753838 0.01566416 1.0223219 3.0881652 -454.91702 0 163400 -454.91702 -454.91702 -0.0071063742 -0.11215566 -0.082771313 0.17360785 -454.91702 0 163437 -454.91702 -454.91702 -0.00083977737 -0.00081740462 0.0010754667 -0.0027773942 -454.91702 0 Loop time of 3.48725 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 = -454.916807178 -454.917022546 -454.917022546 Force two-norm initial, final = 0.294291 5.09975e-06 Force max component initial, final = 0.260675 2.27858e-06 Final line search alpha, max atom move = 1 2.27858e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9549 | 2.9549 | 2.9549 | 0.0 | 84.73 Neigh | 0.19367 | 0.19367 | 0.19367 | 0.0 | 5.55 Comm | 0.15511 | 0.15511 | 0.15511 | 0.0 | 4.45 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.02 Other | | 0.1827 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163437 -454.97311 -454.97311 -123.14316 254.44156 18.219933 -642.09096 -454.97311 0 163500 -454.97391 -454.97391 -42.345888 -55.703202 -49.979163 -21.355299 -454.97391 0 163600 -454.97394 -454.97394 -0.98320953 0.3226117 -0.06151211 -3.2107282 -454.97394 0 163700 -454.97395 -454.97395 0.037716718 -0.68613309 0.50586703 0.29341621 -454.97395 0 163800 -454.97395 -454.97395 -0.0034979439 -0.0054110511 -0.0042541527 -0.00082862805 -454.97395 0 163891 -454.97395 -454.97395 2.301852e-06 -7.1436593e-06 2.0539106e-05 -6.4898904e-06 -454.97395 0 Loop time of 4.4587 on 1 procs for 454 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 = -454.973107247 -454.973945624 -454.973945624 Force two-norm initial, final = 0.590323 2.25311e-08 Force max component initial, final = 0.526738 1.6848e-08 Final line search alpha, max atom move = 1 1.6848e-08 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6667 | 3.6667 | 3.6667 | 0.0 | 82.24 Neigh | 0.24453 | 0.24453 | 0.24453 | 0.0 | 5.48 Comm | 0.12435 | 0.12435 | 0.12435 | 0.0 | 2.79 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.00 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.02 Other | | 0.4221 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163891 -455.05716 -455.05716 -182.06715 368.03074 34.987869 -949.22007 -455.05716 0 163900 -455.05847 -455.05847 -203.23663 -44.443716 -374.48545 -190.78072 -455.05847 0 164000 -455.05899 -455.05899 15.267357 -6.1951025 25.250445 26.746727 -455.05899 0 164100 -455.05903 -455.05903 -3.371744 -2.1161844 -6.6060862 -1.3929615 -455.05903 0 164200 -455.05904 -455.05904 1.176462 2.7250753 -4.9205077 5.7248183 -455.05904 0 164300 -455.05904 -455.05904 0.066297404 -0.47257599 0.25430661 0.41716159 -455.05904 0 164400 -455.05904 -455.05904 -0.41296015 -0.30051978 -0.42365037 -0.51471029 -455.05904 0 164500 -455.05904 -455.05904 -0.041728623 -0.10450383 -0.19495313 0.17427109 -455.05904 0 164600 -455.05904 -455.05904 -0.49612248 0.084574769 -0.59358061 -0.97936159 -455.05904 0 164700 -455.05904 -455.05904 -0.0012263208 -0.017073941 0.011440593 0.0019543854 -455.05904 0 164800 -455.05904 -455.05904 -0.00025569092 -0.00040659072 -0.00026475642 -9.5725631e-05 -455.05904 0 164900 -455.05904 -455.05904 -2.226082e-07 1.8944138e-07 -5.4189581e-07 -3.1537018e-07 -455.05904 0 165000 -455.05904 -455.05904 1.1042134e-08 2.3073572e-07 -1.4193016e-07 -5.5679155e-08 -455.05904 0 165100 -455.05904 -455.05904 3.4958213e-09 1.1256933e-08 1.654592e-08 -1.7315389e-08 -455.05904 0 165107 -455.05904 -455.05904 -1.1622569e-08 -2.8796294e-08 -6.6591842e-09 5.8777061e-10 -455.05904 0 Loop time of 11.8507 on 1 procs for 1216 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.057160316 -455.059038871 -455.059038871 Force two-norm initial, final = 0.870336 2.96735e-11 Force max component initial, final = 0.778611 2.36137e-11 Final line search alpha, max atom move = 1 2.36137e-11 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.014 | 10.014 | 10.014 | 0.0 | 84.50 Neigh | 0.47859 | 0.47859 | 0.47859 | 0.0 | 4.04 Comm | 0.4235 | 0.4235 | 0.4235 | 0.0 | 3.57 Output | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.00 Modify | 0.0024593 | 0.0024593 | 0.0024593 | 0.0 | 0.02 Other | | 0.932 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24989 ave 24989 max 24989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24989 Ave neighs/atom = 215.422 Neighbor list builds = 100 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165107 -455.16983 -455.16983 -337.64727 361.98824 49.899462 -1424.8295 -455.16983 0 165200 -455.17349 -455.17349 43.246181 71.451766 11.612728 46.674048 -455.17349 0 165300 -455.17353 -455.17353 2.3803977 4.3880675 5.0229476 -2.2698221 -455.17353 0 165400 -455.17353 -455.17353 -0.30753669 -0.63243791 -0.54287986 0.2527077 -455.17353 0 165500 -455.17353 -455.17353 -0.096857533 -0.058820518 -0.1717713 -0.059980778 -455.17353 0 165600 -455.17353 -455.17353 -0.024051261 -0.17481713 0.05386314 0.048800209 -455.17353 0 165700 -455.17353 -455.17353 0.027016363 0.16759479 -0.07906113 -0.0074845727 -455.17353 0 165771 -455.17353 -455.17353 -0.026995153 -0.0036422211 0.034405678 -0.11174892 -455.17353 0 Loop time of 6.64018 on 1 procs for 664 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 = -455.169833094 -455.173534649 -455.173534649 Force two-norm initial, final = 1.24946 0.000119423 Force max component initial, final = 1.16852 9.16524e-05 Final line search alpha, max atom move = 1 9.16524e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.598 | 5.598 | 5.598 | 0.0 | 84.30 Neigh | 0.33188 | 0.33188 | 0.33188 | 0.0 | 5.00 Comm | 0.21904 | 0.21904 | 0.21904 | 0.0 | 3.30 Output | 0.020538 | 0.020538 | 0.020538 | 0.0 | 0.31 Modify | 0.001313 | 0.001313 | 0.001313 | 0.0 | 0.02 Other | | 0.4695 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24978 ave 24978 max 24978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24978 Ave neighs/atom = 215.328 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165771 -455.31132 -455.31132 -492.51832 334.97295 64.46368 -1876.9916 -455.31132 0 165800 -455.31685 -455.31685 -17.880287 -272.07841 73.045841 145.3917 -455.31685 0 165900 -455.31747 -455.31747 -1.8089547 -2.8106284 -4.950144 2.3339083 -455.31747 0 166000 -455.31748 -455.31748 4.0656041 -0.25565261 -1.288296 13.740761 -455.31748 0 166100 -455.31748 -455.31748 0.95310109 0.74144783 1.8539637 0.26389173 -455.31748 0 166200 -455.31748 -455.31748 -0.20801982 -0.4220986 0.41377216 -0.61573303 -455.31748 0 166300 -455.31748 -455.31748 0.0006787393 0.0010698256 0.054256703 -0.053290311 -455.31748 0 166328 -455.31748 -455.31748 -0.094158727 -0.1179152 -0.1566353 -0.0079256766 -455.31748 0 Loop time of 5.73482 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 = -455.311319645 -455.317483823 -455.317483823 Force two-norm initial, final = 1.61646 0.000164687 Force max component initial, final = 1.53895 0.000128383 Final line search alpha, max atom move = 1 0.000128383 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4477 | 4.4477 | 4.4477 | 0.0 | 77.56 Neigh | 0.53452 | 0.53452 | 0.53452 | 0.0 | 9.32 Comm | 0.13322 | 0.13322 | 0.13322 | 0.0 | 2.32 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.02147 | 0.02147 | 0.02147 | 0.0 | 0.37 Other | | 0.5976 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24986 ave 24986 max 24986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24986 Ave neighs/atom = 215.397 Neighbor list builds = 99 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166328 -455.48017 -455.48017 -483.81133 322.84513 95.565334 -1869.8444 -455.48017 0 166400 -455.487 -455.487 3.616567 5.96807 9.5663445 -4.6847134 -455.487 0 166500 -455.48719 -455.48719 2.0168035 -0.61927728 3.7427066 2.9269813 -455.48719 0 166600 -455.48719 -455.48719 2.487982 3.2960683 -4.1347311 8.3026089 -455.48719 0 166700 -455.48719 -455.48719 -0.29599245 -0.093701889 -0.36283718 -0.43143827 -455.48719 0 166800 -455.48719 -455.48719 -0.11617625 -0.1889148 0.0080060408 -0.16761999 -455.48719 0 166878 -455.48719 -455.48719 -0.045386556 -0.18333398 0.041689573 0.0054847346 -455.48719 0 Loop time of 5.4974 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 = -455.480169312 -455.487193319 -455.487193319 Force two-norm initial, final = 1.62432 0.000154529 Force max component initial, final = 1.53252 0.000150188 Final line search alpha, max atom move = 1 0.000150188 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6013 | 4.6013 | 4.6013 | 0.0 | 83.70 Neigh | 0.29438 | 0.29438 | 0.29438 | 0.0 | 5.35 Comm | 0.2816 | 0.2816 | 0.2816 | 0.0 | 5.12 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.02 Other | | 0.3188 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166878 -455.67039 -455.67039 -496.28348 397.32965 82.117365 -1968.2974 -455.67039 0 166900 -455.67772 -455.67772 37.326285 262.61818 -300.30286 149.66354 -455.67772 0 167000 -455.67871 -455.67871 -1.085381 -0.70372455 -1.3065655 -1.2458529 -455.67871 0 167100 -455.67871 -455.67871 3.1162397 -0.53011181 7.9387352 1.9400958 -455.67871 0 167200 -455.67871 -455.67871 -0.28280474 -0.13184354 0.39346474 -1.1100354 -455.67871 0 167300 -455.67871 -455.67871 0.0009049006 -0.024144608 -0.014834074 0.041693384 -455.67871 0 167400 -455.67871 -455.67871 -1.7023387e-05 6.498285e-06 -0.00010084408 4.327563e-05 -455.67871 0 167500 -455.67871 -455.67871 -4.4169698e-07 9.3831676e-07 -1.7115269e-06 -5.5188085e-07 -455.67871 0 167600 -455.67871 -455.67871 -9.0433155e-09 -1.2220589e-08 -1.9852825e-08 4.9434672e-09 -455.67871 0 167603 -455.67871 -455.67871 5.66432e-10 -3.9830093e-09 -1.8381037e-10 5.8661156e-09 -455.67871 0 Loop time of 7.18458 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 = -455.670390339 -455.67871437 -455.67871437 Force two-norm initial, final = 1.72319 6.68736e-12 Force max component initial, final = 1.61262 4.80656e-12 Final line search alpha, max atom move = 1 4.80656e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.964 | 5.964 | 5.964 | 0.0 | 83.01 Neigh | 0.34495 | 0.34495 | 0.34495 | 0.0 | 4.80 Comm | 0.21773 | 0.21773 | 0.21773 | 0.0 | 3.03 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0014696 | 0.0014696 | 0.0014696 | 0.0 | 0.02 Other | | 0.6561 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167603 -455.87441 -455.87441 -424.88331 567.12683 190.32397 -2032.1007 -455.87441 0 167700 -455.88345 -455.88345 13.116168 33.947271 -43.781957 49.183191 -455.88345 0 167800 -455.88357 -455.88357 -10.559929 -12.771337 -1.1740346 -17.734416 -455.88357 0 167900 -455.88358 -455.88358 -3.802121 3.253354 -3.5037027 -11.156014 -455.88358 0 168000 -455.88358 -455.88358 -0.52628341 -2.0733665 2.0248159 -1.5302996 -455.88358 0 168100 -455.88358 -455.88358 0.3928818 0.60463463 0.306379 0.26763178 -455.88358 0 168200 -455.88358 -455.88358 -0.0065762144 -0.0091684288 -0.0041926167 -0.0063675978 -455.88358 0 168300 -455.88358 -455.88358 -0.00033296769 -0.00018291287 -0.00046974396 -0.00034624625 -455.88358 0 168400 -455.88358 -455.88358 2.0452293e-08 9.0752655e-09 5.6428662e-08 -4.1470484e-09 -455.88358 0 168428 -455.88358 -455.88358 -2.8995828e-08 -2.4190601e-08 -4.7523365e-08 -1.5273519e-08 -455.88358 0 Loop time of 8.44843 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 = -455.874413111 -455.883584413 -455.883584413 Force two-norm initial, final = 1.81426 5.32704e-11 Force max component initial, final = 1.66429 3.89112e-11 Final line search alpha, max atom move = 1 3.89112e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8042 | 6.8042 | 6.8042 | 0.0 | 80.54 Neigh | 0.70072 | 0.70072 | 0.70072 | 0.0 | 8.29 Comm | 0.27155 | 0.27155 | 0.27155 | 0.0 | 3.21 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.022025 | 0.022025 | 0.022025 | 0.0 | 0.26 Other | | 0.6496 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 143 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168428 -456.08314 -456.08314 -427.82282 509.28873 250.97021 -2043.7274 -456.08314 0 168500 -456.09252 -456.09252 -21.379721 -88.472686 -67.924184 92.257707 -456.09252 0 168600 -456.09271 -456.09271 1.9638258 1.2958438 4.9771223 -0.3814886 -456.09271 0 168700 -456.09271 -456.09271 -2.6279524 -2.4891576 -1.8433396 -3.55136 -456.09271 0 168800 -456.09271 -456.09271 -0.5565173 1.4018139 -3.2946964 0.22333066 -456.09271 0 168900 -456.09271 -456.09271 -0.047623621 -0.09899973 -0.000652494 -0.04321864 -456.09271 0 169000 -456.09271 -456.09271 -0.002385301 -0.0077697847 0.0011723362 -0.00055845438 -456.09271 0 169100 -456.09271 -456.09271 -9.172627e-05 -0.00021416549 0.00017546831 -0.00023648162 -456.09271 0 169200 -456.09271 -456.09271 4.6679797e-07 7.0696352e-07 3.8303411e-07 3.1039626e-07 -456.09271 0 169300 -456.09271 -456.09271 3.7076314e-08 1.319429e-08 7.9069484e-09 9.0127705e-08 -456.09271 0 169329 -456.09271 -456.09271 -4.0772713e-10 -1.0123517e-08 1.5434443e-08 -6.5341075e-09 -456.09271 0 Loop time of 8.81454 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.083137312 -456.092708427 -456.092708427 Force two-norm initial, final = 1.81871 1.70002e-11 Force max component initial, final = 1.67329 1.26332e-11 Final line search alpha, max atom move = 1 1.26332e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2002 | 7.2002 | 7.2002 | 0.0 | 81.69 Neigh | 0.38628 | 0.38628 | 0.38628 | 0.0 | 4.38 Comm | 0.36513 | 0.36513 | 0.36513 | 0.0 | 4.14 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.0017743 | 0.0017743 | 0.0017743 | 0.0 | 0.02 Other | | 0.8608 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169329 -456.28694 -456.28694 -411.03785 404.78326 323.21443 -1961.1112 -456.28694 0 169400 -456.29584 -456.29584 36.988511 75.182041 23.096893 12.6866 -456.29584 0 169500 -456.29603 -456.29603 -8.077195 1.9833657 -0.087708587 -26.127242 -456.29603 0 169600 -456.29603 -456.29603 -0.51000951 -4.8597544 4.9154833 -1.5857575 -456.29603 0 169700 -456.29603 -456.29603 -1.2020977 -0.7563609 -1.9087856 -0.94114646 -456.29603 0 169800 -456.29603 -456.29603 -0.0083131123 -0.0090031547 0.024199261 -0.040135443 -456.29603 0 169900 -456.29603 -456.29603 -0.0023886908 0.00095695231 -0.0047793311 -0.0033436937 -456.29603 0 169916 -456.29603 -456.29603 -0.00094996477 0.00054566608 -0.0022169891 -0.0011785713 -456.29603 0 Loop time of 5.936 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 = -456.286941001 -456.296031576 -456.296031576 Force two-norm initial, final = 1.74116 2.62504e-06 Force max component initial, final = 1.60516 1.81404e-06 Final line search alpha, max atom move = 1 1.81404e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8901 | 4.8901 | 4.8901 | 0.0 | 82.38 Neigh | 0.46009 | 0.46009 | 0.46009 | 0.0 | 7.75 Comm | 0.13382 | 0.13382 | 0.13382 | 0.0 | 2.25 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.02 Other | | 0.4506 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25073 ave 25073 max 25073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25073 Ave neighs/atom = 216.147 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169916 -456.47438 -456.47438 -372.37567 253.99415 405.8148 -1776.936 -456.47438 0 170000 -456.48188 -456.48188 -48.314378 -28.78155 -47.65183 -68.509753 -456.48188 0 170100 -456.48207 -456.48207 -0.81433145 -0.99701951 0.00066519291 -1.44664 -456.48207 0 170200 -456.48207 -456.48207 0.17589987 0.16107924 0.29176508 0.074855286 -456.48207 0 170300 -456.48207 -456.48207 0.29132462 0.64932102 -0.35645556 0.5811084 -456.48207 0 170400 -456.48207 -456.48207 0.0024130449 0.0058338804 -0.016136373 0.017541628 -456.48207 0 170437 -456.48207 -456.48207 -0.00011507686 -2.38153e-05 8.4611286e-06 -0.00032987642 -456.48207 0 Loop time of 5.5842 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 = -456.474382447 -456.482071591 -456.482071591 Force two-norm initial, final = 1.58099 3.62711e-07 Force max component initial, final = 1.45401 2.69989e-07 Final line search alpha, max atom move = 1 2.69989e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1683 | 4.1683 | 4.1683 | 0.0 | 74.64 Neigh | 0.66793 | 0.66793 | 0.66793 | 0.0 | 11.96 Comm | 0.21168 | 0.21168 | 0.21168 | 0.0 | 3.79 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.02 Other | | 0.5352 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4786 ave 4786 max 4786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 144 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170437 -456.63382 -456.63382 -281.06242 141.29089 442.46736 -1426.9455 -456.63382 0 170500 -456.63911 -456.63911 -9.679892 12.916267 -2.5579158 -39.398027 -456.63911 0 170600 -456.63925 -456.63925 -13.495138 -22.513289 -7.1725786 -10.799545 -456.63925 0 170700 -456.63925 -456.63925 -0.051761784 -0.23599415 0.1771178 -0.096409004 -456.63925 0 170800 -456.63925 -456.63925 0.0076926185 -0.0012629172 -0.017479983 0.041820755 -456.63925 0 170864 -456.63925 -456.63925 -0.024482171 -0.027745336 -0.014903868 -0.030797308 -456.63925 0 Loop time of 4.52235 on 1 procs for 427 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 = -456.633823976 -456.639249162 -456.639249162 Force two-norm initial, final = 1.2936 3.69533e-05 Force max component initial, final = 1.16733 2.51991e-05 Final line search alpha, max atom move = 1 2.51991e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5021 | 3.5021 | 3.5021 | 0.0 | 77.44 Neigh | 0.54709 | 0.54709 | 0.54709 | 0.0 | 12.10 Comm | 0.17552 | 0.17552 | 0.17552 | 0.0 | 3.88 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.021348 | 0.021348 | 0.021348 | 0.0 | 0.47 Other | | 0.2761 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170864 -456.75696 -456.75696 -178.70395 50.811581 472.3965 -1059.3199 -456.75696 0 170900 -456.75979 -456.75979 -92.798997 -115.9382 -85.752833 -76.705956 -456.75979 0 171000 -456.76007 -456.76007 -0.058000974 -4.1743177 9.7196338 -5.7193191 -456.76007 0 171100 -456.76007 -456.76007 1.0383753 -3.1502573 2.7677475 3.4976355 -456.76007 0 171200 -456.76008 -456.76008 0.28932434 0.33976607 0.55338602 -0.025179059 -456.76008 0 171300 -456.76008 -456.76008 -0.31860107 -0.399897 -0.289312 -0.26659422 -456.76008 0 171400 -456.76008 -456.76008 -0.011475331 0.054339926 -0.042275041 -0.046490879 -456.76008 0 171500 -456.76008 -456.76008 0.068146366 0.1464141 0.11708151 -0.059056504 -456.76008 0 171600 -456.76008 -456.76008 0.042643976 0.068348065 0.066531014 -0.0069471501 -456.76008 0 171700 -456.76008 -456.76008 -0.00087401905 -0.00057307181 -0.00041782959 -0.0016311558 -456.76008 0 171800 -456.76008 -456.76008 1.5540685e-06 -2.9901407e-07 -1.0719299e-07 5.0684125e-06 -456.76008 0 171818 -456.76008 -456.76008 4.5617662e-07 1.5729861e-06 2.3676675e-06 -2.5721237e-06 -456.76008 0 Loop time of 9.27919 on 1 procs for 954 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 = -456.756955008 -456.760076391 -456.760076391 Force two-norm initial, final = 0.999057 4.87181e-09 Force max component initial, final = 0.866406 2.10408e-09 Final line search alpha, max atom move = 1 2.10408e-09 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6885 | 7.6885 | 7.6885 | 0.0 | 82.86 Neigh | 0.43873 | 0.43873 | 0.43873 | 0.0 | 4.73 Comm | 0.38789 | 0.38789 | 0.38789 | 0.0 | 4.18 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.0019386 | 0.0019386 | 0.0019386 | 0.0 | 0.02 Other | | 0.7617 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171818 -456.83758 -456.83758 -34.517546 -187.27068 659.39311 -575.67507 -456.83758 0 171900 -456.83872 -456.83872 -8.59702 -1.6220236 -2.6355856 -21.533451 -456.83872 0 172000 -456.83875 -456.83875 -3.7107532 0.68828554 -5.5392977 -6.2812475 -456.83875 0 172100 -456.83875 -456.83875 -0.95744747 -0.14016158 1.0486497 -3.7808306 -456.83875 0 172200 -456.83875 -456.83875 0.017465399 0.095476604 0.11225662 -0.15533702 -456.83875 0 172300 -456.83875 -456.83875 7.1061988e-05 0.00056983644 -0.00035851225 1.8617725e-06 -456.83875 0 172400 -456.83875 -456.83875 2.4288049e-07 -3.540793e-07 -3.7615276e-07 1.4588735e-06 -456.83875 0 172500 -456.83875 -456.83875 3.0591709e-09 -1.3798255e-08 1.25449e-08 1.0430868e-08 -456.83875 0 172509 -456.83875 -456.83875 7.8794375e-09 1.5838258e-08 1.7048777e-09 6.0951773e-09 -456.83875 0 Loop time of 6.91271 on 1 procs for 691 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.837584559 -456.838749265 -456.838749265 Force two-norm initial, final = 0.757284 1.60925e-11 Force max component initial, final = 0.539241 1.29531e-11 Final line search alpha, max atom move = 1 1.29531e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7282 | 5.7282 | 5.7282 | 0.0 | 82.86 Neigh | 0.39242 | 0.39242 | 0.39242 | 0.0 | 5.68 Comm | 0.2328 | 0.2328 | 0.2328 | 0.0 | 3.37 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.00 Modify | 0.0013988 | 0.0013988 | 0.0013988 | 0.0 | 0.02 Other | | 0.5576 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172509 -456.87205 -456.87205 24.65102 -422.30337 717.99925 -221.74282 -456.87205 0 172600 -456.87234 -456.87234 -4.8516894 -5.8288926 -6.4738605 -2.2523151 -456.87234 0 172700 -456.87235 -456.87235 1.4953465 -0.32676208 1.6814132 3.1313883 -456.87235 0 172800 -456.87235 -456.87235 0.11781325 -0.031984162 -0.083016238 0.46844014 -456.87235 0 172900 -456.87235 -456.87235 -0.0233427 -0.08581182 0.031879348 -0.016095628 -456.87235 0 173000 -456.87235 -456.87235 2.8132536e-06 -7.520923e-07 6.9693622e-06 2.222491e-06 -456.87235 0 173100 -456.87235 -456.87235 3.3249334e-08 -2.1716432e-08 2.4062054e-08 9.7402381e-08 -456.87235 0 173200 -456.87235 -456.87235 1.7630826e-09 3.1017638e-09 8.2206336e-10 1.3654206e-09 -456.87235 0 173298 -456.87235 -456.87235 -1.8201464e-09 -9.2807908e-09 -3.6605708e-09 7.4809223e-09 -456.87235 0 Loop time of 7.55086 on 1 procs for 789 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 = -456.872046644 -456.87234711 -456.87234711 Force two-norm initial, final = 0.709685 1.03845e-11 Force max component initial, final = 0.587154 7.59109e-12 Final line search alpha, max atom move = 1 7.59109e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3854 | 6.3854 | 6.3854 | 0.0 | 84.57 Neigh | 0.19531 | 0.19531 | 0.19531 | 0.0 | 2.59 Comm | 0.23882 | 0.23882 | 0.23882 | 0.0 | 3.16 Output | 0.020659 | 0.020659 | 0.020659 | 0.0 | 0.27 Modify | 0.0015607 | 0.0015607 | 0.0015607 | 0.0 | 0.02 Other | | 0.7091 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25083 ave 25083 max 25083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25083 Ave neighs/atom = 216.233 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173298 -456.86504 -456.86504 -18.690689 -701.4514 635.24278 10.136552 -456.86504 0 173300 -456.8652 -456.8652 -15.433997 16.153573 -45.197962 -17.257601 -456.8652 0 173400 -456.86521 -456.86521 -0.0088377685 0.083378836 -0.08576528 -0.024126861 -456.86521 0 173500 -456.86521 -456.86521 -0.0010565857 0.0085596948 -0.023581471 0.011852019 -456.86521 0 173600 -456.86521 -456.86521 8.9095965e-06 0.00012585462 -0.0001396839 4.0558075e-05 -456.86521 0 173700 -456.86521 -456.86521 3.4881734e-08 -4.2728619e-07 6.0746316e-07 -7.5531758e-08 -456.86521 0 173800 -456.86521 -456.86521 4.1744357e-08 5.0444393e-10 7.6244802e-08 4.8483825e-08 -456.86521 0 173834 -456.86521 -456.86521 -6.2330746e-09 -1.2664606e-08 3.6929668e-08 -4.2964286e-08 -456.86521 0 Loop time of 5.02082 on 1 procs for 536 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 = -456.86504027 -456.86521135 -456.86521135 Force two-norm initial, final = 0.774475 5.00025e-11 Force max component initial, final = 0.573629 3.51345e-11 Final line search alpha, max atom move = 1 3.51345e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4195 | 4.4195 | 4.4195 | 0.0 | 88.02 Neigh | 0.023775 | 0.023775 | 0.023775 | 0.0 | 0.47 Comm | 0.20676 | 0.20676 | 0.20676 | 0.0 | 4.12 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.02154 | 0.02154 | 0.02154 | 0.0 | 0.43 Other | | 0.349 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173834 -456.81261 -456.81261 -49.651583 -128.41748 -351.2797 330.74243 -456.81261 0 173900 -456.81303 -456.81303 -4.6252666 0.69741479 5.162069 -19.735284 -456.81303 0 174000 -456.81304 -456.81304 -0.11314477 -0.50675909 -0.14581429 0.31313905 -456.81304 0 174100 -456.81304 -456.81304 -0.043711433 0.010683329 -0.079166294 -0.062651335 -456.81304 0 174200 -456.81304 -456.81304 -0.056162822 -0.016503388 -0.095881366 -0.056103713 -456.81304 0 174300 -456.81304 -456.81304 3.469474e-05 -0.00012389492 -5.9578827e-05 0.00028755797 -456.81304 0 174400 -456.81304 -456.81304 1.0777368e-07 7.6829553e-08 1.3092214e-07 1.1556934e-07 -456.81304 0 174452 -456.81304 -456.81304 2.5417133e-08 5.2980098e-08 1.5757069e-08 7.5142323e-09 -456.81304 0 Loop time of 5.96754 on 1 procs for 618 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 = -456.812610338 -456.813036019 -456.813036019 Force two-norm initial, final = 0.426818 6.22835e-11 Force max component initial, final = 0.287265 4.33251e-11 Final line search alpha, max atom move = 1 4.33251e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1976 | 5.1976 | 5.1976 | 0.0 | 87.10 Neigh | 0.21049 | 0.21049 | 0.21049 | 0.0 | 3.53 Comm | 0.054343 | 0.054343 | 0.054343 | 0.0 | 0.91 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.017535 | 0.017535 | 0.017535 | 0.0 | 0.29 Other | | 0.4873 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174452 -456.76356 -456.76356 2.9144211 -968.76851 580.61955 396.89222 -456.76356 0 174500 -456.76426 -456.76426 40.253861 16.876771 44.506121 59.378692 -456.76426 0 174600 -456.76428 -456.76428 2.3043885 2.6144931 1.872785 2.4258873 -456.76428 0 174700 -456.76428 -456.76428 0.15524094 -0.58839331 0.56780088 0.48631524 -456.76428 0 174800 -456.76428 -456.76428 0.17118686 -0.027683522 -0.38900074 0.93024484 -456.76428 0 174900 -456.76428 -456.76428 0.068389861 -0.19504155 -0.00040304144 0.40061417 -456.76428 0 174989 -456.76428 -456.76428 0.00074655399 0.0061661996 -0.0013235156 -0.0026030221 -456.76428 0 Loop time of 5.17617 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 = -456.763558837 -456.764277469 -456.764277469 Force two-norm initial, final = 0.987703 6.04008e-06 Force max component initial, final = 0.792206 5.04433e-06 Final line search alpha, max atom move = 1 5.04433e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4604 | 4.4604 | 4.4604 | 0.0 | 86.17 Neigh | 0.1805 | 0.1805 | 0.1805 | 0.0 | 3.49 Comm | 0.22155 | 0.22155 | 0.22155 | 0.0 | 4.28 Output | 0.02059 | 0.02059 | 0.02059 | 0.0 | 0.40 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.02 Other | | 0.2921 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174989 -456.69367 -456.69367 142.76344 -879.58176 628.1283 679.74377 -456.69367 0 175000 -456.69474 -456.69474 -63.376447 -260.31582 -80.717133 150.90361 -456.69474 0 175100 -456.69498 -456.69498 1.2025348 -1.4476646 5.9609711 -0.90570204 -456.69498 0 175200 -456.69498 -456.69498 0.74574195 -0.48306031 1.6835425 1.0367437 -456.69498 0 175249 -456.69498 -456.69498 -0.029805648 -0.057125307 -0.016104357 -0.016187278 -456.69498 0 Loop time of 2.63987 on 1 procs for 260 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 = -456.693665172 -456.694981928 -456.694981928 Force two-norm initial, final = 1.06131 8.57595e-05 Force max component initial, final = 0.719276 4.67346e-05 Final line search alpha, max atom move = 1 4.67346e-05 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0705 | 2.0705 | 2.0705 | 0.0 | 78.43 Neigh | 0.23205 | 0.23205 | 0.23205 | 0.0 | 8.79 Comm | 0.093834 | 0.093834 | 0.093834 | 0.0 | 3.55 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.02 Other | | 0.2429 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 Neighbor list builds = 44 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175249 -456.61351 -456.61351 168.59963 -839.53493 569.624 775.70981 -456.61351 0 175300 -456.61506 -456.61506 23.409504 23.998663 -38.784146 85.013995 -456.61506 0 175400 -456.61509 -456.61509 -4.2503909 -5.7945613 -7.7376474 0.78103605 -456.61509 0 175500 -456.61509 -456.61509 0.028827242 -1.1521819 -0.24870456 1.4873682 -456.61509 0 175600 -456.61509 -456.61509 0.0013764872 -0.0038392373 0.0012532032 0.0067154957 -456.61509 0 175700 -456.61509 -456.61509 2.0510953e-05 -2.1369196e-05 5.0323506e-05 3.2578548e-05 -456.61509 0 175800 -456.61509 -456.61509 -4.8740307e-09 -1.240954e-08 4.6270871e-09 -6.8396397e-09 -456.61509 0 175885 -456.61509 -456.61509 1.0823914e-09 8.31266e-09 -2.6695325e-09 -2.3959534e-09 -456.61509 0 Loop time of 6.31786 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 = -456.613510032 -456.615093788 -456.615093788 Force two-norm initial, final = 1.06621 1.76926e-11 Force max component initial, final = 0.686585 6.80111e-12 Final line search alpha, max atom move = 1 6.80111e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1089 | 5.1089 | 5.1089 | 0.0 | 80.86 Neigh | 0.43885 | 0.43885 | 0.43885 | 0.0 | 6.95 Comm | 0.15536 | 0.15536 | 0.15536 | 0.0 | 2.46 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0012701 | 0.0012701 | 0.0012701 | 0.0 | 0.02 Other | | 0.6133 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175885 -456.53365 -456.53365 202.87343 -666.47819 490.94249 784.156 -456.53365 0 175900 -456.53496 -456.53496 15.423699 29.630991 5.2489759 11.391131 -456.53496 0 176000 -456.53517 -456.53517 -7.0772279 -9.5342472 -6.7439502 -4.9534862 -456.53517 0 176100 -456.53518 -456.53518 0.9776652 1.427676 -0.24284034 1.7481599 -456.53518 0 176200 -456.53518 -456.53518 -0.87901974 -0.57583007 0.60490972 -2.6661389 -456.53518 0 176300 -456.53518 -456.53518 0.042363439 0.035303977 0.027803002 0.063983338 -456.53518 0 176400 -456.53518 -456.53518 0.0010567385 -1.4512236e-05 0.00067196175 0.0025127661 -456.53518 0 176500 -456.53518 -456.53518 4.4792873e-05 -4.947776e-06 1.5982562e-05 0.00012334383 -456.53518 0 176600 -456.53518 -456.53518 2.3255168e-06 1.7418489e-06 2.2190717e-06 3.0156296e-06 -456.53518 0 176700 -456.53518 -456.53518 -2.9539925e-08 9.7380133e-09 -2.1615408e-08 -7.6742382e-08 -456.53518 0 176794 -456.53518 -456.53518 1.265758e-09 1.9066485e-09 7.7612883e-10 1.1144967e-09 -456.53518 0 Loop time of 8.83772 on 1 procs for 909 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.533654428 -456.535176346 -456.535176346 Force two-norm initial, final = 0.956886 3.48359e-12 Force max component initial, final = 0.641358 1.56002e-12 Final line search alpha, max atom move = 1 1.56002e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5436 | 7.5436 | 7.5436 | 0.0 | 85.36 Neigh | 0.34713 | 0.34713 | 0.34713 | 0.0 | 3.93 Comm | 0.28742 | 0.28742 | 0.28742 | 0.0 | 3.25 Output | 0.016965 | 0.016965 | 0.016965 | 0.0 | 0.19 Modify | 0.018046 | 0.018046 | 0.018046 | 0.0 | 0.20 Other | | 0.6246 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176794 -456.46349 -456.46349 120.14428 -642.85568 322.594 680.69452 -456.46349 0 176800 -456.46426 -456.46426 34.789144 51.552583 41.616566 11.198283 -456.46426 0 176900 -456.46463 -456.46463 -2.2207953 -2.6097577 -1.1843706 -2.8682578 -456.46463 0 177000 -456.46463 -456.46463 -0.94359398 -0.77412175 -2.7071939 0.65053375 -456.46463 0 177100 -456.46463 -456.46463 0.012379886 -0.23721024 0.13955271 0.13479719 -456.46463 0 177200 -456.46463 -456.46463 -0.058358273 -0.10936297 -0.22139724 0.1556854 -456.46463 0 177300 -456.46463 -456.46463 -0.05136702 -0.060182338 -0.051403131 -0.042515592 -456.46463 0 177301 -456.46463 -456.46463 0.0018163979 -0.0019020328 -0.011267088 0.018618315 -456.46463 0 Loop time of 4.97908 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 = -456.463492189 -456.464631803 -456.464631803 Force two-norm initial, final = 0.830673 2.0058e-05 Force max component initial, final = 0.556804 1.52284e-05 Final line search alpha, max atom move = 1 1.52284e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2344 | 4.2344 | 4.2344 | 0.0 | 85.04 Neigh | 0.25121 | 0.25121 | 0.25121 | 0.0 | 5.05 Comm | 0.2002 | 0.2002 | 0.2002 | 0.0 | 4.02 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.021424 | 0.021424 | 0.021424 | 0.0 | 0.43 Other | | 0.2716 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177301 -456.40841 -456.40841 -5.9133355 -535.83477 244.18906 273.9057 -456.40841 0 177400 -456.40895 -456.40895 -3.8631035 6.4782294 -16.366635 -1.7009053 -456.40895 0 177500 -456.40896 -456.40896 -0.50164844 1.9223117 -2.7610701 -0.66618689 -456.40896 0 177600 -456.40896 -456.40896 0.164761 0.93478573 0.21525716 -0.65575991 -456.40896 0 177700 -456.40896 -456.40896 -0.19491504 -0.24412457 -0.27740347 -0.063217088 -456.40896 0 177800 -456.40896 -456.40896 -0.020311027 0.0067651948 -0.079877193 0.012178918 -456.40896 0 177900 -456.40896 -456.40896 -0.011558347 -0.025135259 -0.039802385 0.030262603 -456.40896 0 177915 -456.40896 -456.40896 0.019142328 0.028353886 0.0084500041 0.020623093 -456.40896 0 Loop time of 5.98821 on 1 procs for 614 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 = -456.408406285 -456.408956178 -456.408956178 Force two-norm initial, final = 0.548442 4.71227e-05 Force max component initial, final = 0.43835 2.31997e-05 Final line search alpha, max atom move = 1 2.31997e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0801 | 5.0801 | 5.0801 | 0.0 | 84.84 Neigh | 0.2258 | 0.2258 | 0.2258 | 0.0 | 3.77 Comm | 0.25077 | 0.25077 | 0.25077 | 0.0 | 4.19 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.02 Other | | 0.43 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177915 -456.37156 -456.37156 82.395845 -287.58676 179.84241 354.93189 -456.37156 0 178000 -456.37186 -456.37186 0.23100754 2.5549289 -7.2696952 5.4077888 -456.37186 0 178100 -456.37186 -456.37186 0.81658988 0.55413796 1.6277424 0.26788928 -456.37186 0 178200 -456.37186 -456.37186 -0.13190493 -0.17353027 -0.2278704 0.0056858838 -456.37186 0 178300 -456.37186 -456.37186 -0.02688212 -0.043195914 -0.037072673 -0.00037777129 -456.37186 0 178400 -456.37186 -456.37186 -8.8281597e-06 -2.5063861e-06 -7.2553309e-06 -1.6722762e-05 -456.37186 0 178500 -456.37186 -456.37186 -1.6060492e-08 -1.6621103e-08 -1.7941867e-08 -1.3618506e-08 -456.37186 0 178594 -456.37186 -456.37186 -3.8709005e-09 7.8588309e-09 1.1691219e-10 -1.9588445e-08 -456.37186 0 Loop time of 6.43776 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 = -456.371564212 -456.371861235 -456.371861235 Force two-norm initial, final = 0.41251 1.96327e-11 Force max component initial, final = 0.29036 1.60241e-11 Final line search alpha, max atom move = 1 1.60241e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3361 | 5.3361 | 5.3361 | 0.0 | 82.89 Neigh | 0.17291 | 0.17291 | 0.17291 | 0.0 | 2.69 Comm | 0.25629 | 0.25629 | 0.25629 | 0.0 | 3.98 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0013309 | 0.0013309 | 0.0013309 | 0.0 | 0.02 Other | | 0.6708 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178594 -456.35618 -456.35618 -120.47816 -147.73818 -14.369598 -199.3267 -456.35618 0 178600 -456.3562 -456.3562 9.8637964 7.6990544 16.14422 5.7481149 -456.3562 0 178700 -456.35622 -456.35622 0.38605001 -0.21246549 -1.1411744 2.5117899 -456.35622 0 178800 -456.35622 -456.35622 -1.5321058 -4.18229 1.0375581 -1.4515856 -456.35622 0 178900 -456.35622 -456.35622 0.30855907 0.18233314 0.73280513 0.010538947 -456.35622 0 179000 -456.35622 -456.35622 -0.25486876 -0.090101757 -0.0013246311 -0.67317991 -456.35622 0 179100 -456.35622 -456.35622 -0.029823814 -0.1361682 0.15591514 -0.10921838 -456.35622 0 179200 -456.35622 -456.35622 -0.021358514 -0.14390256 0.029124309 0.050702706 -456.35622 0 179300 -456.35622 -456.35622 0.00073925242 0.0029588871 -0.00082564539 8.4515547e-05 -456.35622 0 Loop time of 6.7143 on 1 procs for 706 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 = -456.3561753 -456.356222049 -456.356222049 Force two-norm initial, final = 0.205532 4.25968e-06 Force max component initial, final = 0.163072 2.42064e-06 Final line search alpha, max atom move = 1 2.42064e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.83 | 5.83 | 5.83 | 0.0 | 86.83 Neigh | 0.11677 | 0.11677 | 0.11677 | 0.0 | 1.74 Comm | 0.16791 | 0.16791 | 0.16791 | 0.0 | 2.50 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.0013766 | 0.0013766 | 0.0013766 | 0.0 | 0.02 Other | | 0.598 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 23 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179300 -456.3641 -456.3641 -139.38962 -48.302435 -123.1283 -246.73813 -456.3641 0 179400 -456.36419 -456.36419 -1.6074178 -6.1198771 -0.29842521 1.596049 -456.36419 0 179500 -456.3642 -456.3642 0.63936613 0.77508075 -0.50903652 1.6520542 -456.3642 0 179600 -456.3642 -456.3642 -1.2308633 -0.82636312 -0.90385673 -1.96237 -456.3642 0 179700 -456.3642 -456.3642 0.0088527383 0.019081621 0.0018543158 0.0056222781 -456.3642 0 179800 -456.3642 -456.3642 -0.036365348 -0.057337163 -0.038102413 -0.013656467 -456.3642 0 179900 -456.3642 -456.3642 -4.4351869e-05 0.00033566114 -0.00036160564 -0.00010711111 -456.3642 0 180000 -456.3642 -456.3642 -1.9397608e-06 -2.6464167e-07 -3.5929525e-06 -1.9616882e-06 -456.3642 0 180100 -456.3642 -456.3642 -3.5800109e-08 -1.2165856e-07 8.4863065e-09 5.7719236e-09 -456.3642 0 180200 -456.3642 -456.3642 8.1206575e-09 -8.5657948e-09 3.3639513e-08 -7.1174607e-10 -456.3642 0 180293 -456.3642 -456.3642 -1.2668672e-09 -1.9483181e-09 -1.0591209e-09 -7.9316263e-10 -456.3642 0 Loop time of 9.43744 on 1 procs for 993 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 = -456.364103818 -456.364195532 -456.364195532 Force two-norm initial, final = 0.232926 3.21028e-12 Force max component initial, final = 0.201846 1.59372e-12 Final line search alpha, max atom move = 1 1.59372e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1639 | 8.1639 | 8.1639 | 0.0 | 86.51 Neigh | 0.085988 | 0.085988 | 0.085988 | 0.0 | 0.91 Comm | 0.29261 | 0.29261 | 0.29261 | 0.0 | 3.10 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0019333 | 0.0019333 | 0.0019333 | 0.0 | 0.02 Other | | 0.8926 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180293 -456.39462 -456.39462 -124.08369 175.90236 -161.81639 -386.33704 -456.39462 0 180300 -456.39482 -456.39482 -39.871123 -17.28006 -17.167348 -85.165961 -456.39482 0 180400 -456.39492 -456.39492 1.2665606 1.2879337 1.4929281 1.0188199 -456.39492 0 180500 -456.39492 -456.39492 -0.0087421979 0.10103867 0.061329935 -0.1885952 -456.39492 0 180600 -456.39492 -456.39492 -0.0012934548 -0.0015165346 0.0010436891 -0.0034075189 -456.39492 0 180700 -456.39492 -456.39492 0.00044463832 0.0021841434 0.0025552894 -0.0034055177 -456.39492 0 180800 -456.39492 -456.39492 9.9368659e-09 -2.8626034e-09 -9.1175175e-09 4.1790719e-08 -456.39492 0 180820 -456.39492 -456.39492 3.7768531e-09 4.2485335e-09 2.7527066e-09 4.3293193e-09 -456.39492 0 Loop time of 5.18406 on 1 procs for 527 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 = -456.394621644 -456.394924399 -456.394924399 Force two-norm initial, final = 0.382844 2.09415e-11 Force max component initial, final = 0.316021 4.37578e-12 Final line search alpha, max atom move = 1 4.37578e-12 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4546 | 4.4546 | 4.4546 | 0.0 | 85.93 Neigh | 0.25292 | 0.25292 | 0.25292 | 0.0 | 4.88 Comm | 0.12343 | 0.12343 | 0.12343 | 0.0 | 2.38 Output | 0.020636 | 0.020636 | 0.020636 | 0.0 | 0.40 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.02 Other | | 0.3314 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 216.828 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180820 -456.4449 -456.4449 -196.34812 453.88847 -283.6023 -759.33054 -456.4449 0 180900 -456.44585 -456.44585 25.876842 35.922251 31.134123 10.574154 -456.44585 0 181000 -456.44588 -456.44588 -1.5750158 -1.0500509 -5.0889414 1.413945 -456.44588 0 181100 -456.44588 -456.44588 0.12950912 -2.328778 2.9532454 -0.23594008 -456.44588 0 181200 -456.44588 -456.44588 0.18327647 -0.1699189 0.28979456 0.42995376 -456.44588 0 181300 -456.44588 -456.44588 0.06793111 0.13201014 0.080437445 -0.0086542528 -456.44588 0 181400 -456.44588 -456.44588 0.00013532743 -0.00012648852 0.0022840597 -0.0017515889 -456.44588 0 181500 -456.44588 -456.44588 5.9371981e-05 7.1421404e-05 3.765773e-05 6.9036808e-05 -456.44588 0 181600 -456.44588 -456.44588 1.7637291e-07 4.1318317e-07 1.3599118e-07 -2.0055632e-08 -456.44588 0 181695 -456.44588 -456.44588 -3.1204522e-09 -6.4821353e-10 -2.2190114e-09 -6.4941318e-09 -456.44588 0 Loop time of 8.77134 on 1 procs for 875 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.444902004 -456.445883096 -456.445883096 Force two-norm initial, final = 0.77419 7.94888e-12 Force max component initial, final = 0.621081 5.31218e-12 Final line search alpha, max atom move = 1 5.31218e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2209 | 7.2209 | 7.2209 | 0.0 | 82.32 Neigh | 0.5211 | 0.5211 | 0.5211 | 0.0 | 5.94 Comm | 0.32063 | 0.32063 | 0.32063 | 0.0 | 3.66 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0017512 | 0.0017512 | 0.0017512 | 0.0 | 0.02 Other | | 0.7067 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181695 -456.51176 -456.51176 -71.174274 719.25716 -302.10779 -630.67219 -456.51176 0 181700 -456.51247 -456.51247 -71.978804 -6.3679593 -63.219465 -146.34899 -456.51247 0 181800 -456.51292 -456.51292 26.696674 10.381903 16.22001 53.488108 -456.51292 0 181900 -456.51294 -456.51294 -2.2776523 -0.87750542 1.4429066 -7.3983582 -456.51294 0 182000 -456.51294 -456.51294 0.16340142 1.6238847 -1.1425036 0.0088231327 -456.51294 0 182100 -456.51294 -456.51294 0.77952133 0.71735894 0.98753183 0.63367322 -456.51294 0 182200 -456.51294 -456.51294 0.044101697 -0.03481969 -0.030836727 0.19796151 -456.51294 0 182300 -456.51294 -456.51294 -0.0052291562 0.018305295 -0.0027152022 -0.031277561 -456.51294 0 182400 -456.51294 -456.51294 1.1048737e-06 -0.00055069859 0.00068044651 -0.00012643331 -456.51294 0 182500 -456.51294 -456.51294 -4.5874941e-08 -3.2428635e-06 -3.0918098e-06 6.1970485e-06 -456.51294 0 182600 -456.51294 -456.51294 3.9790238e-08 5.0205994e-08 1.3964918e-08 5.5199803e-08 -456.51294 0 182692 -456.51294 -456.51294 2.2751618e-09 -1.9552238e-09 3.3848927e-09 5.3958164e-09 -456.51294 0 Loop time of 9.96558 on 1 procs for 997 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 = -456.511755035 -456.512939151 -456.512939151 Force two-norm initial, final = 0.838789 6.51568e-12 Force max component initial, final = 0.588233 4.4135e-12 Final line search alpha, max atom move = 1 4.4135e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0151 | 8.0151 | 8.0151 | 0.0 | 80.43 Neigh | 0.54123 | 0.54123 | 0.54123 | 0.0 | 5.43 Comm | 0.33919 | 0.33919 | 0.33919 | 0.0 | 3.40 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.00 Modify | 0.0020139 | 0.0020139 | 0.0020139 | 0.0 | 0.02 Other | | 1.068 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 96 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182692 -456.58967 -456.58967 -220.66323 573.98919 -471.09727 -764.88162 -456.58967 0 182700 -456.5907 -456.5907 -43.565172 -18.243675 -142.94856 30.496718 -456.5907 0 182800 -456.59115 -456.59115 -8.8962021 -2.6650487 -30.323899 6.3003413 -456.59115 0 182900 -456.59117 -456.59117 -2.1747407 -3.5565574 -0.42887519 -2.5387895 -456.59117 0 183000 -456.59117 -456.59117 0.20023936 -1.1311088 1.3341751 0.39765179 -456.59117 0 183100 -456.59117 -456.59117 -0.10992705 0.16126269 -0.18737367 -0.30367018 -456.59117 0 183200 -456.59117 -456.59117 -0.013523875 -0.0049507755 -0.01560338 -0.020017471 -456.59117 0 183300 -456.59117 -456.59117 -4.3956783e-05 -9.8617481e-05 -0.00040254233 0.00036928946 -456.59117 0 183400 -456.59117 -456.59117 1.2431972e-09 1.2465269e-06 -1.1433496e-06 -9.9447734e-08 -456.59117 0 183485 -456.59117 -456.59117 -3.9749507e-08 7.2006048e-10 -4.4853094e-08 -7.5115487e-08 -456.59117 0 Loop time of 7.99212 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.589674592 -456.591173925 -456.591173925 Force two-norm initial, final = 0.897063 7.20022e-11 Force max component initial, final = 0.625482 6.14298e-11 Final line search alpha, max atom move = 1 6.14298e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.613 | 6.613 | 6.613 | 0.0 | 82.74 Neigh | 0.35992 | 0.35992 | 0.35992 | 0.0 | 4.50 Comm | 0.23026 | 0.23026 | 0.23026 | 0.0 | 2.88 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0015659 | 0.0015659 | 0.0015659 | 0.0 | 0.02 Other | | 0.7871 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183485 -456.66921 -456.66921 -95.193457 909.95836 -516.72607 -678.81267 -456.66921 0 183500 -456.67048 -456.67048 24.2982 52.625468 -3.2961552 23.565288 -456.67048 0 183600 -456.67065 -456.67065 13.930343 13.439889 12.134499 16.21664 -456.67065 0 183700 -456.67065 -456.67065 -2.043749 -2.294285 -0.2437514 -3.5932107 -456.67065 0 183800 -456.67066 -456.67066 1.8446945 1.4282406 0.090334739 4.0155082 -456.67066 0 183900 -456.67066 -456.67066 -0.025198051 -0.014739318 -0.076071672 0.015216838 -456.67066 0 184000 -456.67066 -456.67066 -0.00018700399 0.00023822638 0.0016808493 -0.0024800877 -456.67066 0 184061 -456.67066 -456.67066 0.00039759783 0.00057533373 -0.00026717335 0.00088463309 -456.67066 0 Loop time of 6.03018 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 = -456.669209628 -456.670655769 -456.670655769 Force two-norm initial, final = 1.0404 9.03292e-07 Force max component initial, final = 0.74402 7.23408e-07 Final line search alpha, max atom move = 1 7.23408e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8456 | 4.8456 | 4.8456 | 0.0 | 80.36 Neigh | 0.50985 | 0.50985 | 0.50985 | 0.0 | 8.45 Comm | 0.20783 | 0.20783 | 0.20783 | 0.0 | 3.45 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.01741 | 0.01741 | 0.01741 | 0.0 | 0.29 Other | | 0.4492 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184061 -456.7414 -456.7414 -143.27346 856.63675 -604.78738 -681.66974 -456.7414 0 184100 -456.74268 -456.74268 -46.798769 -53.968405 -77.206494 -9.2214065 -456.74268 0 184200 -456.74276 -456.74276 -6.0439171 -1.2135942 -7.0230128 -9.8951442 -456.74276 0 184300 -456.74276 -456.74276 1.4837047 -2.6702043 1.0677651 6.0535535 -456.74276 0 184400 -456.74276 -456.74276 1.1766021 1.7169664 1.0754038 0.73743607 -456.74276 0 184500 -456.74276 -456.74276 0.068774309 -0.068026788 0.27180369 0.0025460258 -456.74276 0 184600 -456.74276 -456.74276 0.0030027435 0.0013882483 -0.0057502742 0.013370257 -456.74276 0 184700 -456.74276 -456.74276 -2.4922408e-05 8.7166488e-06 -2.781171e-05 -5.5672163e-05 -456.74276 0 184800 -456.74276 -456.74276 -7.3293663e-06 -6.0033922e-06 -5.9814016e-06 -1.0003305e-05 -456.74276 0 184892 -456.74276 -456.74276 -7.2428087e-09 -5.3458366e-09 -4.6004442e-08 2.9621852e-08 -456.74276 0 Loop time of 8.1884 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 = -456.741401206 -456.742762018 -456.742762018 Force two-norm initial, final = 1.04013 5.4605e-11 Force max component initial, final = 0.700379 3.7619e-11 Final line search alpha, max atom move = 1 3.7619e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.954 | 6.954 | 6.954 | 0.0 | 84.93 Neigh | 0.28984 | 0.28984 | 0.28984 | 0.0 | 3.54 Comm | 0.30364 | 0.30364 | 0.30364 | 0.0 | 3.71 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0016344 | 0.0016344 | 0.0016344 | 0.0 | 0.02 Other | | 0.639 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184892 -456.79555 -456.79555 -138.3675 815.46787 -656.77725 -573.79314 -456.79555 0 184900 -456.79622 -456.79622 -20.657119 -62.223936 -31.930871 32.18345 -456.79622 0 185000 -456.79651 -456.79651 6.1233695 3.1074111 6.5391853 8.723512 -456.79651 0 185100 -456.79651 -456.79651 0.24240307 0.65910234 -0.55154109 0.61964796 -456.79651 0 185200 -456.79651 -456.79651 0.011153535 0.046025962 -0.015769382 0.0032040264 -456.79651 0 185300 -456.79651 -456.79651 0.00055070233 0.00020304188 0.00098274982 0.00046631529 -456.79651 0 185400 -456.79651 -456.79651 9.4806921e-08 1.5517519e-06 -2.8067926e-06 1.5394615e-06 -456.79651 0 185477 -456.79651 -456.79651 5.6623433e-07 9.0262356e-07 1.9363981e-07 6.0243963e-07 -456.79651 0 Loop time of 5.73913 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.795553551 -456.796510918 -456.796510918 Force two-norm initial, final = 0.986958 9.48641e-10 Force max component initial, final = 0.666662 7.37593e-10 Final line search alpha, max atom move = 1 7.37593e-10 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5318 | 4.5318 | 4.5318 | 0.0 | 78.96 Neigh | 0.25268 | 0.25268 | 0.25268 | 0.0 | 4.40 Comm | 0.20013 | 0.20013 | 0.20013 | 0.0 | 3.49 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.02 Other | | 0.7531 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185477 -456.81905 -456.81905 -44.27983 751.02253 -664.55863 -219.30339 -456.81905 0 185500 -456.81935 -456.81935 -8.3102402 1.6691657 -13.12354 -13.476347 -456.81935 0 185600 -456.81937 -456.81937 -3.510653 -4.2300664 -4.375516 -1.9263767 -456.81937 0 185700 -456.81937 -456.81937 -3.6003118 -5.8544108 -1.8409349 -3.1055898 -456.81937 0 185800 -456.81937 -456.81937 -0.73918897 -0.90845569 -0.67067279 -0.63843842 -456.81937 0 185900 -456.81937 -456.81937 0.073348311 0.7771428 -0.56551738 0.0084195171 -456.81937 0 186000 -456.81937 -456.81937 0.0079437991 0.03571054 -0.028411067 0.016531925 -456.81937 0 186100 -456.81937 -456.81937 0.0001680127 -0.00069660373 0.0016948853 -0.00049424351 -456.81937 0 186142 -456.81937 -456.81937 1.3411631e-05 -9.7772849e-05 3.7701773e-05 0.00010030597 -456.81937 0 Loop time of 6.43339 on 1 procs for 665 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 = -456.819053566 -456.819369192 -456.819369192 Force two-norm initial, final = 0.841673 1.74235e-07 Force max component initial, final = 0.613927 8.19988e-08 Final line search alpha, max atom move = 1 8.19988e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2035 | 5.2035 | 5.2035 | 0.0 | 80.88 Neigh | 0.16846 | 0.16846 | 0.16846 | 0.0 | 2.62 Comm | 0.21532 | 0.21532 | 0.21532 | 0.0 | 3.35 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.00 Modify | 0.042056 | 0.042056 | 0.042056 | 0.0 | 0.65 Other | | 0.8038 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186142 -456.80332 -456.80332 0.69999944 552.5504 -693.92863 143.47823 -456.80332 0 186200 -456.80354 -456.80354 -6.5348324 -2.8047545 -4.2456434 -12.554099 -456.80354 0 186300 -456.80354 -456.80354 4.6859859 5.6837284 -0.10829451 8.4825237 -456.80354 0 186400 -456.80354 -456.80354 -0.31760453 -0.49377472 -0.30053966 -0.15849922 -456.80354 0 186500 -456.80354 -456.80354 0.0069799318 -0.14829749 0.066283442 0.10295385 -456.80354 0 186600 -456.80354 -456.80354 -8.8675223e-05 9.6643187e-05 -0.00035155254 -1.1116319e-05 -456.80354 0 186700 -456.80354 -456.80354 -1.6249841e-07 6.8292344e-07 -6.1144674e-06 4.9440487e-06 -456.80354 0 186800 -456.80354 -456.80354 -9.8107253e-09 -3.6765838e-09 -2.3859462e-08 -1.8961302e-09 -456.80354 0 186839 -456.80354 -456.80354 2.5930539e-09 3.9302832e-09 1.8811976e-09 1.9676808e-09 -456.80354 0 Loop time of 6.6463 on 1 procs for 697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.803321069 -456.803542013 -456.803542013 Force two-norm initial, final = 0.73646 6.15911e-12 Force max component initial, final = 0.567241 3.21198e-12 Final line search alpha, max atom move = 1 3.21198e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1755 | 6.1755 | 6.1755 | 0.0 | 92.92 Neigh | 0.092977 | 0.092977 | 0.092977 | 0.0 | 1.40 Comm | 0.056897 | 0.056897 | 0.056897 | 0.0 | 0.86 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0013418 | 0.0013418 | 0.0013418 | 0.0 | 0.02 Other | | 0.3193 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using '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) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186839 -456.74181 -456.74181 155.53418 451.2158 -580.67151 596.05824 -456.74181 0 186900 -456.74278 -456.74278 -9.4863222 6.7015556 -29.671691 -5.4888308 -456.74278 0 187000 -456.74281 -456.74281 -0.058197099 1.48716 -0.95182692 -0.70992436 -456.74281 0 187100 -456.74282 -456.74282 -0.16004617 -1.3854546 -0.13273515 1.0380513 -456.74282 0 187200 -456.74282 -456.74282 -1.5630697 -1.3981554 -2.7451318 -0.54592173 -456.74282 0 187300 -456.74282 -456.74282 -0.023748991 -0.051155542 -0.072547789 0.05245636 -456.74282 0 187400 -456.74282 -456.74282 -0.0081376047 0.01661135 -0.011453525 -0.029570639 -456.74282 0 187500 -456.74282 -456.74282 0.00057961573 0.00029395078 0.00036256009 0.0010823363 -456.74282 0 187600 -456.74282 -456.74282 -2.3561743e-07 -1.1716933e-05 -1.4153338e-05 2.5163418e-05 -456.74282 0 187700 -456.74282 -456.74282 4.0529484e-08 -2.9000058e-09 3.696031e-08 8.7528148e-08 -456.74282 0 187749 -456.74282 -456.74282 6.612929e-09 6.4288783e-09 -7.7993795e-09 2.1209288e-08 -456.74282 0 Loop time of 9.00124 on 1 procs for 910 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 = -456.741813776 -456.742815367 -456.742815367 Force two-norm initial, final = 0.79282 2.48427e-11 Force max component initial, final = 0.487239 1.7336e-11 Final line search alpha, max atom move = 1 1.7336e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7548 | 7.7548 | 7.7548 | 0.0 | 86.15 Neigh | 0.26946 | 0.26946 | 0.26946 | 0.0 | 2.99 Comm | 0.2271 | 0.2271 | 0.2271 | 0.0 | 2.52 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.022192 | 0.022192 | 0.022192 | 0.0 | 0.25 Other | | 0.7273 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187749 -456.63411 -456.63411 187.15928 73.716495 -545.0447 1032.8061 -456.63411 0 187800 -456.63665 -456.63665 -8.9124 -0.51245318 -44.940329 18.715583 -456.63665 0 187900 -456.63674 -456.63674 -1.3706899 4.3988435 -6.5899542 -1.9209589 -456.63674 0 188000 -456.63674 -456.63674 -1.7779712 -3.1044486 -1.847907 -0.38155802 -456.63674 0 188100 -456.63674 -456.63674 0.35658895 0.44934572 0.26841569 0.35200543 -456.63674 0 188200 -456.63674 -456.63674 -0.063294195 -0.15847524 -0.11925161 0.087844262 -456.63674 0 188300 -456.63674 -456.63674 -0.032713174 0.019225389 -0.041059557 -0.076305353 -456.63674 0 188400 -456.63674 -456.63674 0.017754881 0.024374223 0.027552545 0.001337873 -456.63674 0 188460 -456.63674 -456.63674 0.015573276 0.017553445 0.012128207 0.017038176 -456.63674 0 Loop time of 7.05049 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 = -456.634110024 -456.636737537 -456.636737537 Force two-norm initial, final = 0.999921 2.58757e-05 Force max component initial, final = 0.844326 1.43516e-05 Final line search alpha, max atom move = 1 1.43516e-05 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1263 | 6.1263 | 6.1263 | 0.0 | 86.89 Neigh | 0.22933 | 0.22933 | 0.22933 | 0.0 | 3.25 Comm | 0.21164 | 0.21164 | 0.21164 | 0.0 | 3.00 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.042273 | 0.042273 | 0.042273 | 0.0 | 0.60 Other | | 0.4407 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4794 ave 4794 max 4794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188460 -456.48476 -456.48476 308.39918 -50.913111 -495.25534 1471.366 -456.48476 0 188500 -456.49013 -456.49013 20.567472 36.196917 -16.819526 42.325026 -456.49013 0 188600 -456.49045 -456.49045 15.813996 35.727656 -1.5461498 13.260482 -456.49045 0 188700 -456.49047 -456.49047 2.0712519 5.9181314 1.531465 -1.2358408 -456.49047 0 188800 -456.49048 -456.49048 -0.29902976 0.24659898 -0.35160734 -0.79208092 -456.49048 0 188900 -456.49048 -456.49048 -0.42841893 -0.65505125 -0.381933 -0.24827254 -456.49048 0 189000 -456.49048 -456.49048 0.0031948049 -0.0055369547 0.014185587 0.00093578217 -456.49048 0 189025 -456.49048 -456.49048 -0.0062691502 -0.010580524 0.00045816178 -0.0086850885 -456.49048 0 Loop time of 5.78369 on 1 procs for 565 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 = -456.484755387 -456.490478107 -456.490478107 Force two-norm initial, final = 1.33423 1.13493e-05 Force max component initial, final = 1.20298 8.65326e-06 Final line search alpha, max atom move = 1 8.65326e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2894 | 4.2894 | 4.2894 | 0.0 | 74.16 Neigh | 0.55 | 0.55 | 0.55 | 0.0 | 9.51 Comm | 0.30411 | 0.30411 | 0.30411 | 0.0 | 5.26 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.00 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.02 Other | | 0.6388 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189025 -456.30544 -456.30544 410.88734 -257.68622 -324.68092 1815.0291 -456.30544 0 189100 -456.31315 -456.31315 5.2993642 171.75382 -124.17348 -31.682247 -456.31315 0 189200 -456.31325 -456.31325 1.0864473 -14.820463 -1.5283788 19.608184 -456.31325 0 189300 -456.31326 -456.31326 3.6768605 6.0441587 6.1317228 -1.1453001 -456.31326 0 189400 -456.31326 -456.31326 2.3989889 -0.34134288 6.7697456 0.76856404 -456.31326 0 189500 -456.31326 -456.31326 -0.0092288868 0.012722784 -0.013063325 -0.02734612 -456.31326 0 189577 -456.31326 -456.31326 4.166348e-05 -0.00013796968 -0.0042972205 0.0045601806 -456.31326 0 Loop time of 5.93066 on 1 procs for 552 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 = -456.305436619 -456.313263899 -456.313263899 Force two-norm initial, final = 1.60273 9.05005e-06 Force max component initial, final = 1.48431 3.72845e-06 Final line search alpha, max atom move = 1 3.72845e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5293 | 4.5293 | 4.5293 | 0.0 | 76.37 Neigh | 0.67165 | 0.67165 | 0.67165 | 0.0 | 11.33 Comm | 0.27391 | 0.27391 | 0.27391 | 0.0 | 4.62 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.02 Other | | 0.4545 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 131 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189577 -456.10887 -456.10887 516.80116 -321.03439 -241.97046 2113.4083 -456.10887 0 189600 -456.11713 -456.11713 15.660506 -136.32142 76.524193 106.77875 -456.11713 0 189700 -456.1183 -456.1183 4.4931781 3.4820564 5.5870251 4.4104527 -456.1183 0 189800 -456.11831 -456.11831 1.2331344 2.1305352 -1.3575659 2.9264339 -456.11831 0 189900 -456.11831 -456.11831 0.74903482 0.55328024 1.0356049 0.65821935 -456.11831 0 190000 -456.11831 -456.11831 0.11780549 0.055423071 0.18152518 0.11646822 -456.11831 0 190031 -456.11831 -456.11831 -0.017537032 -0.12283273 0.042080564 0.028141072 -456.11831 0 Loop time of 4.73939 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 = -456.108872743 -456.118310845 -456.118310845 Force two-norm initial, final = 1.84759 0.000111691 Force max component initial, final = 1.72884 0.000100532 Final line search alpha, max atom move = 1 0.000100532 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5153 | 3.5153 | 3.5153 | 0.0 | 74.17 Neigh | 0.4439 | 0.4439 | 0.4439 | 0.0 | 9.37 Comm | 0.16363 | 0.16363 | 0.16363 | 0.0 | 3.45 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.02 Other | | 0.6154 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190031 -455.90668 -455.90668 566.97192 -416.01696 -177.31543 2294.2482 -455.90668 0 190100 -455.91697 -455.91697 2.6949864 -1.2388832 13.596238 -4.2723957 -455.91697 0 190200 -455.91713 -455.91713 -0.18263169 -0.33895122 -0.46110384 0.25215999 -455.91713 0 190300 -455.91713 -455.91713 0.43631439 1.282998 0.007681995 0.018263211 -455.91713 0 190400 -455.91713 -455.91713 0.0059454386 0.01420619 0.0085287858 -0.0048986603 -455.91713 0 190500 -455.91713 -455.91713 -3.1898027e-05 -3.0929968e-05 -2.7648748e-05 -3.7115364e-05 -455.91713 0 190600 -455.91713 -455.91713 3.2040311e-07 3.2009932e-07 4.0633261e-07 2.3477739e-07 -455.91713 0 190626 -455.91713 -455.91713 -1.0352166e-07 -1.3528931e-07 -1.5766006e-07 -1.7615599e-08 -455.91713 0 Loop time of 5.94353 on 1 procs for 595 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 = -455.906678103 -455.917132659 -455.917132659 Force two-norm initial, final = 2.00231 1.71221e-10 Force max component initial, final = 1.87738 1.29056e-10 Final line search alpha, max atom move = 1 1.29056e-10 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7662 | 4.7662 | 4.7662 | 0.0 | 80.19 Neigh | 0.33079 | 0.33079 | 0.33079 | 0.0 | 5.57 Comm | 0.20968 | 0.20968 | 0.20968 | 0.0 | 3.53 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0011494 | 0.0011494 | 0.0011494 | 0.0 | 0.02 Other | | 0.6355 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190626 -455.70969 -455.70969 499.2908 -596.00567 -118.24728 2212.1254 -455.70969 0 190700 -455.71933 -455.71933 -23.054402 -31.012112 -4.5796643 -33.57143 -455.71933 0 190800 -455.7196 -455.7196 -0.1672485 -25.174984 17.616655 7.0565839 -455.7196 0 190900 -455.71961 -455.71961 0.92412276 1.4195938 2.5834734 -1.2306989 -455.71961 0 191000 -455.71961 -455.71961 -0.73308892 -1.1569987 -0.38251088 -0.6597572 -455.71961 0 191100 -455.71961 -455.71961 -0.13996186 -0.14897706 -0.057539827 -0.2133687 -455.71961 0 191200 -455.71961 -455.71961 0.0087517768 0.0097158825 0.0096060913 0.0069333566 -455.71961 0 191241 -455.71961 -455.71961 -0.012455019 -0.0068246244 -0.011097133 -0.0194433 -455.71961 0 Loop time of 6.322 on 1 procs for 615 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.709686404 -455.719613514 -455.719613514 Force two-norm initial, final = 1.96463 1.93433e-05 Force max component initial, final = 1.81083 1.59132e-05 Final line search alpha, max atom move = 1 1.59132e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.224 | 5.224 | 5.224 | 0.0 | 82.63 Neigh | 0.49698 | 0.49698 | 0.49698 | 0.0 | 7.86 Comm | 0.11592 | 0.11592 | 0.11592 | 0.0 | 1.83 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.0012639 | 0.0012639 | 0.0012639 | 0.0 | 0.02 Other | | 0.4836 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191241 -455.52548 -455.52548 444.48174 -571.88355 -136.00994 2041.3387 -455.52548 0 191300 -455.53412 -455.53412 -19.464023 9.4124697 -68.637378 0.83284037 -455.53412 0 191400 -455.5344 -455.5344 -1.4487959 -1.2608557 -3.3657449 0.28021278 -455.5344 0 191500 -455.5344 -455.5344 -1.5210936 -17.712657 -2.7526208 15.901997 -455.5344 0 191600 -455.53441 -455.53441 3.148397 4.019507 2.0174866 3.4081972 -455.53441 0 191700 -455.53441 -455.53441 0.021343385 0.071758173 0.12488592 -0.13261393 -455.53441 0 191800 -455.53441 -455.53441 0.0018139079 0.065323619 -0.014287092 -0.045594803 -455.53441 0 191900 -455.53441 -455.53441 -0.00088726901 0.010513587 0.0017046867 -0.014880081 -455.53441 0 192000 -455.53441 -455.53441 6.7797384e-05 -0.0024660328 0.0021693155 0.00050010945 -455.53441 0 192100 -455.53441 -455.53441 1.1577507e-07 -1.6100836e-07 -6.5415387e-08 5.7374895e-07 -455.53441 0 192200 -455.53441 -455.53441 2.2546918e-08 4.0276471e-08 2.1490415e-08 5.8738669e-09 -455.53441 0 192258 -455.53441 -455.53441 2.2984637e-09 2.6926924e-09 -9.0184718e-10 5.1045459e-09 -455.53441 0 Loop time of 10.0876 on 1 procs for 1017 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.525481809 -455.534405203 -455.534405203 Force two-norm initial, final = 1.82171 5.10034e-12 Force max component initial, final = 1.67167 4.17959e-12 Final line search alpha, max atom move = 1 4.17959e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3369 | 8.3369 | 8.3369 | 0.0 | 82.64 Neigh | 0.59088 | 0.59088 | 0.59088 | 0.0 | 5.86 Comm | 0.34044 | 0.34044 | 0.34044 | 0.0 | 3.37 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.0020399 | 0.0020399 | 0.0020399 | 0.0 | 0.02 Other | | 0.817 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192258 -455.36156 -455.36156 464.79596 -488.77365 -0.87686859 1884.0384 -455.36156 0 192300 -455.36832 -455.36832 24.517445 -40.823515 100.51461 13.86124 -455.36832 0 192400 -455.36873 -455.36873 -5.0647713 3.9487938 -18.221092 -0.92201571 -455.36873 0 192500 -455.36873 -455.36873 -0.45781721 -0.3793109 1.0448696 -2.0390103 -455.36873 0 192600 -455.36873 -455.36873 -0.40232278 -0.13626937 -1.6411605 0.57046153 -455.36873 0 192700 -455.36873 -455.36873 0.0016040275 0.010087243 -0.0063658028 0.0010906422 -455.36873 0 192800 -455.36873 -455.36873 3.7632044e-05 0.00030915954 -0.00028222244 8.5959029e-05 -455.36873 0 192823 -455.36873 -455.36873 -9.2518299e-05 -0.00011675018 -5.6497322e-05 -0.00010430739 -455.36873 0 Loop time of 5.764 on 1 procs for 565 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.361562396 -455.368732436 -455.368732436 Force two-norm initial, final = 1.66906 1.37204e-07 Force max component initial, final = 1.54344 9.56951e-08 Final line search alpha, max atom move = 1 9.56951e-08 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.494 | 4.494 | 4.494 | 0.0 | 77.97 Neigh | 0.36516 | 0.36516 | 0.36516 | 0.0 | 6.34 Comm | 0.21048 | 0.21048 | 0.21048 | 0.0 | 3.65 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.02 Other | | 0.693 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192823 -455.22153 -455.22153 348.1819 -501.33015 -77.949488 1623.8253 -455.22153 0 192900 -455.22689 -455.22689 -26.931772 -70.448641 0.9178857 -11.264561 -455.22689 0 193000 -455.22694 -455.22694 -1.5482651 5.8502511 -8.1829124 -2.312134 -455.22694 0 193100 -455.22694 -455.22694 -0.78033303 -3.1163829 -0.53157179 1.3069556 -455.22694 0 193200 -455.22694 -455.22694 -0.64358659 -0.77305168 -0.46989561 -0.68781249 -455.22694 0 193300 -455.22694 -455.22694 -0.24854596 -0.071948021 -0.40085705 -0.27283281 -455.22694 0 193400 -455.22694 -455.22694 -0.013371676 -0.0073841068 -0.025634864 -0.0070960556 -455.22694 0 193500 -455.22694 -455.22694 -0.00024530602 -0.00025651613 -0.00072993793 0.00025053599 -455.22694 0 193522 -455.22694 -455.22694 0.0010699905 0.0010707191 0.00056053407 0.0015787182 -455.22694 0 Loop time of 7.02987 on 1 procs for 699 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 = -455.221531608 -455.226938606 -455.226938606 Force two-norm initial, final = 1.45644 1.63717e-06 Force max component initial, final = 1.33075 1.29369e-06 Final line search alpha, max atom move = 1 1.29369e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7865 | 5.7865 | 5.7865 | 0.0 | 82.31 Neigh | 0.54034 | 0.54034 | 0.54034 | 0.0 | 7.69 Comm | 0.23748 | 0.23748 | 0.23748 | 0.0 | 3.38 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0013843 | 0.0013843 | 0.0013843 | 0.0 | 0.02 Other | | 0.4639 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24985 ave 24985 max 24985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24985 Ave neighs/atom = 215.388 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193522 -455.10674 -455.10674 323.8972 -440.75539 -3.9103843 1416.3574 -455.10674 0 193600 -455.11056 -455.11056 -8.0425909 2.1140317 -4.7115317 -21.530273 -455.11056 0 193700 -455.11064 -455.11064 -1.0459949 -2.8675038 -6.1248394 5.8543584 -455.11064 0 193800 -455.11065 -455.11065 4.2112621 3.8127416 1.3602063 7.4608385 -455.11065 0 193900 -455.11065 -455.11065 1.3619249 1.2943103 2.3613183 0.43014624 -455.11065 0 194000 -455.11065 -455.11065 1.2739235 1.4736048 1.4130128 0.93515297 -455.11065 0 194100 -455.11065 -455.11065 0.85946348 0.57430319 0.57850779 1.4255795 -455.11065 0 194200 -455.11065 -455.11065 0.67945417 1.0395778 0.48858702 0.51019774 -455.11065 0 194300 -455.11065 -455.11065 0.033142218 0.12738749 0.0078952233 -0.035856057 -455.11065 0 194400 -455.11065 -455.11065 0.0014188928 0.00020280983 0.0042805463 -0.00022667768 -455.11065 0 194500 -455.11065 -455.11065 4.5076877e-05 6.9831782e-06 5.2717314e-05 7.553014e-05 -455.11065 0 194600 -455.11065 -455.11065 3.3488359e-07 2.237802e-06 -1.4422216e-06 2.0907037e-07 -455.11065 0 194700 -455.11065 -455.11065 1.6165427e-07 2.5276503e-07 1.092336e-07 1.2296419e-07 -455.11065 0 194800 -455.11065 -455.11065 1.7541272e-09 3.8246441e-09 -6.2759567e-11 1.500497e-09 -455.11065 0 194807 -455.11065 -455.11065 1.094183e-09 -2.0280314e-09 4.0740428e-09 1.2365376e-09 -455.11065 0 Loop time of 12.5672 on 1 procs for 1285 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.106741366 -455.110646886 -455.110646886 Force two-norm initial, final = 1.26489 4.85267e-12 Force max component initial, final = 1.16106 3.34049e-12 Final line search alpha, max atom move = 1 3.34049e-12 Iterations, force evaluations = 1285 2570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.417 | 10.417 | 10.417 | 0.0 | 82.89 Neigh | 0.49115 | 0.49115 | 0.49115 | 0.0 | 3.91 Comm | 0.3341 | 0.3341 | 0.3341 | 0.0 | 2.66 Output | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.00 Modify | 0.0025754 | 0.0025754 | 0.0025754 | 0.0 | 0.02 Other | | 1.322 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194807 -455.0204 -455.0204 259.62956 -329.30819 10.908973 1097.2879 -455.0204 0 194900 -455.02285 -455.02285 1.5507429 4.3880214 0.3435193 -0.079311858 -455.02285 0 195000 -455.02289 -455.02289 -1.526436 -0.55404915 -3.1388211 -0.88643785 -455.02289 0 195100 -455.02289 -455.02289 -1.4269506 -0.48169713 -3.8319454 0.032790563 -455.02289 0 195200 -455.02289 -455.02289 0.24509204 -0.30455403 0.34844181 0.69138834 -455.02289 0 195300 -455.02289 -455.02289 -0.24842918 -0.18835307 -0.07794808 -0.47898639 -455.02289 0 195400 -455.02289 -455.02289 0.021754037 0.018137829 0.029110574 0.018013707 -455.02289 0 195500 -455.02289 -455.02289 -0.000623817 -0.0012955596 -0.0016240662 0.0010481749 -455.02289 0 195521 -455.02289 -455.02289 4.1139314e-06 -0.00030306668 0.00042046688 -0.0001050584 -455.02289 0 Loop time of 7.09611 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 = -455.020404655 -455.022887096 -455.022887096 Force two-norm initial, final = 0.976639 1.14441e-06 Force max component initial, final = 0.899767 3.44848e-07 Final line search alpha, max atom move = 1 3.44848e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.813 | 5.813 | 5.813 | 0.0 | 81.92 Neigh | 0.41476 | 0.41476 | 0.41476 | 0.0 | 5.84 Comm | 0.20501 | 0.20501 | 0.20501 | 0.0 | 2.89 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0014105 | 0.0014105 | 0.0014105 | 0.0 | 0.02 Other | | 0.6617 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195521 -454.96322 -454.96322 130.07057 -255.21668 -32.427643 677.85605 -454.96322 0 195600 -454.96413 -454.96413 -7.038738 5.0431388 -16.50862 -9.6507328 -454.96413 0 195700 -454.96413 -454.96413 0.4624843 1.9269642 -0.923809 0.3842977 -454.96413 0 195800 -454.96413 -454.96413 0.33013374 0.35175313 -0.22501558 0.86366367 -454.96413 0 195900 -454.96413 -454.96413 -0.17749339 -0.041048039 -0.36483073 -0.1266014 -454.96413 0 196000 -454.96413 -454.96413 -0.020710699 -0.021350871 -0.022731704 -0.018049523 -454.96413 0 196100 -454.96413 -454.96413 -0.0036046691 -0.0024374211 -0.0067754538 -0.0016011323 -454.96413 0 196200 -454.96413 -454.96413 -0.00066931006 -5.0082272e-05 -0.00084231748 -0.0011155304 -454.96413 0 196300 -454.96413 -454.96413 1.8188996e-08 1.2166133e-08 -1.2911931e-08 5.5312787e-08 -454.96413 0 196321 -454.96413 -454.96413 3.438621e-07 2.7281162e-07 4.801733e-07 2.7860137e-07 -454.96413 0 Loop time of 7.71029 on 1 procs for 800 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.963224534 -454.964133117 -454.964133117 Force two-norm initial, final = 0.619942 5.36202e-10 Force max component initial, final = 0.555973 3.93866e-10 Final line search alpha, max atom move = 1 3.93866e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5455 | 6.5455 | 6.5455 | 0.0 | 84.89 Neigh | 0.26508 | 0.26508 | 0.26508 | 0.0 | 3.44 Comm | 0.18264 | 0.18264 | 0.18264 | 0.0 | 2.37 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.017946 | 0.017946 | 0.017946 | 0.0 | 0.23 Other | | 0.6988 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196321 -454.9339 -454.9339 66.182623 -126.29656 -20.309862 345.15429 -454.9339 0 196400 -454.93414 -454.93414 -0.97483739 13.813991 -0.16506172 -16.573442 -454.93414 0 196500 -454.93415 -454.93415 -3.8791472 -3.8448591 -4.2287853 -3.5637971 -454.93415 0 196600 -454.93415 -454.93415 -0.13854459 0.48732228 -0.4679945 -0.43496155 -454.93415 0 196700 -454.93415 -454.93415 -0.066775609 -0.43165351 0.0070409655 0.22428572 -454.93415 0 196800 -454.93415 -454.93415 -0.0037527542 -0.0022771636 -0.0041508477 -0.0048302512 -454.93415 0 196900 -454.93415 -454.93415 -0.00010369214 0.00011082148 -0.00018186208 -0.00024003583 -454.93415 0 197000 -454.93415 -454.93415 -4.5209128e-07 1.7877181e-06 -2.7546137e-06 -3.8937825e-07 -454.93415 0 197024 -454.93415 -454.93415 -7.3812477e-08 -6.0139987e-08 -5.9702611e-09 -1.5532718e-07 -454.93415 0 Loop time of 6.72148 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 = -454.93389766 -454.934145947 -454.934145947 Force two-norm initial, final = 0.315445 1.97922e-10 Force max component initial, final = 0.283123 1.27409e-10 Final line search alpha, max atom move = 1 1.27409e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7737 | 5.7737 | 5.7737 | 0.0 | 85.90 Neigh | 0.16723 | 0.16723 | 0.16723 | 0.0 | 2.49 Comm | 0.32361 | 0.32361 | 0.32361 | 0.0 | 4.81 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.021777 | 0.021777 | 0.021777 | 0.0 | 0.32 Other | | 0.4348 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24973 ave 24973 max 24973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24973 Ave neighs/atom = 215.284 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197024 -454.93334 -454.93334 1.7758551 5.3717679 -9.5165376 9.472335 -454.93334 0 197100 -454.93336 -454.93336 1.3582354 1.8374005 1.0209873 1.2163184 -454.93336 0 197200 -454.93336 -454.93336 -0.74552711 -1.0733345 -1.0604696 -0.10277724 -454.93336 0 197300 -454.93336 -454.93336 -0.89071997 -1.1126764 -0.55489552 -1.004588 -454.93336 0 197400 -454.93336 -454.93336 -0.009699771 0.1660942 -0.24476833 0.049574811 -454.93336 0 197500 -454.93336 -454.93336 -0.020935172 -0.013516957 -0.024448698 -0.024839863 -454.93336 0 197506 -454.93336 -454.93336 -0.0062467827 0.0014411837 -0.024193687 0.0040121549 -454.93336 0 Loop time of 4.52457 on 1 procs for 482 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 = -454.933343118 -454.933359818 -454.933359818 Force two-norm initial, final = 0.0265043 2.02863e-05 Force max component initial, final = 0.00921429 1.98467e-05 Final line search alpha, max atom move = 1 1.98467e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.953 | 3.953 | 3.953 | 0.0 | 87.37 Neigh | 0.045828 | 0.045828 | 0.045828 | 0.0 | 1.01 Comm | 0.24104 | 0.24104 | 0.24104 | 0.0 | 5.33 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.02 Other | | 0.2835 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197506 -454.96155 -454.96155 -61.82515 135.48672 1.1293122 -322.09149 -454.96155 0 197600 -454.96177 -454.96177 0.49866246 5.2182683 -2.9074224 -0.8148585 -454.96177 0 197700 -454.96177 -454.96177 -0.037300169 2.4724951 -2.439186 -0.14520953 -454.96177 0 197800 -454.96177 -454.96177 -0.34261755 1.5248027 -1.3642278 -1.1884276 -454.96177 0 197900 -454.96177 -454.96177 0.0013310682 0.069110619 -0.022788485 -0.04232893 -454.96177 0 198000 -454.96177 -454.96177 -7.0210404e-05 0.00039145189 -4.9761701e-05 -0.0005523214 -454.96177 0 198100 -454.96177 -454.96177 -5.6568291e-06 -6.925117e-06 -4.7687468e-06 -5.2766236e-06 -454.96177 0 198131 -454.96177 -454.96177 7.6050979e-09 3.9807082e-07 3.0720523e-07 -6.8246076e-07 -454.96177 0 Loop time of 5.98718 on 1 procs for 625 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.961551982 -454.961773739 -454.961773739 Force two-norm initial, final = 0.299041 9.38275e-10 Force max component initial, final = 0.264219 5.59849e-10 Final line search alpha, max atom move = 1 5.59849e-10 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9925 | 4.9925 | 4.9925 | 0.0 | 83.39 Neigh | 0.20138 | 0.20138 | 0.20138 | 0.0 | 3.36 Comm | 0.21368 | 0.21368 | 0.21368 | 0.0 | 3.57 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.021556 | 0.021556 | 0.021556 | 0.0 | 0.36 Other | | 0.5579 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198131 -455.01811 -455.01811 -123.33088 259.93032 12.874545 -642.79751 -455.01811 0 198200 -455.01894 -455.01894 26.076706 15.576888 17.976421 44.676807 -455.01894 0 198300 -455.01895 -455.01895 2.2100887 2.3524649 1.2158897 3.0619115 -455.01895 0 198400 -455.01895 -455.01895 0.39610944 0.45381685 1.6668474 -0.93233597 -455.01895 0 198500 -455.01895 -455.01895 -0.081481028 0.034082936 -0.1335121 -0.14501392 -455.01895 0 198600 -455.01895 -455.01895 -0.012380534 -0.0001743203 0.0047948235 -0.041762105 -455.01895 0 198694 -455.01895 -455.01895 -0.0026969317 -0.0026074758 -0.0019780413 -0.0035052781 -455.01895 0 Loop time of 5.44512 on 1 procs for 563 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 = -455.018108113 -455.018952747 -455.018952747 Force two-norm initial, final = 0.592456 4.33829e-06 Force max component initial, final = 0.527275 2.87543e-06 Final line search alpha, max atom move = 1 2.87543e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6176 | 4.6176 | 4.6176 | 0.0 | 84.80 Neigh | 0.2169 | 0.2169 | 0.2169 | 0.0 | 3.98 Comm | 0.14975 | 0.14975 | 0.14975 | 0.0 | 2.75 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.02 Other | | 0.4596 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198694 -455.10212 -455.10212 -181.43205 374.52064 26.850098 -945.6669 -455.10212 0 198700 -455.10344 -455.10344 -171.04493 -315.44104 -234.3479 36.65416 -455.10344 0 198800 -455.1043 -455.1043 -59.839277 -119.5 -6.9050649 -53.112761 -455.1043 0 198900 -455.10433 -455.10433 0.5253703 0.29061561 -0.60328928 1.8887846 -455.10433 0 199000 -455.10433 -455.10433 -0.6555696 -0.61496549 -0.70722444 -0.64451888 -455.10433 0 199100 -455.10433 -455.10433 -0.0017739521 -0.20886381 0.473494 -0.26995205 -455.10433 0 199200 -455.10433 -455.10433 0.0070120001 0.022282161 0.0013756856 -0.0026218468 -455.10433 0 199300 -455.10433 -455.10433 0.0010337794 -0.00091498452 0.00061699941 0.0033993234 -455.10433 0 199400 -455.10433 -455.10433 7.6137253e-05 0.00031026817 -0.00044399668 0.00036214027 -455.10433 0 199408 -455.10433 -455.10433 0.00044992246 0.00070943539 0.00046424703 0.00017608498 -455.10433 0 Loop time of 7.01764 on 1 procs for 714 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.102123587 -455.1043302 -455.1043302 Force two-norm initial, final = 0.869243 8.5139e-07 Force max component initial, final = 0.775636 5.81704e-07 Final line search alpha, max atom move = 1 5.81704e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8524 | 5.8524 | 5.8524 | 0.0 | 83.40 Neigh | 0.36314 | 0.36314 | 0.36314 | 0.0 | 5.17 Comm | 0.29858 | 0.29858 | 0.29858 | 0.0 | 4.25 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.0014007 | 0.0014007 | 0.0014007 | 0.0 | 0.02 Other | | 0.5018 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199408 -455.21515 -455.21515 -274.13389 468.99336 43.919701 -1335.3147 -455.21515 0 199500 -455.21868 -455.21868 -32.766988 17.016681 -81.521664 -33.795982 -455.21868 0 199600 -455.21877 -455.21877 0.31668276 3.7400815 -1.1470021 -1.6430311 -455.21877 0 199700 -455.21877 -455.21877 0.57027332 0.89922693 1.5388487 -0.72725565 -455.21877 0 199800 -455.21877 -455.21877 -0.19014381 -0.091946052 0.3465023 -0.82498768 -455.21877 0 199900 -455.21877 -455.21877 0.06764768 0.0055554363 -0.1625915 0.3599791 -455.21877 0 199970 -455.21877 -455.21877 -0.021673353 -0.066542773 -0.029295972 0.030818684 -455.21877 0 Loop time of 5.84573 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 = -455.215154877 -455.218772806 -455.218772806 Force two-norm initial, final = 1.20396 6.61622e-05 Force max component initial, final = 1.09498 5.45442e-05 Final line search alpha, max atom move = 1 5.45442e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.708 | 4.708 | 4.708 | 0.0 | 80.54 Neigh | 0.56292 | 0.56292 | 0.56292 | 0.0 | 9.63 Comm | 0.13463 | 0.13463 | 0.13463 | 0.0 | 2.30 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 0.02 Other | | 0.4388 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24986 ave 24986 max 24986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24986 Ave neighs/atom = 215.397 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199970 -455.35653 -455.35653 -397.13211 447.64016 55.179313 -1694.2158 -455.35653 0 200000 -455.36147 -455.36147 -24.201188 -19.780634 -4.0004384 -48.822493 -455.36147 0 200100 -455.36187 -455.36187 -6.0156011 -9.5184524 -1.4926972 -7.0356536 -455.36187 0 200200 -455.36188 -455.36188 1.6639852 -1.0177945 5.6199038 0.38984632 -455.36188 0 200300 -455.36188 -455.36188 0.24970036 -0.62280987 -0.039495942 1.4114069 -455.36188 0 200400 -455.36188 -455.36188 0.072437564 0.12738374 0.015369001 0.074559952 -455.36188 0 200500 -455.36188 -455.36188 -0.01147947 0.026144835 -0.051460168 -0.0091230764 -455.36188 0 200510 -455.36188 -455.36188 0.041990634 0.11824753 -0.027173888 0.034898263 -455.36188 0 Loop time of 5.40333 on 1 procs for 540 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 = -455.356532587 -455.361877493 -455.361877493 Force two-norm initial, final = 1.49009 0.000109306 Force max component initial, final = 1.38888 9.6895e-05 Final line search alpha, max atom move = 1 9.6895e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3795 | 4.3795 | 4.3795 | 0.0 | 81.05 Neigh | 0.37487 | 0.37487 | 0.37487 | 0.0 | 6.94 Comm | 0.134 | 0.134 | 0.134 | 0.0 | 2.48 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.041949 | 0.041949 | 0.041949 | 0.0 | 0.78 Other | | 0.4728 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24994 ave 24994 max 24994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24994 Ave neighs/atom = 215.466 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200510 -455.52354 -455.52354 -512.61998 344.10596 -23.602726 -1858.3632 -455.52354 0 200600 -455.53044 -455.53044 -25.940943 -31.762231 -6.5760591 -39.484538 -455.53044 0 200700 -455.53051 -455.53051 -1.3626364 -0.45990944 -1.5048887 -2.123111 -455.53051 0 200800 -455.53051 -455.53051 -0.82999852 -0.78492788 0.45925045 -2.1643181 -455.53051 0 200900 -455.53051 -455.53051 -0.19100533 -0.097006457 -0.32453714 -0.15147239 -455.53051 0 201000 -455.53051 -455.53051 -0.0019984715 0.0037505552 0.037918235 -0.047664204 -455.53051 0 201100 -455.53051 -455.53051 -6.0589368e-06 8.1283268e-05 1.7338811e-05 -0.00011679889 -455.53051 0 201200 -455.53051 -455.53051 2.6514893e-06 7.6704657e-06 -6.2766597e-06 6.560662e-06 -455.53051 0 201300 -455.53051 -455.53051 -3.0980902e-08 -1.2605804e-08 -3.8156919e-08 -4.2179982e-08 -455.53051 0 Loop time of 7.87721 on 1 procs for 790 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 = -455.523537841 -455.530513494 -455.530513494 Force two-norm initial, final = 1.61597 5.45551e-11 Force max component initial, final = 1.52297 3.45694e-11 Final line search alpha, max atom move = 1 3.45694e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6512 | 6.6512 | 6.6512 | 0.0 | 84.44 Neigh | 0.37037 | 0.37037 | 0.37037 | 0.0 | 4.70 Comm | 0.22607 | 0.22607 | 0.22607 | 0.0 | 2.87 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.0015512 | 0.0015512 | 0.0015512 | 0.0 | 0.02 Other | | 0.6277 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201300 -455.71142 -455.71142 -458.94 436.80841 110.86596 -1924.4944 -455.71142 0 201400 -455.7194 -455.7194 -12.871546 4.9754009 2.3978316 -45.987871 -455.7194 0 201500 -455.71942 -455.71942 1.7465336 5.9591085 0.80812575 -1.5276335 -455.71942 0 201600 -455.71943 -455.71943 0.027922282 -0.34379855 1.0073664 -0.57980096 -455.71943 0 201700 -455.71943 -455.71943 0.063361229 0.023551196 0.050686876 0.11584561 -455.71943 0 201800 -455.71943 -455.71943 0.0048836325 0.008611239 0.0027138622 0.0033257961 -455.71943 0 201900 -455.71943 -455.71943 2.3973145e-05 3.7242733e-05 5.3433222e-05 -1.8756521e-05 -455.71943 0 202000 -455.71943 -455.71943 1.6521125e-07 2.153688e-06 6.3374694e-06 -7.9955237e-06 -455.71943 0 202100 -455.71943 -455.71943 -2.0377093e-08 -2.4134018e-08 -1.3998999e-08 -2.2998263e-08 -455.71943 0 202101 -455.71943 -455.71943 2.7696379e-08 -1.7083363e-08 1.6161678e-08 8.4010821e-08 -455.71943 0 Loop time of 7.90194 on 1 procs for 801 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 = -455.711424259 -455.719425883 -455.719425883 Force two-norm initial, final = 1.69412 7.90788e-11 Force max component initial, final = 1.57659 6.8832e-11 Final line search alpha, max atom move = 1 6.8832e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5777 | 6.5777 | 6.5777 | 0.0 | 83.24 Neigh | 0.37255 | 0.37255 | 0.37255 | 0.0 | 4.71 Comm | 0.22972 | 0.22972 | 0.22972 | 0.0 | 2.91 Output | 0.016655 | 0.016655 | 0.016655 | 0.0 | 0.21 Modify | 0.021982 | 0.021982 | 0.021982 | 0.0 | 0.28 Other | | 0.6833 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202101 -455.91128 -455.91128 -415.57358 571.86366 167.20975 -1985.7941 -455.91128 0 202200 -455.91988 -455.91988 8.5479982 -23.161649 84.632978 -35.827334 -455.91988 0 202300 -455.92008 -455.92008 10.538547 6.2635723 7.8735637 17.478504 -455.92008 0 202400 -455.92008 -455.92008 1.2182697 1.9279614 0.89546694 0.83138086 -455.92008 0 202500 -455.92008 -455.92008 0.028913489 -0.051760666 0.069622731 0.068878402 -455.92008 0 202600 -455.92008 -455.92008 -0.0057135064 2.0151664e-05 -0.012833456 -0.0043272148 -455.92008 0 202636 -455.92008 -455.92008 -0.001482232 -0.0014309584 -0.00054914249 -0.0024665951 -455.92008 0 Loop time of 5.61938 on 1 procs for 535 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 = -455.911276438 -455.920078582 -455.920078582 Force two-norm initial, final = 1.77564 2.38366e-06 Force max component initial, final = 1.62627 2.0204e-06 Final line search alpha, max atom move = 1 2.0204e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2495 | 4.2495 | 4.2495 | 0.0 | 75.62 Neigh | 0.60401 | 0.60401 | 0.60401 | 0.0 | 10.75 Comm | 0.38236 | 0.38236 | 0.38236 | 0.0 | 6.80 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.02 Other | | 0.3823 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 118 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202636 -456.11417 -456.11417 -415.19901 511.95901 224.83973 -1982.3958 -456.11417 0 202700 -456.12297 -456.12297 149.6536 214.30383 153.02702 81.629949 -456.12297 0 202800 -456.12322 -456.12322 4.4883823 18.211458 -5.1226012 0.37629011 -456.12322 0 202900 -456.12322 -456.12322 -1.3103814 -3.5590067 -1.1251811 0.75304349 -456.12322 0 203000 -456.12322 -456.12322 0.13130774 0.20846479 -0.054787424 0.24024586 -456.12322 0 203100 -456.12322 -456.12322 -0.10076473 0.020472762 -0.17129829 -0.15146868 -456.12322 0 203200 -456.12322 -456.12322 -0.0010370263 -0.0018717707 -0.00047461534 -0.00076469288 -456.12322 0 203300 -456.12322 -456.12322 -0.00035662855 -0.00050438415 -0.00042362211 -0.00014187939 -456.12322 0 203400 -456.12322 -456.12322 3.785253e-07 6.1229567e-06 3.6755924e-06 -8.6629732e-06 -456.12322 0 203485 -456.12322 -456.12322 1.8769236e-08 3.8484548e-08 -1.1567167e-09 1.8979878e-08 -456.12322 0 Loop time of 8.41586 on 1 procs for 849 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.114173783 -456.123218464 -456.123218464 Force two-norm initial, final = 1.76612 4.04407e-11 Force max component initial, final = 1.62299 3.14909e-11 Final line search alpha, max atom move = 1 3.14909e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9204 | 6.9204 | 6.9204 | 0.0 | 82.23 Neigh | 0.455 | 0.455 | 0.455 | 0.0 | 5.41 Comm | 0.2661 | 0.2661 | 0.2661 | 0.0 | 3.16 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.022119 | 0.022119 | 0.022119 | 0.0 | 0.26 Other | | 0.7519 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203485 -456.31008 -456.31008 -394.61204 405.02309 293.94574 -1882.8049 -456.31008 0 203500 -456.31709 -456.31709 -32.533175 -63.145168 -63.141244 28.686888 -456.31709 0 203600 -456.31845 -456.31845 -46.881763 -136.76452 20.577629 -24.458397 -456.31845 0 203700 -456.31849 -456.31849 2.4243812 4.3061507 -1.9890754 4.9560683 -456.31849 0 203800 -456.31849 -456.31849 0.27055634 0.88045859 1.4776122 -1.5464018 -456.31849 0 203900 -456.31849 -456.31849 0.0214403 0.053653297 0.15362939 -0.14296179 -456.31849 0 204000 -456.31849 -456.31849 0.028294381 0.071492026 0.089880067 -0.076488951 -456.31849 0 204018 -456.31849 -456.31849 0.02748232 0.033402727 0.035787462 0.013256773 -456.31849 0 Loop time of 5.36018 on 1 procs for 533 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 = -456.310083511 -456.31849053 -456.31849053 Force two-norm initial, final = 1.67246 4.68672e-05 Force max component initial, final = 1.541 2.92822e-05 Final line search alpha, max atom move = 1 2.92822e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4582 | 4.4582 | 4.4582 | 0.0 | 83.17 Neigh | 0.39387 | 0.39387 | 0.39387 | 0.0 | 7.35 Comm | 0.11382 | 0.11382 | 0.11382 | 0.0 | 2.12 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.02 Other | | 0.393 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25073 ave 25073 max 25073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25073 Ave neighs/atom = 216.147 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204018 -456.4876 -456.4876 -415.79791 245.82648 208.20526 -1701.4255 -456.4876 0 204100 -456.49453 -456.49453 -30.607777 -25.856585 -6.9967352 -58.97001 -456.49453 0 204200 -456.49465 -456.49465 -2.9407055 -3.0752263 -5.2640232 -0.48286694 -456.49465 0 204300 -456.49465 -456.49465 2.4864963 1.5377849 6.3721675 -0.4504635 -456.49465 0 204400 -456.49465 -456.49465 0.010945214 0.11684777 -0.081078949 -0.0029331828 -456.49465 0 204500 -456.49465 -456.49465 -0.018011424 -0.03559156 -0.032799187 0.014356474 -456.49465 0 204548 -456.49465 -456.49465 0.0090390184 -0.0063565842 0.0039933018 0.029480338 -456.49465 0 Loop time of 5.54168 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 = -456.487600487 -456.494653822 -456.494653822 Force two-norm initial, final = 1.49027 2.55647e-05 Force max component initial, final = 1.39218 2.41265e-05 Final line search alpha, max atom move = 1 2.41265e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2831 | 4.2831 | 4.2831 | 0.0 | 77.29 Neigh | 0.54683 | 0.54683 | 0.54683 | 0.0 | 9.87 Comm | 0.11656 | 0.11656 | 0.11656 | 0.0 | 2.10 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.02 Other | | 0.594 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4786 ave 4786 max 4786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204548 -456.63559 -456.63559 -227.28913 160.2113 464.96369 -1307.0424 -456.63559 0 204600 -456.64001 -456.64001 -43.577197 -52.982567 -58.533304 -19.215721 -456.64001 0 204700 -456.64013 -456.64013 -2.5285336 -1.5647438 -4.1078991 -1.9129579 -456.64013 0 204800 -456.64014 -456.64014 6.9263919 1.7229211 5.3875525 13.668702 -456.64014 0 204900 -456.64014 -456.64014 0.41288962 0.17027498 0.40471776 0.66367613 -456.64014 0 205000 -456.64014 -456.64014 0.0017472901 0.0023412459 0.00089183834 0.002008786 -456.64014 0 205100 -456.64014 -456.64014 1.2001593e-05 -0.00010406845 0.00011449 2.558322e-05 -456.64014 0 205183 -456.64014 -456.64014 -3.8642632e-07 -2.4349402e-06 1.9369811e-06 -6.6131993e-07 -456.64014 0 Loop time of 6.31406 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 = -456.635590219 -456.640135946 -456.640135946 Force two-norm initial, final = 1.20249 3.09105e-09 Force max component initial, final = 1.06919 1.99135e-09 Final line search alpha, max atom move = 1 1.99135e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3383 | 5.3383 | 5.3383 | 0.0 | 84.55 Neigh | 0.26304 | 0.26304 | 0.26304 | 0.0 | 4.17 Comm | 0.21692 | 0.21692 | 0.21692 | 0.0 | 3.44 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0012696 | 0.0012696 | 0.0012696 | 0.0 | 0.02 Other | | 0.4943 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 77 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205183 -456.74488 -456.74488 -120.70254 45.176949 516.20602 -923.49058 -456.74488 0 205200 -456.74679 -456.74679 -28.662488 -111.90108 64.755406 -38.841789 -456.74679 0 205300 -456.74723 -456.74723 -3.3715925 -2.1368486 -3.2931396 -4.6847893 -456.74723 0 205400 -456.74723 -456.74723 0.21397143 -0.38557963 0.01464583 1.0128481 -456.74723 0 205500 -456.74723 -456.74723 0.12638154 0.075136773 -0.023379121 0.32738696 -456.74723 0 205600 -456.74723 -456.74723 -0.14155244 -0.18396976 -0.18900294 -0.051684606 -456.74723 0 205700 -456.74723 -456.74723 0.14970937 0.072516045 0.12578401 0.25082804 -456.74723 0 205800 -456.74723 -456.74723 -0.0014251469 0.0059112699 0.0087799118 -0.018966622 -456.74723 0 205900 -456.74723 -456.74723 5.8632937e-05 0.00049484236 0.00047615359 -0.00079509713 -456.74723 0 206000 -456.74723 -456.74723 -1.5912181e-05 -2.0796496e-05 -1.9350496e-05 -7.5895521e-06 -456.74723 0 206021 -456.74723 -456.74723 1.3611042e-07 1.9367272e-07 9.8620194e-08 1.1603835e-07 -456.74723 0 Loop time of 8.20413 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.744875346 -456.747233994 -456.747233994 Force two-norm initial, final = 0.9078 2.54641e-10 Force max component initial, final = 0.755326 1.58389e-10 Final line search alpha, max atom move = 1 1.58389e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8898 | 6.8898 | 6.8898 | 0.0 | 83.98 Neigh | 0.34329 | 0.34329 | 0.34329 | 0.0 | 4.18 Comm | 0.1944 | 0.1944 | 0.1944 | 0.0 | 2.37 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.0017052 | 0.0017052 | 0.0017052 | 0.0 | 0.02 Other | | 0.7746 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206021 -456.81051 -456.81051 -163.49553 -324.67722 439.68787 -605.49724 -456.81051 0 206100 -456.81149 -456.81149 3.6143446 -31.933033 38.213885 4.5621811 -456.81149 0 206200 -456.81152 -456.81152 -0.24413546 -0.57453187 -0.26353689 0.10566239 -456.81152 0 206300 -456.81152 -456.81152 -0.067264099 -0.10695315 -0.069901491 -0.024937651 -456.81152 0 206400 -456.81152 -456.81152 0.023383211 0.00040967918 -0.015981836 0.085721789 -456.81152 0 206463 -456.81152 -456.81152 -0.00023792378 -0.00020224848 -0.00022681048 -0.00028471238 -456.81152 0 Loop time of 4.47906 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 = -456.810513916 -456.811518421 -456.811518421 Force two-norm initial, final = 0.688599 3.41527e-07 Force max component initial, final = 0.4952 2.32866e-07 Final line search alpha, max atom move = 1 2.32866e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6634 | 3.6634 | 3.6634 | 0.0 | 81.79 Neigh | 0.34559 | 0.34559 | 0.34559 | 0.0 | 7.72 Comm | 0.24376 | 0.24376 | 0.24376 | 0.0 | 5.44 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.02 Other | | 0.2253 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 68 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206463 -456.83102 -456.83102 52.57687 -416.8712 667.10144 -92.499626 -456.83102 0 206500 -456.83119 -456.83119 -5.6631016 -8.3210836 -4.3185169 -4.3497044 -456.83119 0 206600 -456.8312 -456.8312 -1.8873914 -2.170807 -2.6193201 -0.8720472 -456.8312 0 206700 -456.8312 -456.8312 -1.4581092 -2.0967119 -2.6296 0.3519844 -456.8312 0 206800 -456.8312 -456.8312 -0.6137057 -0.18056247 -1.0045626 -0.65599207 -456.8312 0 206900 -456.8312 -456.8312 -0.068077029 0.092838427 -0.084857146 -0.21221237 -456.8312 0 207000 -456.8312 -456.8312 0.031453449 -0.1028936 0.04925692 0.14799702 -456.8312 0 207100 -456.8312 -456.8312 -0.0009318069 0.024399837 -0.0036031087 -0.023592149 -456.8312 0 207200 -456.8312 -456.8312 -0.0020292443 -0.0001545734 0.0047630166 -0.010696176 -456.8312 0 207300 -456.8312 -456.8312 6.8319943e-09 3.6546726e-07 -2.9263464e-08 -3.1570782e-07 -456.8312 0 207400 -456.8312 -456.8312 -3.7919562e-08 -4.8450292e-09 -3.3224468e-08 -7.5689189e-08 -456.8312 0 207500 -456.8312 -456.8312 -1.4436264e-09 2.8217041e-09 -7.996963e-09 8.4437973e-10 -456.8312 0 207508 -456.8312 -456.8312 -6.30472e-09 -1.3738711e-08 3.885619e-09 -9.0610678e-09 -456.8312 0 Loop time of 9.80961 on 1 procs for 1045 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.831019536 -456.831204912 -456.831204912 Force two-norm initial, final = 0.649624 1.40421e-11 Force max component initial, final = 0.545531 1.1237e-11 Final line search alpha, max atom move = 1 1.1237e-11 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3931 | 8.3931 | 8.3931 | 0.0 | 85.56 Neigh | 0.11947 | 0.11947 | 0.11947 | 0.0 | 1.22 Comm | 0.44992 | 0.44992 | 0.44992 | 0.0 | 4.59 Output | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.00 Modify | 0.002054 | 0.002054 | 0.002054 | 0.0 | 0.02 Other | | 0.8446 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25083 ave 25083 max 25083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25083 Ave neighs/atom = 216.233 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207508 -456.81202 -456.81202 -27.505454 -800.69853 600.91197 117.27019 -456.81202 0 207600 -456.81226 -456.81226 0.22019661 -0.6152622 0.4856757 0.79017633 -456.81226 0 207700 -456.81226 -456.81226 -0.062386306 0.023267198 -0.07489048 -0.13553564 -456.81226 0 207800 -456.81226 -456.81226 0.0023970393 0.0035245567 0.0020295598 0.0016370013 -456.81226 0 207900 -456.81226 -456.81226 1.4704567e-05 5.5863302e-06 2.0007022e-05 1.8520348e-05 -456.81226 0 208000 -456.81226 -456.81226 -3.6268239e-08 -2.3413348e-08 -2.9841175e-08 -5.5550193e-08 -456.81226 0 208100 -456.81226 -456.81226 1.3333331e-08 8.9202007e-09 2.5803645e-08 5.2761469e-09 -456.81226 0 208200 -456.81226 -456.81226 3.8680413e-10 4.8209756e-11 1.0333171e-09 7.888551e-11 -456.81226 0 208205 -456.81226 -456.81226 -4.8376432e-09 -5.931374e-09 -3.1312137e-09 -5.4503419e-09 -456.81226 0 Loop time of 6.53669 on 1 procs for 697 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.812022659 -456.812264954 -456.812264954 Force two-norm initial, final = 0.826001 7.746e-12 Force max component initial, final = 0.654777 4.85194e-12 Final line search alpha, max atom move = 1 4.85194e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7499 | 5.7499 | 5.7499 | 0.0 | 87.96 Neigh | 0.04899 | 0.04899 | 0.04899 | 0.0 | 0.75 Comm | 0.23217 | 0.23217 | 0.23217 | 0.0 | 3.55 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.042208 | 0.042208 | 0.042208 | 0.0 | 0.65 Other | | 0.4632 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208205 -456.75077 -456.75077 94.793753 -65.057322 -221.43837 570.87695 -456.75077 0 208300 -456.75157 -456.75157 -3.9126771 -9.5148656 3.1986041 -5.4217698 -456.75157 0 208400 -456.75158 -456.75158 0.90411688 1.3816324 0.64531902 0.68539924 -456.75158 0 208500 -456.75158 -456.75158 -0.20598544 -0.36207678 0.095429099 -0.35130863 -456.75158 0 208600 -456.75158 -456.75158 0.019968607 0.24744264 0.04233811 -0.22987493 -456.75158 0 208700 -456.75158 -456.75158 -0.032558168 -0.14336355 0.098023422 -0.052334376 -456.75158 0 208800 -456.75158 -456.75158 0.00076693823 -0.023377645 -0.011174846 0.036853305 -456.75158 0 208836 -456.75158 -456.75158 -0.00087112641 0.0043092924 -0.0022892375 -0.0046334341 -456.75158 0 Loop time of 6.17508 on 1 procs for 631 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.750766878 -456.751581391 -456.751581391 Force two-norm initial, final = 0.528161 7.88765e-06 Force max component initial, final = 0.466832 3.78857e-06 Final line search alpha, max atom move = 1 3.78857e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5617 | 5.5617 | 5.5617 | 0.0 | 90.07 Neigh | 0.26084 | 0.26084 | 0.26084 | 0.0 | 4.22 Comm | 0.077432 | 0.077432 | 0.077432 | 0.0 | 1.25 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0013547 | 0.0013547 | 0.0013547 | 0.0 | 0.02 Other | | 0.2735 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208836 -456.69072 -456.69072 56.640037 -900.98801 547.41708 523.49104 -456.69072 0 208900 -456.6917 -456.6917 2.3223011 0.89290046 -5.9985293 12.072532 -456.6917 0 209000 -456.69171 -456.69171 2.8121422 1.1854353 3.5898143 3.6611769 -456.69171 0 209100 -456.69171 -456.69171 -1.2194039 -2.3712253 -2.7027276 1.4157414 -456.69171 0 209200 -456.69171 -456.69171 -0.36595033 1.1660919 -0.31696654 -1.9469763 -456.69171 0 209300 -456.69171 -456.69171 -0.19725511 -0.27355869 -0.19448153 -0.12372512 -456.69171 0 209400 -456.69171 -456.69171 0.037565135 -0.014295004 0.07440254 0.052587868 -456.69171 0 209500 -456.69171 -456.69171 -0.0028968044 0.016427633 0.013921032 -0.039039078 -456.69171 0 209600 -456.69171 -456.69171 -0.00034479455 -0.00046014216 -0.00040026806 -0.00017397342 -456.69171 0 209672 -456.69171 -456.69171 -2.0211942e-08 9.0337737e-09 -9.1524799e-08 2.18552e-08 -456.69171 0 Loop time of 8.01844 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 = -456.69072202 -456.691709607 -456.691709607 Force two-norm initial, final = 0.976691 7.97111e-10 Force max component initial, final = 0.73682 1.90283e-10 Final line search alpha, max atom move = 1 1.90283e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8148 | 6.8148 | 6.8148 | 0.0 | 84.99 Neigh | 0.12617 | 0.12617 | 0.12617 | 0.0 | 1.57 Comm | 0.28293 | 0.28293 | 0.28293 | 0.0 | 3.53 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.00 Modify | 0.017968 | 0.017968 | 0.017968 | 0.0 | 0.22 Other | | 0.7762 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209672 -456.61135 -456.61135 162.84144 -861.08725 570.49922 779.11234 -456.61135 0 209700 -456.61288 -456.61288 23.630846 15.572767 -34.741676 90.061447 -456.61288 0 209800 -456.61298 -456.61298 0.37227051 -0.95303417 -1.4141223 3.483968 -456.61298 0 209900 -456.61298 -456.61298 1.4843527 2.9746588 -0.46311936 1.9415185 -456.61298 0 210000 -456.61298 -456.61298 -0.32550495 -0.45310836 0.70422283 -1.2276293 -456.61298 0 210100 -456.61298 -456.61298 0.016244771 0.029285681 0.024178917 -0.0047302866 -456.61298 0 210200 -456.61298 -456.61298 0.00055519665 -3.3799109e-05 0.00067022169 0.0010291674 -456.61298 0 210264 -456.61298 -456.61298 -0.00019215576 -0.00025373532 -0.00012537532 -0.00019735663 -456.61298 0 Loop time of 5.79443 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 = -456.611349064 -456.612976786 -456.612976786 Force two-norm initial, final = 1.08013 4.0139e-07 Force max component initial, final = 0.704214 2.07601e-07 Final line search alpha, max atom move = 1 2.07601e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9351 | 4.9351 | 4.9351 | 0.0 | 85.17 Neigh | 0.14923 | 0.14923 | 0.14923 | 0.0 | 2.58 Comm | 0.19334 | 0.19334 | 0.19334 | 0.0 | 3.34 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0012023 | 0.0012023 | 0.0012023 | 0.0 | 0.02 Other | | 0.5153 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210264 -456.52423 -456.52423 183.76231 -818.75697 516.51421 853.5297 -456.52423 0 210300 -456.52599 -456.52599 -9.0011699 -3.0571897 -12.113951 -11.832369 -456.52599 0 210400 -456.52607 -456.52607 -0.92139485 -0.15804208 -1.1944444 -1.4116981 -456.52607 0 210500 -456.52607 -456.52607 0.01911355 0.65665903 0.23722797 -0.83654635 -456.52607 0 210600 -456.52607 -456.52607 0.037746741 -0.15888132 -0.14878544 0.42090698 -456.52607 0 210700 -456.52607 -456.52607 0.052712023 -0.19863207 0.22363209 0.13313605 -456.52607 0 210730 -456.52607 -456.52607 0.00073766028 0.0078254224 -0.010488838 0.0048763964 -456.52607 0 Loop time of 4.64153 on 1 procs for 466 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.52422904 -456.52607099 -456.52607099 Force two-norm initial, final = 1.08141 1.5712e-05 Force max component initial, final = 0.6981 8.57801e-06 Final line search alpha, max atom move = 1 8.57801e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8421 | 3.8421 | 3.8421 | 0.0 | 82.78 Neigh | 0.19702 | 0.19702 | 0.19702 | 0.0 | 4.24 Comm | 0.14214 | 0.14214 | 0.14214 | 0.0 | 3.06 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.00 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.02 Other | | 0.4591 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210730 -456.43965 -456.43965 244.77913 -562.10088 444.7058 851.73249 -456.43965 0 210800 -456.44136 -456.44136 -50.398817 -60.672161 -57.474325 -33.049965 -456.44136 0 210900 -456.44138 -456.44138 -0.066653789 0.081037053 -0.14467057 -0.13632785 -456.44138 0 211000 -456.44138 -456.44138 0.42502261 0.90466198 0.28751753 0.082888316 -456.44138 0 211100 -456.44138 -456.44138 -0.060852909 -0.047817273 -0.024685369 -0.11005608 -456.44138 0 211200 -456.44138 -456.44138 -0.0020680554 -0.0065682498 -0.0045206913 0.0048847747 -456.44138 0 211300 -456.44138 -456.44138 -1.3354002e-05 4.1935542e-05 1.0325135e-05 -9.2322682e-05 -456.44138 0 211400 -456.44138 -456.44138 1.5619167e-07 -2.3686122e-06 -2.2666333e-05 2.550352e-05 -456.44138 0 211500 -456.44138 -456.44138 -5.7269707e-08 3.3790894e-09 -3.8332648e-08 -1.3685556e-07 -456.44138 0 211600 -456.44138 -456.44138 1.1841876e-08 8.8001615e-09 9.7917003e-09 1.6933765e-08 -456.44138 0 211647 -456.44138 -456.44138 1.1220097e-09 2.3005585e-09 9.067291e-09 -8.0018203e-09 -456.44138 0 Loop time of 8.86009 on 1 procs for 917 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 = -456.439654853 -456.441382792 -456.441382792 Force two-norm initial, final = 0.939652 1.02497e-11 Force max component initial, final = 0.696707 7.41691e-12 Final line search alpha, max atom move = 1 7.41691e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5664 | 7.5664 | 7.5664 | 0.0 | 85.40 Neigh | 0.22298 | 0.22298 | 0.22298 | 0.0 | 2.52 Comm | 0.27172 | 0.27172 | 0.27172 | 0.0 | 3.07 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.0017657 | 0.0017657 | 0.0017657 | 0.0 | 0.02 Other | | 0.7968 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211647 -456.36605 -456.36605 128.3424 -657.42287 321.62539 720.82469 -456.36605 0 211700 -456.36729 -456.36729 7.2700806 59.759309 -26.409236 -11.539831 -456.36729 0 211800 -456.36731 -456.36731 -0.87155523 -2.5841382 -0.83155231 0.80102479 -456.36731 0 211900 -456.36732 -456.36732 0.95089916 0.37877922 1.0892748 1.3846435 -456.36732 0 212000 -456.36732 -456.36732 -0.024258379 -0.64467213 0.076543299 0.4953537 -456.36732 0 212100 -456.36732 -456.36732 0.0009591395 0.0033818253 -0.00041014479 -9.4262005e-05 -456.36732 0 212200 -456.36732 -456.36732 1.1056879e-05 8.3973382e-07 -5.8494331e-06 3.8180337e-05 -456.36732 0 212300 -456.36732 -456.36732 -9.6269315e-09 -9.7730398e-09 1.7743042e-09 -2.0882059e-08 -456.36732 0 212319 -456.36732 -456.36732 -3.3704418e-10 1.9465452e-09 -8.1053245e-09 5.1476467e-09 -456.36732 0 Loop time of 6.5735 on 1 procs for 672 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 = -456.36605393 -456.367315344 -456.367315344 Force two-norm initial, final = 0.862536 1.02846e-11 Force max component initial, final = 0.589711 6.63082e-12 Final line search alpha, max atom move = 1 6.63082e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4826 | 5.4826 | 5.4826 | 0.0 | 83.40 Neigh | 0.27742 | 0.27742 | 0.27742 | 0.0 | 4.22 Comm | 0.23386 | 0.23386 | 0.23386 | 0.0 | 3.56 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.042164 | 0.042164 | 0.042164 | 0.0 | 0.64 Other | | 0.5372 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212319 -456.30864 -456.30864 0.023788317 -558.46234 181.92304 376.61067 -456.30864 0 212400 -456.30931 -456.30931 0.96302732 -0.96945608 0.65299628 3.2055417 -456.30931 0 212500 -456.30932 -456.30932 0.017991978 0.60433408 -1.2569573 0.70659913 -456.30932 0 212600 -456.30932 -456.30932 0.23733651 -0.14878183 0.072905103 0.78788627 -456.30932 0 212700 -456.30932 -456.30932 0.0097486496 0.2236232 0.011894509 -0.20627176 -456.30932 0 212800 -456.30932 -456.30932 -0.0087390673 -0.010226819 -0.0089464398 -0.0070439428 -456.30932 0 212900 -456.30932 -456.30932 -2.5624272e-05 -4.7306803e-05 -5.1439176e-05 2.1873162e-05 -456.30932 0 213000 -456.30932 -456.30932 -1.0408774e-08 -3.3485476e-08 -1.4069375e-07 1.429529e-07 -456.30932 0 213100 -456.30932 -456.30932 -4.8134436e-09 -4.1760927e-09 -4.0731126e-09 -6.1911256e-09 -456.30932 0 213193 -456.30932 -456.30932 8.8690171e-09 -9.2521715e-09 1.2850183e-08 2.300904e-08 -456.30932 0 Loop time of 8.3523 on 1 procs for 874 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 = -456.308644737 -456.309315568 -456.309315568 Force two-norm initial, final = 0.587718 2.31819e-11 Force max component initial, final = 0.456927 1.88238e-11 Final line search alpha, max atom move = 1 1.88238e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.036 | 7.036 | 7.036 | 0.0 | 84.24 Neigh | 0.2227 | 0.2227 | 0.2227 | 0.0 | 2.67 Comm | 0.36098 | 0.36098 | 0.36098 | 0.0 | 4.32 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0017152 | 0.0017152 | 0.0017152 | 0.0 | 0.02 Other | | 0.7306 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213193 -456.27111 -456.27111 -10.40359 -290.89267 154.48437 105.19752 -456.27111 0 213200 -456.27128 -456.27128 -43.185255 -42.969632 -72.315689 -14.270443 -456.27128 0 213300 -456.27136 -456.27136 -2.2871239 3.0390848 -7.4087743 -2.4916822 -456.27136 0 213400 -456.27137 -456.27137 1.2154157 1.5573509 1.6872343 0.40166178 -456.27137 0 213500 -456.27137 -456.27137 0.68624367 -0.22938404 0.95229319 1.3358219 -456.27137 0 213600 -456.27137 -456.27137 0.014545057 -0.038690977 0.20985643 -0.12753028 -456.27137 0 213700 -456.27137 -456.27137 0.011847037 0.014655647 0.0065552001 0.014330263 -456.27137 0 213722 -456.27137 -456.27137 0.00023593468 4.3199634e-05 -0.0014615936 0.002126198 -456.27137 0 Loop time of 5.14726 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 = -456.271105665 -456.271371983 -456.271371983 Force two-norm initial, final = 0.297501 3.46177e-06 Force max component initial, final = 0.238015 1.73966e-06 Final line search alpha, max atom move = 1 1.73966e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3364 | 4.3364 | 4.3364 | 0.0 | 84.25 Neigh | 0.23184 | 0.23184 | 0.23184 | 0.0 | 4.50 Comm | 0.12719 | 0.12719 | 0.12719 | 0.0 | 2.47 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.02 Other | | 0.4506 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213722 -456.255 -456.255 -23.271659 -97.125072 56.669205 -29.359109 -456.255 0 213800 -456.25503 -456.25503 1.5486355 4.7320305 -2.1280721 2.0419482 -456.25503 0 213900 -456.25503 -456.25503 1.4616023 -1.3942901 1.5040114 4.2750855 -456.25503 0 214000 -456.25503 -456.25503 0.15791736 -0.01182045 0.17811963 0.3074529 -456.25503 0 214100 -456.25503 -456.25503 0.030952567 0.016212374 0.0118916 0.064753728 -456.25503 0 214200 -456.25503 -456.25503 0.013331428 0.025489515 -0.013532665 0.028037435 -456.25503 0 214300 -456.25503 -456.25503 0.0063478691 -0.00028797925 0.0053815459 0.013950041 -456.25503 0 214400 -456.25503 -456.25503 -0.0017577332 -0.0021101308 -0.0030252014 -0.00013786746 -456.25503 0 214500 -456.25503 -456.25503 -1.654207e-08 1.5240126e-08 3.1755747e-09 -6.8041911e-08 -456.25503 0 214506 -456.25503 -456.25503 2.5976191e-08 -4.6472691e-08 -1.0678982e-07 2.3119109e-07 -456.25503 0 Loop time of 7.40065 on 1 procs for 784 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.255000301 -456.255028955 -456.255028955 Force two-norm initial, final = 0.0997381 2.14068e-10 Force max component initial, final = 0.07947 1.89165e-10 Final line search alpha, max atom move = 1 1.89165e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3686 | 6.3686 | 6.3686 | 0.0 | 86.05 Neigh | 0.026959 | 0.026959 | 0.026959 | 0.0 | 0.36 Comm | 0.21634 | 0.21634 | 0.21634 | 0.0 | 2.92 Output | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.00 Modify | 0.021894 | 0.021894 | 0.021894 | 0.0 | 0.30 Other | | 0.7665 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214506 -456.26276 -456.26276 -169.45227 -48.035574 -120.52618 -339.79504 -456.26276 0 214600 -456.26291 -456.26291 2.5988492 -4.2624114 5.1978167 6.8611422 -456.26291 0 214700 -456.26292 -456.26292 1.356066 -0.44051651 2.7464088 1.7623057 -456.26292 0 214800 -456.26292 -456.26292 -0.7992035 -2.0677273 0.069818107 -0.39970124 -456.26292 0 214900 -456.26292 -456.26292 0.10436249 0.10490965 0.12989336 0.078284466 -456.26292 0 215000 -456.26292 -456.26292 -0.00072237118 -0.00064438024 -0.0010978357 -0.00042489756 -456.26292 0 215100 -456.26292 -456.26292 -0.00020745652 -6.9072107e-05 -0.00038224557 -0.00017105189 -456.26292 0 215200 -456.26292 -456.26292 -1.2047875e-05 -5.6474642e-06 -1.7283008e-05 -1.3213151e-05 -456.26292 0 215300 -456.26292 -456.26292 -5.7525335e-08 -1.4576011e-07 -9.3091165e-08 6.6275271e-08 -456.26292 0 215348 -456.26292 -456.26292 6.4291955e-09 1.1888208e-08 5.9588022e-10 6.8034984e-09 -456.26292 0 Loop time of 8.09081 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 = -456.262755674 -456.262921841 -456.262921841 Force two-norm initial, final = 0.302136 1.15837e-11 Force max component initial, final = 0.278025 9.72621e-12 Final line search alpha, max atom move = 1 9.72621e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2886 | 7.2886 | 7.2886 | 0.0 | 90.08 Neigh | 0.14407 | 0.14407 | 0.14407 | 0.0 | 1.78 Comm | 0.24482 | 0.24482 | 0.24482 | 0.0 | 3.03 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.0016539 | 0.0016539 | 0.0016539 | 0.0 | 0.02 Other | | 0.4114 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215348 -456.29457 -456.29457 -189.44292 137.4903 -222.15699 -483.66207 -456.29457 0 215400 -456.29497 -456.29497 22.189673 51.487742 4.6485444 10.432733 -456.29497 0 215500 -456.29499 -456.29499 1.965611 0.00086898143 4.5263116 1.3696525 -456.29499 0 215600 -456.29499 -456.29499 -2.1095805 -2.2222962 -1.1242563 -2.982189 -456.29499 0 215700 -456.29499 -456.29499 0.92897169 0.43129424 0.27586856 2.0797523 -456.29499 0 215800 -456.29499 -456.29499 0.00018000523 0.0011868104 -0.0009226113 0.00027581655 -456.29499 0 215900 -456.29499 -456.29499 -9.7607842e-05 0.00049669609 -0.0001021457 -0.00068737391 -456.29499 0 216000 -456.29499 -456.29499 3.7686358e-05 -9.2731897e-06 0.00010070934 2.1622919e-05 -456.29499 0 216100 -456.29499 -456.29499 2.0107144e-07 5.2469883e-07 7.5348229e-08 3.1672515e-09 -456.29499 0 216143 -456.29499 -456.29499 4.3033744e-08 3.7112992e-08 2.5769627e-08 6.6218612e-08 -456.29499 0 Loop time of 7.77501 on 1 procs for 795 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.294569079 -456.294989329 -456.294989329 Force two-norm initial, final = 0.461318 7.40207e-11 Force max component initial, final = 0.3957 5.41757e-11 Final line search alpha, max atom move = 1 5.41757e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5685 | 6.5685 | 6.5685 | 0.0 | 84.48 Neigh | 0.28707 | 0.28707 | 0.28707 | 0.0 | 3.69 Comm | 0.15861 | 0.15861 | 0.15861 | 0.0 | 2.04 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0016205 | 0.0016205 | 0.0016205 | 0.0 | 0.02 Other | | 0.7589 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216143 -456.34804 -456.34804 -77.168169 498.96765 -209.46318 -521.00898 -456.34804 0 216200 -456.3487 -456.3487 4.5926349 32.974966 -19.14261 -0.054451218 -456.3487 0 216300 -456.34872 -456.34872 1.0552222 1.2349496 3.252501 -1.3217838 -456.34872 0 216400 -456.34872 -456.34872 -0.97814926 -1.8078422 -0.56210118 -0.56450437 -456.34872 0 216500 -456.34872 -456.34872 0.023696235 -0.079875443 0.11388168 0.037082469 -456.34872 0 216561 -456.34872 -456.34872 -0.0011824937 0.0099807135 0.016552711 -0.030080906 -456.34872 0 Loop time of 4.25765 on 1 procs for 418 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 = -456.348039317 -456.348718868 -456.348718868 Force two-norm initial, final = 0.631071 2.96244e-05 Force max component initial, final = 0.426206 2.46095e-05 Final line search alpha, max atom move = 1 2.46095e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5396 | 3.5396 | 3.5396 | 0.0 | 83.14 Neigh | 0.30307 | 0.30307 | 0.30307 | 0.0 | 7.12 Comm | 0.14382 | 0.14382 | 0.14382 | 0.0 | 3.38 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.02 Other | | 0.2701 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 216.828 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216561 -456.41799 -456.41799 -110.33302 650.32588 -304.72136 -676.60357 -456.41799 0 216600 -456.41935 -456.41935 23.736692 58.929212 -22.582419 34.863283 -456.41935 0 216700 -456.41953 -456.41953 -5.9377359 -8.7268845 -3.0983843 -5.987939 -456.41953 0 216800 -456.41955 -456.41955 -0.94845348 -1.6083193 -0.92828941 -0.30875171 -456.41955 0 216900 -456.41955 -456.41955 -0.24408629 -0.11969079 -1.2075664 0.59499836 -456.41955 0 217000 -456.41955 -456.41955 0.1531904 0.12398919 0.39834975 -0.062767732 -456.41955 0 217100 -456.41955 -456.41955 0.020572561 0.035298329 0.012248321 0.014171034 -456.41955 0 217122 -456.41955 -456.41955 0.0069628066 0.0030707172 0.0048920438 0.012925659 -456.41955 0 Loop time of 5.79856 on 1 procs for 561 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.417993965 -456.419547577 -456.419547577 Force two-norm initial, final = 0.828619 1.22271e-05 Force max component initial, final = 0.55346 1.05744e-05 Final line search alpha, max atom move = 1 1.05744e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.505 | 4.505 | 4.505 | 0.0 | 77.69 Neigh | 0.38113 | 0.38113 | 0.38113 | 0.0 | 6.57 Comm | 0.25206 | 0.25206 | 0.25206 | 0.0 | 4.35 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.02 Other | | 0.659 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217122 -456.50039 -456.50039 -228.79342 553.95569 -426.64129 -813.69466 -456.50039 0 217200 -456.5022 -456.5022 5.600372 -9.90737 4.5418734 22.166613 -456.5022 0 217300 -456.50227 -456.50227 -3.7885399 -6.7624747 -0.27897192 -4.324173 -456.50227 0 217400 -456.50227 -456.50227 -1.5724326 -2.9222131 -0.28590653 -1.5091782 -456.50227 0 217500 -456.50227 -456.50227 -0.16323678 -0.30773697 -0.19555542 0.013582052 -456.50227 0 217600 -456.50227 -456.50227 0.018658391 0.028399172 0.015805851 0.01177015 -456.50227 0 217695 -456.50227 -456.50227 -5.993054e-05 -0.00015156663 -8.2760892e-05 5.4535898e-05 -456.50227 0 Loop time of 5.96334 on 1 procs for 573 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 = -456.500387271 -456.502270833 -456.502270833 Force two-norm initial, final = 0.905934 3.48393e-07 Force max component initial, final = 0.665514 1.23913e-07 Final line search alpha, max atom move = 1 1.23913e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7735 | 4.7735 | 4.7735 | 0.0 | 80.05 Neigh | 0.5214 | 0.5214 | 0.5214 | 0.0 | 8.74 Comm | 0.18748 | 0.18748 | 0.18748 | 0.0 | 3.14 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 0.02 Other | | 0.4797 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217695 -456.58777 -456.58777 -111.85219 886.22703 -466.68435 -755.09924 -456.58777 0 217700 -456.58893 -456.58893 -229.97034 -152.76569 -370.80111 -166.34424 -456.58893 0 217800 -456.58953 -456.58953 -3.2928616 -6.2404103 -4.9762775 1.3381032 -456.58953 0 217900 -456.58954 -456.58954 -0.27181094 -0.48531794 -0.47629122 0.14617634 -456.58954 0 218000 -456.58954 -456.58954 0.037650717 -0.47407251 -0.034919227 0.62194389 -456.58954 0 218100 -456.58954 -456.58954 0.0060470437 0.0050028257 0.0043418237 0.0087964817 -456.58954 0 218200 -456.58954 -456.58954 -0.00055669156 -2.619814e-05 -0.001464422 -0.00017945452 -456.58954 0 218300 -456.58954 -456.58954 -1.5028129e-07 -1.5943265e-07 -1.0151594e-07 -1.8989527e-07 -456.58954 0 218400 -456.58954 -456.58954 1.5088735e-10 -2.7116803e-09 -1.9729686e-09 5.137311e-09 -456.58954 0 218470 -456.58954 -456.58954 -9.111391e-10 6.5540913e-09 -3.9761044e-09 -5.3114042e-09 -456.58954 0 Loop time of 7.64097 on 1 procs for 775 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 = -456.587769154 -456.58953578 -456.58953578 Force two-norm initial, final = 1.05009 1.09993e-11 Force max component initial, final = 0.724697 5.35723e-12 Final line search alpha, max atom move = 1 5.35723e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4938 | 6.4938 | 6.4938 | 0.0 | 84.99 Neigh | 0.28119 | 0.28119 | 0.28119 | 0.0 | 3.68 Comm | 0.22789 | 0.22789 | 0.22789 | 0.0 | 2.98 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0014865 | 0.0014865 | 0.0014865 | 0.0 | 0.02 Other | | 0.6363 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 53 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218470 -456.67001 -456.67001 -101.45297 922.90382 -526.92549 -700.33724 -456.67001 0 218500 -456.67145 -456.67145 -7.575474 1.5882105 -13.531245 -10.783388 -456.67145 0 218600 -456.67153 -456.67153 5.2284471 3.6688411 6.3179795 5.6985205 -456.67153 0 218700 -456.67153 -456.67153 0.94595761 2.7601237 1.1676984 -1.0899492 -456.67153 0 218800 -456.67153 -456.67153 0.67819148 -0.34303524 1.0658825 1.3117272 -456.67153 0 218900 -456.67153 -456.67153 -0.017404351 -0.28263289 0.87620629 -0.64578645 -456.67153 0 219000 -456.67153 -456.67153 0.018050895 0.068774933 0.030514298 -0.045136546 -456.67153 0 219100 -456.67153 -456.67153 -0.0017996897 -0.0043374799 -0.0056518024 0.0045902132 -456.67153 0 219200 -456.67153 -456.67153 -7.7551359e-06 0.0001200713 -0.00013342734 -9.9093679e-06 -456.67153 0 219300 -456.67153 -456.67153 -4.2797009e-09 -7.706396e-09 -8.6317087e-09 3.4990018e-09 -456.67153 0 219371 -456.67153 -456.67153 4.6455727e-10 -2.9933201e-09 6.6730776e-09 -2.2860857e-09 -456.67153 0 Loop time of 8.97569 on 1 procs for 901 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.670013724 -456.671534272 -456.671534272 Force two-norm initial, final = 1.06152 6.89524e-12 Force max component initial, final = 0.754606 5.45712e-12 Final line search alpha, max atom move = 1 5.45712e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.308 | 7.308 | 7.308 | 0.0 | 81.42 Neigh | 0.42803 | 0.42803 | 0.42803 | 0.0 | 4.77 Comm | 0.38312 | 0.38312 | 0.38312 | 0.0 | 4.27 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.022187 | 0.022187 | 0.022187 | 0.0 | 0.25 Other | | 0.834 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 86 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219371 -456.73518 -456.73518 -192.37709 737.0193 -621.88717 -692.26341 -456.73518 0 219400 -456.73633 -456.73633 -27.21896 -39.335463 -20.538306 -21.78311 -456.73633 0 219500 -456.73643 -456.73643 2.6793892 5.274584 0.12807717 2.6355066 -456.73643 0 219600 -456.73644 -456.73644 -0.010473426 1.4874085 -1.0288381 -0.48999076 -456.73644 0 219697 -456.73644 -456.73644 0.093410724 0.11404964 0.09495455 0.071227976 -456.73644 0 Loop time of 3.56132 on 1 procs for 326 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 = -456.735175435 -456.73643946 -456.73643946 Force two-norm initial, final = 0.98655 0.000164462 Force max component initial, final = 0.60258 9.32047e-05 Final line search alpha, max atom move = 1 9.32047e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6357 | 2.6357 | 2.6357 | 0.0 | 74.01 Neigh | 0.38951 | 0.38951 | 0.38951 | 0.0 | 10.94 Comm | 0.18231 | 0.18231 | 0.18231 | 0.0 | 5.12 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.00 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.02 Other | | 0.3529 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219697 -456.77176 -456.77176 -38.462306 791.73787 -573.70192 -333.42286 -456.77176 0 219700 -456.77197 -456.77197 87.342175 98.642199 269.70141 -106.31709 -456.77197 0 219800 -456.77223 -456.77223 -1.0955982 -2.8012292 0.80772622 -1.2932917 -456.77223 0 219900 -456.77223 -456.77223 -1.2958283 -3.0324826 -1.5971154 0.74211308 -456.77223 0 220000 -456.77223 -456.77223 -0.86024598 -0.33507301 -0.5766897 -1.6689752 -456.77223 0 220100 -456.77223 -456.77223 0.58118615 0.69524051 -0.29356084 1.3418788 -456.77223 0 220200 -456.77223 -456.77223 -2.8778417e-05 0.013933275 -0.025633355 0.011613745 -456.77223 0 220300 -456.77223 -456.77223 -0.075457147 -0.06195708 -0.098427171 -0.065987191 -456.77223 0 220400 -456.77223 -456.77223 -0.0064519361 -0.04234893 0.0056968387 0.017296283 -456.77223 0 220406 -456.77223 -456.77223 -9.0899771e-05 0.0019062001 0.014781261 -0.016960161 -456.77223 0 Loop time of 6.91004 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 = -456.771763779 -456.772231813 -456.772231813 Force two-norm initial, final = 0.849936 2.22474e-05 Force max component initial, final = 0.647244 1.38659e-05 Final line search alpha, max atom move = 1 1.38659e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6305 | 5.6305 | 5.6305 | 0.0 | 81.48 Neigh | 0.16715 | 0.16715 | 0.16715 | 0.0 | 2.42 Comm | 0.29642 | 0.29642 | 0.29642 | 0.0 | 4.29 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.0013871 | 0.0013871 | 0.0013871 | 0.0 | 0.02 Other | | 0.8142 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using '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) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220406 -456.77014 -456.77014 4.8401779 561.37688 -567.02607 20.169719 -456.77014 0 220500 -456.77029 -456.77029 -1.3589492 -1.2911338 -1.145153 -1.6405607 -456.77029 0 220600 -456.77029 -456.77029 -3.5345688 -2.033142 -5.0074623 -3.5631021 -456.77029 0 220700 -456.77029 -456.77029 -0.098374121 -0.12331922 -0.13900245 -0.032800698 -456.77029 0 220800 -456.77029 -456.77029 0.00094881593 0.0018849094 9.5311677e-05 0.00086622676 -456.77029 0 220900 -456.77029 -456.77029 4.2581675e-07 -5.6785749e-06 1.4197099e-05 -7.2410738e-06 -456.77029 0 221000 -456.77029 -456.77029 -6.8530357e-09 1.5989163e-08 -3.3009446e-08 -3.5388236e-09 -456.77029 0 221100 -456.77029 -456.77029 1.6841662e-08 3.903593e-08 2.9734732e-08 -1.8245676e-08 -456.77029 0 221147 -456.77029 -456.77029 -1.3539367e-09 1.9289311e-09 -4.2313683e-09 -1.759373e-09 -456.77029 0 Loop time of 7.13399 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 = -456.770141353 -456.770294991 -456.770294991 Force two-norm initial, final = 0.653542 5.96589e-12 Force max component initial, final = 0.463532 3.45989e-12 Final line search alpha, max atom move = 1 3.45989e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9826 | 5.9826 | 5.9826 | 0.0 | 83.86 Neigh | 0.069758 | 0.069758 | 0.069758 | 0.0 | 0.98 Comm | 0.31377 | 0.31377 | 0.31377 | 0.0 | 4.40 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.02187 | 0.02187 | 0.02187 | 0.0 | 0.31 Other | | 0.7457 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221147 -456.72392 -456.72392 124.62673 442.50396 -524.15413 455.53036 -456.72392 0 221200 -456.72451 -456.72451 -8.4041109 -20.11737 -23.97298 18.878018 -456.72451 0 221300 -456.72453 -456.72453 -2.6308338 -6.4046734 -2.2321756 0.7443477 -456.72453 0 221400 -456.72453 -456.72453 -0.2252517 1.7643822 -1.5106364 -0.92950081 -456.72453 0 221500 -456.72453 -456.72453 0.013290494 0.3195825 -0.44592735 0.16621633 -456.72453 0 221600 -456.72453 -456.72453 0.0043782376 0.0019232185 0.0031716184 0.0080398757 -456.72453 0 221700 -456.72453 -456.72453 -7.9299376e-06 -0.00016593308 -8.6249517e-05 0.00022839279 -456.72453 0 221795 -456.72453 -456.72453 -7.537385e-05 -0.0001050157 -2.7426739e-05 -9.3679113e-05 -456.72453 0 Loop time of 6.44138 on 1 procs for 648 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 = -456.72392351 -456.724534137 -456.724534137 Force two-norm initial, final = 0.685939 1.22353e-07 Force max component initial, final = 0.428486 8.58403e-08 Final line search alpha, max atom move = 1 8.58403e-08 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2584 | 5.2584 | 5.2584 | 0.0 | 81.63 Neigh | 0.2679 | 0.2679 | 0.2679 | 0.0 | 4.16 Comm | 0.16899 | 0.16899 | 0.16899 | 0.0 | 2.62 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 0.02 Other | | 0.7445 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221795 -456.6311 -456.6311 156.23807 112.8585 -533.72166 889.57737 -456.6311 0 221800 -456.6324 -456.6324 -106.76139 -221.84454 -34.325304 -64.114313 -456.6324 0 221900 -456.63307 -456.63307 10.749466 -23.213843 27.748974 27.713268 -456.63307 0 222000 -456.63307 -456.63307 0.74065676 -0.40381489 2.8913742 -0.26558899 -456.63307 0 222100 -456.63307 -456.63307 0.04354812 0.40509005 -0.096057669 -0.17838802 -456.63307 0 222200 -456.63307 -456.63307 0.020657231 0.02370407 0.034569699 0.003697925 -456.63307 0 222300 -456.63307 -456.63307 4.1600205e-06 1.1521676e-05 1.7164594e-05 -1.6206208e-05 -456.63307 0 222400 -456.63307 -456.63307 1.9396628e-07 2.9109501e-07 1.7415214e-07 1.1665168e-07 -456.63307 0 222498 -456.63307 -456.63307 8.898714e-09 -1.1863583e-08 1.4417725e-08 2.4142e-08 -456.63307 0 Loop time of 6.90473 on 1 procs for 703 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 = -456.63110205 -456.633073925 -456.633073925 Force two-norm initial, final = 0.889367 2.5593e-11 Force max component initial, final = 0.727264 1.9734e-11 Final line search alpha, max atom move = 1 1.9734e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5484 | 5.5484 | 5.5484 | 0.0 | 80.36 Neigh | 0.28345 | 0.28345 | 0.28345 | 0.0 | 4.11 Comm | 0.37109 | 0.37109 | 0.37109 | 0.0 | 5.37 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.00 Modify | 0.0013785 | 0.0013785 | 0.0013785 | 0.0 | 0.02 Other | | 0.7002 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222498 -456.49509 -456.49509 248.38938 -123.46181 -458.01986 1326.6498 -456.49509 0 222500 -456.49556 -456.49556 473.07097 518.95535 619.342 280.91555 -456.49556 0 222600 -456.49992 -456.49992 -3.3740065 -10.493062 1.932542 -1.5614998 -456.49992 0 222700 -456.49994 -456.49994 -8.885947 -14.558536 -5.4928086 -6.6064964 -456.49994 0 222800 -456.49995 -456.49995 0.45133882 0.45737906 2.7982712 -1.9016338 -456.49995 0 222900 -456.49995 -456.49995 0.66047649 1.2353615 0.43332539 0.31274254 -456.49995 0 223000 -456.49995 -456.49995 -0.024429498 -0.082900883 0.2152684 -0.20565601 -456.49995 0 223100 -456.49995 -456.49995 -0.034464833 -0.45739396 0.037132108 0.31686735 -456.49995 0 223200 -456.49995 -456.49995 0.027951389 0.022467702 0.033158899 0.028227567 -456.49995 0 223248 -456.49995 -456.49995 0.007198022 0.010346168 0.00565484 0.0055930575 -456.49995 0 Loop time of 7.47582 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 = -456.495094395 -456.499946987 -456.499946987 Force two-norm initial, final = 1.20967 1.79929e-05 Force max component initial, final = 1.08469 8.46163e-06 Final line search alpha, max atom move = 1 8.46163e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3327 | 6.3327 | 6.3327 | 0.0 | 84.71 Neigh | 0.34621 | 0.34621 | 0.34621 | 0.0 | 4.63 Comm | 0.16231 | 0.16231 | 0.16231 | 0.0 | 2.17 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.0014629 | 0.0014629 | 0.0014629 | 0.0 | 0.02 Other | | 0.6329 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223248 -456.32715 -456.32715 353.86681 -267.24229 -356.04316 1684.8859 -456.32715 0 223300 -456.33371 -456.33371 -80.648007 -292.24395 78.232992 -27.933064 -456.33371 0 223400 -456.334 -456.334 -7.9928007 -11.572094 -9.1876778 -3.2186306 -456.334 0 223500 -456.33401 -456.33401 1.4214847 1.8314196 2.0300743 0.40296029 -456.33401 0 223600 -456.33401 -456.33401 0.94049922 6.3717595 -1.4814365 -2.0688253 -456.33401 0 223700 -456.33401 -456.33401 -0.041758098 -0.48283686 0.21938731 0.13817526 -456.33401 0 223800 -456.33401 -456.33401 -0.004209343 -0.0054498678 -0.0028767617 -0.0043013996 -456.33401 0 223900 -456.33401 -456.33401 -1.1061563e-06 1.1823448e-06 -4.7584383e-06 2.5762453e-07 -456.33401 0 223950 -456.33401 -456.33401 -1.5486312e-06 -1.7655134e-06 -1.7290751e-06 -1.1513051e-06 -456.33401 0 Loop time of 7.06846 on 1 procs for 702 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 = -456.327147635 -456.334009397 -456.334009397 Force two-norm initial, final = 1.49911 2.69804e-09 Force max component initial, final = 1.37786 1.44442e-09 Final line search alpha, max atom move = 1 1.44442e-09 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4343 | 5.4343 | 5.4343 | 0.0 | 76.88 Neigh | 0.48133 | 0.48133 | 0.48133 | 0.0 | 6.81 Comm | 0.34485 | 0.34485 | 0.34485 | 0.0 | 4.88 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0014408 | 0.0014408 | 0.0014408 | 0.0 | 0.02 Other | | 0.8063 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223950 -456.13929 -456.13929 465.00354 -331.8797 -274.74558 2001.6359 -456.13929 0 224000 -456.14763 -456.14763 -48.964854 -76.345267 -22.839386 -47.709909 -456.14763 0 224100 -456.14798 -456.14798 -2.0304322 -7.3548816 5.6948086 -4.4312236 -456.14798 0 224200 -456.14798 -456.14798 0.27389588 6.5360147 -2.583792 -3.1305351 -456.14798 0 224300 -456.14798 -456.14798 1.0571471 1.9189523 1.3505565 -0.098067591 -456.14798 0 224400 -456.14799 -456.14799 -0.13833661 -0.15670126 -0.11809641 -0.14021216 -456.14799 0 224435 -456.14799 -456.14799 0.00065676334 0.0021098063 0.0039959635 -0.0041354797 -456.14799 0 Loop time of 5.03511 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 = -456.139289143 -456.147985001 -456.147985001 Force two-norm initial, final = 1.7576 7.15072e-06 Force max component initial, final = 1.63734 3.38222e-06 Final line search alpha, max atom move = 1 3.38222e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7705 | 3.7705 | 3.7705 | 0.0 | 74.88 Neigh | 0.4488 | 0.4488 | 0.4488 | 0.0 | 8.91 Comm | 0.30396 | 0.30396 | 0.30396 | 0.0 | 6.04 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.02 Other | | 0.5108 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224435 -455.94475 -455.94475 516.89902 -455.89484 -129.15065 2135.7426 -455.94475 0 224500 -455.95418 -455.95418 -8.338847 -13.809872 75.502592 -86.709261 -455.95418 0 224600 -455.95443 -455.95443 -0.22966098 -0.63161875 -1.165303 1.1079389 -455.95443 0 224700 -455.95443 -455.95443 0.99936414 2.6213724 1.3025847 -0.92586468 -455.95443 0 224800 -455.95443 -455.95443 0.0094942516 -0.3860922 0.15871406 0.2558609 -455.95443 0 224900 -455.95443 -455.95443 -0.3781225 -0.38703842 -0.27300579 -0.47432327 -455.95443 0 225000 -455.95443 -455.95443 -0.015257652 -0.041283721 -0.020592163 0.016102927 -455.95443 0 225005 -455.95443 -455.95443 0.01502982 0.01640601 0.022931203 0.0057522471 -455.95443 0 Loop time of 5.86091 on 1 procs for 570 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 = -455.944745478 -455.954429703 -455.954429703 Force two-norm initial, final = 1.87694 2.84096e-05 Force max component initial, final = 1.7476 1.87693e-05 Final line search alpha, max atom move = 1 1.87693e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8941 | 4.8941 | 4.8941 | 0.0 | 83.50 Neigh | 0.3968 | 0.3968 | 0.3968 | 0.0 | 6.77 Comm | 0.23194 | 0.23194 | 0.23194 | 0.0 | 3.96 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0011485 | 0.0011485 | 0.0011485 | 0.0 | 0.02 Other | | 0.3366 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25077 ave 25077 max 25077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25077 Ave neighs/atom = 216.181 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225005 -455.75388 -455.75388 420.31796 -639.07027 -158.20121 2058.2254 -455.75388 0 225100 -455.76304 -455.76304 32.180505 33.45989 21.428359 41.653265 -455.76304 0 225200 -455.76308 -455.76308 -7.4506186 -20.276791 -10.153751 8.0786865 -455.76308 0 225300 -455.76308 -455.76308 -1.1579994 0.5907725 -2.3081312 -1.7566394 -455.76308 0 225400 -455.76308 -455.76308 0.16208384 0.38368817 -0.47264893 0.57521229 -455.76308 0 225500 -455.76308 -455.76308 0.011379672 0.054981264 0.018505187 -0.039347436 -455.76308 0 225600 -455.76308 -455.76308 0.00016367879 0.0016001333 0.021790508 -0.022899605 -455.76308 0 225700 -455.76308 -455.76308 -0.0020039122 0.0049307033 -0.0020088673 -0.0089335726 -455.76308 0 225800 -455.76308 -455.76308 -1.7776062e-05 -1.6394171e-05 -1.5181173e-05 -2.1752843e-05 -455.76308 0 225818 -455.76308 -455.76308 1.2797835e-08 -6.7931473e-06 4.7471955e-06 2.0843452e-06 -455.76308 0 Loop time of 8.14698 on 1 procs for 813 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.753877008 -455.763083569 -455.763083569 Force two-norm initial, final = 1.85342 7.56631e-09 Force max component initial, final = 1.68481 5.56413e-09 Final line search alpha, max atom move = 1 5.56413e-09 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8741 | 6.8741 | 6.8741 | 0.0 | 84.38 Neigh | 0.44342 | 0.44342 | 0.44342 | 0.0 | 5.44 Comm | 0.26937 | 0.26937 | 0.26937 | 0.0 | 3.31 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0016079 | 0.0016079 | 0.0016079 | 0.0 | 0.02 Other | | 0.5581 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225818 -455.57396 -455.57396 464.32418 -502.01618 -100.49017 1995.4789 -455.57396 0 225900 -455.58234 -455.58234 27.223088 23.377202 -27.12331 85.415371 -455.58234 0 226000 -455.58245 -455.58245 -2.1794891 0.28584569 -2.2238508 -4.6004621 -455.58245 0 226100 -455.58245 -455.58245 1.461044 1.2824992 2.1570382 0.94359473 -455.58245 0 226200 -455.58245 -455.58245 0.68414724 0.22959551 0.59087293 1.2319733 -455.58245 0 226300 -455.58245 -455.58245 0.051906059 0.071575045 0.13026758 -0.046124454 -455.58245 0 226400 -455.58245 -455.58245 0.0001691758 0.00016617018 0.00015771335 0.00018364388 -455.58245 0 226469 -455.58245 -455.58245 -2.4784467e-05 2.9225122e-06 -8.558968e-05 8.3137658e-06 -455.58245 0 Loop time of 6.70633 on 1 procs for 651 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 = -455.573956924 -455.582449273 -455.582449273 Force two-norm initial, final = 1.76815 7.50586e-08 Force max component initial, final = 1.63404 7.01077e-08 Final line search alpha, max atom move = 1 7.01077e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3815 | 5.3815 | 5.3815 | 0.0 | 80.25 Neigh | 0.39594 | 0.39594 | 0.39594 | 0.0 | 5.90 Comm | 0.17565 | 0.17565 | 0.17565 | 0.0 | 2.62 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.021683 | 0.021683 | 0.021683 | 0.0 | 0.32 Other | | 0.7313 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226469 -455.41221 -455.41221 427.61191 -524.93813 -24.510294 1832.2841 -455.41221 0 226500 -455.41846 -455.41846 3.83697 5.5494262 39.561436 -33.599952 -455.41846 0 226600 -455.41885 -455.41885 -22.70277 -13.329945 -56.243172 1.4648074 -455.41885 0 226700 -455.41887 -455.41887 0.11845202 0.49317598 0.18980204 -0.32762196 -455.41887 0 226800 -455.41887 -455.41887 0.015032554 -0.13315299 0.034154582 0.14409608 -455.41887 0 226900 -455.41887 -455.41887 0.00041157465 -0.006016611 0.0062498439 0.0010014911 -455.41887 0 227000 -455.41887 -455.41887 9.5677638e-06 0.00020660753 -1.0637545e-05 -0.00016726669 -455.41887 0 227100 -455.41887 -455.41887 8.4893966e-08 -8.3220306e-07 3.5740202e-07 7.2948294e-07 -455.41887 0 227200 -455.41887 -455.41887 -1.8750963e-08 -6.405009e-09 -4.2407954e-08 -7.4399268e-09 -455.41887 0 227286 -455.41887 -455.41887 9.5472113e-09 -1.5620762e-08 -6.2690724e-09 5.0531468e-08 -455.41887 0 Loop time of 8.63103 on 1 procs for 817 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 = -455.412205524 -455.418867184 -455.418867184 Force two-norm initial, final = 1.63372 4.40916e-11 Force max component initial, final = 1.50093 4.13891e-11 Final line search alpha, max atom move = 1 4.13891e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0636 | 7.0636 | 7.0636 | 0.0 | 81.84 Neigh | 0.54858 | 0.54858 | 0.54858 | 0.0 | 6.36 Comm | 0.1879 | 0.1879 | 0.1879 | 0.0 | 2.18 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.038269 | 0.038269 | 0.038269 | 0.0 | 0.44 Other | | 0.7924 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227286 -455.27303 -455.27303 376.74653 -473.89958 -4.0438293 1608.183 -455.27303 0 227300 -455.2773 -455.2773 -71.314679 -110.54276 -54.262372 -49.13891 -455.2773 0 227400 -455.27809 -455.27809 0.61952929 -4.2803764 -13.548553 19.687518 -455.27809 0 227500 -455.27809 -455.27809 -2.0285336 -1.0605681 -2.7352343 -2.2897983 -455.27809 0 227600 -455.27809 -455.27809 -0.17829267 0.0078329591 -0.030384378 -0.51232661 -455.27809 0 227700 -455.27809 -455.27809 0.45536138 0.045499738 0.85627806 0.46430636 -455.27809 0 227800 -455.27809 -455.27809 0.00081017915 -0.0034519405 0.0074234839 -0.001541006 -455.27809 0 227900 -455.27809 -455.27809 -6.5400212e-05 -5.6205573e-05 -5.9818749e-05 -8.0176314e-05 -455.27809 0 228000 -455.27809 -455.27809 -3.532387e-07 -7.2807857e-06 6.3123523e-06 -9.1282715e-08 -455.27809 0 228100 -455.27809 -455.27809 -4.8691209e-09 -8.0238681e-09 -2.6850706e-08 2.0267212e-08 -455.27809 0 228123 -455.27809 -455.27809 -8.2306557e-09 -6.4968114e-09 -1.4694357e-08 -3.5007985e-09 -455.27809 0 Loop time of 10.7536 on 1 procs for 837 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.273031321 -455.278090966 -455.278090966 Force two-norm initial, final = 1.43595 1.56377e-11 Force max component initial, final = 1.31775 1.2043e-11 Final line search alpha, max atom move = 1 1.2043e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9841 | 8.9841 | 8.9841 | 0.0 | 83.55 Neigh | 0.45947 | 0.45947 | 0.45947 | 0.0 | 4.27 Comm | 0.35018 | 0.35018 | 0.35018 | 0.0 | 3.26 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0017009 | 0.0017009 | 0.0017009 | 0.0 | 0.02 Other | | 0.9578 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228123 -455.15843 -455.15843 322.89594 -491.88991 60.819577 1399.7582 -455.15843 0 228200 -455.162 -455.162 -43.918595 -22.462775 -48.219826 -61.073185 -455.162 0 228300 -455.16202 -455.16202 0.69918746 9.9631125 0.57148622 -8.4370364 -455.16202 0 228400 -455.16202 -455.16202 0.085749627 0.84020799 -0.50210164 -0.080857463 -455.16202 0 228500 -455.16202 -455.16202 0.18278675 0.21946334 0.15842804 0.17046888 -455.16202 0 228593 -455.16202 -455.16202 -2.7116004e-05 1.584065e-05 2.8741862e-05 -0.00012593052 -455.16202 0 Loop time of 4.94983 on 1 procs for 470 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 = -455.158431428 -455.162023585 -455.162023585 Force two-norm initial, final = 1.26479 1.20826e-07 Force max component initial, final = 1.14727 1.03208e-07 Final line search alpha, max atom move = 1 1.03208e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.174 | 4.174 | 4.174 | 0.0 | 84.33 Neigh | 0.30859 | 0.30859 | 0.30859 | 0.0 | 6.23 Comm | 0.071218 | 0.071218 | 0.071218 | 0.0 | 1.44 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.02 Other | | 0.3949 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24973 ave 24973 max 24973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24973 Ave neighs/atom = 215.284 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228593 -455.07166 -455.07166 354.68834 -327.29542 125.03157 1266.3289 -455.07166 0 228600 -455.07326 -455.07326 -42.982188 -312.78574 33.558664 150.28051 -455.07326 0 228700 -455.07431 -455.07431 -3.3990151 18.897487 -22.330733 -6.7637992 -455.07431 0 228800 -455.07432 -455.07432 4.0087481 4.7650976 4.2311491 3.0299977 -455.07432 0 228900 -455.07433 -455.07433 -1.9098117 -4.7908688 -1.9677056 1.0291393 -455.07433 0 229000 -455.07433 -455.07433 0.01350212 0.025923661 0.10019919 -0.085616488 -455.07433 0 229100 -455.07433 -455.07433 0.032547429 -0.062938734 -0.11612284 0.27670386 -455.07433 0 229200 -455.07433 -455.07433 -0.013120533 -0.024283739 -0.014105665 -0.00097219408 -455.07433 0 229300 -455.07433 -455.07433 -1.8803966e-05 -4.495032e-06 3.1257989e-07 -5.2229447e-05 -455.07433 0 229322 -455.07433 -455.07433 0.00012327705 0.00018768243 0.00029633259 -0.00011418386 -455.07433 0 Loop time of 9.2172 on 1 procs for 729 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 = -455.071663842 -455.074325547 -455.074325547 Force two-norm initial, final = 1.11057 3.06626e-07 Force max component initial, final = 1.03815 2.42986e-07 Final line search alpha, max atom move = 1 2.42986e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6993 | 7.6993 | 7.6993 | 0.0 | 83.53 Neigh | 0.55987 | 0.55987 | 0.55987 | 0.0 | 6.07 Comm | 0.22345 | 0.22345 | 0.22345 | 0.0 | 2.42 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.0015073 | 0.0015073 | 0.0015073 | 0.0 | 0.02 Other | | 0.7327 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229322 -455.01494 -455.01494 224.00935 -206.46274 31.663519 846.82727 -455.01494 0 229400 -455.01618 -455.01618 -19.127524 -12.770196 12.225453 -56.837828 -455.01618 0 229500 -455.01622 -455.01622 3.0428656 1.6990081 8.7704222 -1.3408336 -455.01622 0 229600 -455.01623 -455.01623 -1.1515608 -4.41532 -0.62479614 1.5854338 -455.01623 0 229700 -455.01623 -455.01623 -0.0086320481 -0.03413195 -0.0033691464 0.011604952 -455.01623 0 229800 -455.01623 -455.01623 -0.00019151177 -0.00014462945 -0.00022154856 -0.00020835731 -455.01623 0 229849 -455.01623 -455.01623 1.25896e-06 1.4251111e-06 1.9113781e-06 4.4039091e-07 -455.01623 0 Loop time of 5.29948 on 1 procs for 527 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 = -455.014937007 -455.016229597 -455.016229597 Force two-norm initial, final = 0.737745 3.28519e-09 Force max component initial, final = 0.694435 1.56767e-09 Final line search alpha, max atom move = 1 1.56767e-09 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.29 | 4.29 | 4.29 | 0.0 | 80.95 Neigh | 0.31522 | 0.31522 | 0.31522 | 0.0 | 5.95 Comm | 0.22017 | 0.22017 | 0.22017 | 0.0 | 4.15 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.02 Other | | 0.4729 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24959 ave 24959 max 24959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24959 Ave neighs/atom = 215.164 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229849 -454.9869 -454.9869 63.994991 -125.22878 -16.482089 333.69584 -454.9869 0 229900 -454.98713 -454.98713 -0.63661532 0.8980156 -0.40655282 -2.4013087 -454.98713 0 230000 -454.98714 -454.98714 2.0388792 7.3230016 -0.41141576 -0.79494839 -454.98714 0 230100 -454.98714 -454.98714 -0.51003571 -0.04365336 -0.86068273 -0.62577104 -454.98714 0 230174 -454.98714 -454.98714 0.023602263 0.0067141333 -0.015733378 0.079826034 -454.98714 0 Loop time of 3.16241 on 1 procs for 325 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.986902403 -454.987136934 -454.987136934 Force two-norm initial, final = 0.305797 7.12437e-05 Force max component initial, final = 0.273698 6.54723e-05 Final line search alpha, max atom move = 1 6.54723e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6635 | 2.6635 | 2.6635 | 0.0 | 84.22 Neigh | 0.094311 | 0.094311 | 0.094311 | 0.0 | 2.98 Comm | 0.096217 | 0.096217 | 0.096217 | 0.0 | 3.04 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.02 Other | | 0.3076 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230174 -454.987 -454.987 0.34898731 8.2733616 -9.3232811 2.0968813 -454.987 0 230200 -454.98701 -454.98701 0.92235702 0.42195082 1.4085887 0.93653154 -454.98701 0 230300 -454.98701 -454.98701 1.8776141 2.4796531 1.6161529 1.5370363 -454.98701 0 230400 -454.98702 -454.98702 0.11225327 0.11174857 -0.50519142 0.73020265 -454.98702 0 230500 -454.98702 -454.98702 -0.32147983 -0.25019548 -0.0038092032 -0.71043479 -454.98702 0 230600 -454.98702 -454.98702 -0.017832194 0.010549311 -0.050181226 -0.013864666 -454.98702 0 230700 -454.98702 -454.98702 -9.7014514e-05 7.5292253e-05 -0.00010485968 -0.00026147612 -454.98702 0 230800 -454.98702 -454.98702 -2.5281586e-07 9.7082936e-07 4.4355615e-07 -2.1728331e-06 -454.98702 0 230887 -454.98702 -454.98702 7.1933804e-09 2.2351093e-08 7.2944165e-09 -8.0653686e-09 -454.98702 0 Loop time of 6.71936 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.986999021 -454.987015308 -454.987015308 Force two-norm initial, final = 0.0255619 2.53064e-11 Force max component initial, final = 0.00848104 1.83333e-11 Final line search alpha, max atom move = 1 1.83333e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.791 | 5.791 | 5.791 | 0.0 | 86.18 Neigh | 0.065284 | 0.065284 | 0.065284 | 0.0 | 0.97 Comm | 0.17304 | 0.17304 | 0.17304 | 0.0 | 2.58 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0014193 | 0.0014193 | 0.0014193 | 0.0 | 0.02 Other | | 0.6883 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230887 -455.01563 -455.01563 -62.52173 140.1138 -2.1803326 -325.49865 -455.01563 0 230900 -455.01581 -455.01581 -27.424594 -0.077487212 -67.92265 -14.273644 -455.01581 0 231000 -455.01585 -455.01585 6.9756665 12.513776 5.055666 3.357557 -455.01585 0 231100 -455.01585 -455.01585 -1.2334811 1.7496944 -6.8190173 1.3688795 -455.01585 0 231200 -455.01586 -455.01586 0.28626172 0.59153137 0.41681669 -0.14956289 -455.01586 0 231300 -455.01586 -455.01586 0.01739861 0.12375788 0.02865973 -0.10022178 -455.01586 0 231400 -455.01586 -455.01586 0.0059269832 0.0058059678 0.0063149224 0.0056600593 -455.01586 0 231500 -455.01586 -455.01586 0.00036878464 0.00097957428 -0.00070104677 0.00082782641 -455.01586 0 231600 -455.01586 -455.01586 -1.1022931e-07 1.6128708e-05 1.4596179e-05 -3.1055576e-05 -455.01586 0 231700 -455.01586 -455.01586 2.3960332e-07 2.4684279e-07 1.573504e-07 3.1461677e-07 -455.01586 0 231800 -455.01586 -455.01586 1.0090481e-09 -1.0096003e-08 8.4206916e-09 4.7024554e-09 -455.01586 0 231835 -455.01586 -455.01586 3.3971598e-09 -2.6260014e-09 4.8087009e-09 8.0087799e-09 -455.01586 0 Loop time of 9.10726 on 1 procs for 948 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.015627873 -455.015855125 -455.015855125 Force two-norm initial, final = 0.303189 8.61378e-12 Force max component initial, final = 0.266989 6.5693e-12 Final line search alpha, max atom move = 1 6.5693e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7665 | 7.7665 | 7.7665 | 0.0 | 85.28 Neigh | 0.30379 | 0.30379 | 0.30379 | 0.0 | 3.34 Comm | 0.33038 | 0.33038 | 0.33038 | 0.0 | 3.63 Output | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.00 Modify | 0.01824 | 0.01824 | 0.01824 | 0.0 | 0.20 Other | | 0.688 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231835 -455.07233 -455.07233 -123.19736 266.11679 6.0499443 -641.75881 -455.07233 0 231900 -455.07315 -455.07315 53.176512 99.411034 37.538159 22.580345 -455.07315 0 232000 -455.07317 -455.07317 -2.9677466 -4.1670672 1.4823657 -6.2185384 -455.07317 0 232100 -455.07317 -455.07317 -0.021877429 0.014511528 -0.013966888 -0.066176927 -455.07317 0 232200 -455.07317 -455.07317 -0.011049824 -0.0089668952 -0.0083119388 -0.015870638 -455.07317 0 232221 -455.07317 -455.07317 -0.00057939454 0.00055478172 -0.002036034 -0.00025693128 -455.07317 0 Loop time of 3.83986 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 = -455.072326574 -455.07317404 -455.07317404 Force two-norm initial, final = 0.593467 3.81104e-06 Force max component initial, final = 0.526373 1.66985e-06 Final line search alpha, max atom move = 1 1.66985e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1103 | 3.1103 | 3.1103 | 0.0 | 81.00 Neigh | 0.201 | 0.201 | 0.201 | 0.0 | 5.23 Comm | 0.15791 | 0.15791 | 0.15791 | 0.0 | 4.11 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.021166 | 0.021166 | 0.021166 | 0.0 | 0.55 Other | | 0.3493 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232221 -455.15644 -455.15644 -244.39294 280.3027 12.455412 -1025.9369 -455.15644 0 232300 -455.15866 -455.15866 4.6598391 -8.6928958 -62.941598 85.614011 -455.15866 0 232400 -455.15878 -455.15878 0.67483669 48.641185 -34.038287 -12.578387 -455.15878 0 232500 -455.1588 -455.1588 2.0561626 2.4289941 3.270298 0.46919577 -455.1588 0 232600 -455.1588 -455.1588 3.0417274 1.1782785 3.7847413 4.1621624 -455.1588 0 232700 -455.1588 -455.1588 0.20533395 0.16201221 1.0174155 -0.56342585 -455.1588 0 232800 -455.1588 -455.1588 0.018560053 -0.033903616 0.13607445 -0.046490674 -455.1588 0 232900 -455.1588 -455.1588 0.0013497272 0.0099176772 -0.0046682617 -0.001200234 -455.1588 0 232940 -455.1588 -455.1588 0.0048500156 0.0087034843 0.0010240905 0.004822472 -455.1588 0 Loop time of 7.36051 on 1 procs for 719 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.156442012 -455.158799366 -455.158799366 Force two-norm initial, final = 0.907036 8.36429e-06 Force max component initial, final = 0.841394 7.13562e-06 Final line search alpha, max atom move = 1 7.13562e-06 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8841 | 5.8841 | 5.8841 | 0.0 | 79.94 Neigh | 0.65213 | 0.65213 | 0.65213 | 0.0 | 8.86 Comm | 0.22163 | 0.22163 | 0.22163 | 0.0 | 3.01 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0014296 | 0.0014296 | 0.0014296 | 0.0 | 0.02 Other | | 0.6009 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 116 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232940 -455.26943 -455.26943 -304.67797 379.02918 26.241272 -1319.3043 -455.26943 0 233000 -455.27282 -455.27282 80.444595 121.0852 89.840554 30.408026 -455.27282 0 233100 -455.27303 -455.27303 -2.2555286 -11.625574 1.4709919 3.3879961 -455.27303 0 233200 -455.27303 -455.27303 1.4909992 1.9112577 1.2555003 1.3062396 -455.27303 0 233300 -455.27303 -455.27303 0.098649746 0.90782956 0.45658294 -1.0684633 -455.27303 0 233400 -455.27303 -455.27303 -0.12960786 0.27302825 -0.19695413 -0.46489771 -455.27303 0 233500 -455.27303 -455.27303 0.10745333 -3.8921101e-05 0.23127404 0.091124864 -455.27303 0 233600 -455.27303 -455.27303 -0.036939937 -0.0089878572 -0.09048448 -0.011347473 -455.27303 0 233700 -455.27303 -455.27303 0.0025126034 0.0014222409 0.0023911073 0.0037244618 -455.27303 0 233800 -455.27303 -455.27303 -3.6909882e-06 4.2700623e-05 -5.4100212e-05 3.2662401e-07 -455.27303 0 233900 -455.27303 -455.27303 1.1624362e-06 1.3895993e-06 1.2847023e-06 8.1300707e-07 -455.27303 0 233926 -455.27303 -455.27303 -4.9835968e-08 -5.5110809e-08 -4.5978949e-08 -4.8418146e-08 -455.27303 0 Loop time of 9.70568 on 1 procs for 986 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 = -455.26943152 -455.273034836 -455.273034836 Force two-norm initial, final = 1.17079 1.02844e-10 Force max component initial, final = 1.08173 4.51693e-11 Final line search alpha, max atom move = 1 4.51693e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9414 | 7.9414 | 7.9414 | 0.0 | 81.82 Neigh | 0.5568 | 0.5568 | 0.5568 | 0.0 | 5.74 Comm | 0.15611 | 0.15611 | 0.15611 | 0.0 | 1.61 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0020528 | 0.0020528 | 0.0020528 | 0.0 | 0.02 Other | | 1.049 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24986 ave 24986 max 24986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24986 Ave neighs/atom = 215.397 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233926 -455.4097 -455.4097 -457.04733 341.53765 -15.919517 -1696.7601 -455.4097 0 234000 -455.41501 -455.41501 11.46977 42.518339 1.3849989 -9.494028 -455.41501 0 234100 -455.41507 -455.41507 1.0131324 -1.3556964 2.7849159 1.6101775 -455.41507 0 234200 -455.41508 -455.41508 -0.59503847 -1.7489653 -1.7267181 1.6905679 -455.41508 0 234300 -455.41508 -455.41508 -0.40471563 1.2955249 -1.096344 -1.4133279 -455.41508 0 234400 -455.41508 -455.41508 -0.0032562689 0.0041035219 -0.012067307 -0.0018050209 -455.41508 0 234426 -455.41508 -455.41508 -0.051355023 -0.07468644 -0.047783223 -0.031595406 -455.41508 0 Loop time of 5.14779 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 = -455.409704249 -455.415076166 -455.415076166 Force two-norm initial, final = 1.47286 7.80901e-05 Force max component initial, final = 1.39084 6.11936e-05 Final line search alpha, max atom move = 1 6.11936e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1694 | 4.1694 | 4.1694 | 0.0 | 80.99 Neigh | 0.45112 | 0.45112 | 0.45112 | 0.0 | 8.76 Comm | 0.15089 | 0.15089 | 0.15089 | 0.0 | 2.93 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.02 Other | | 0.3752 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234426 -455.57538 -455.57538 -477.9253 382.12005 2.0819764 -1817.9779 -455.57538 0 234500 -455.58194 -455.58194 58.062335 -58.868377 106.2489 126.80648 -455.58194 0 234600 -455.58209 -455.58209 -1.8723776 -1.253396 -2.971603 -1.3921339 -455.58209 0 234700 -455.58209 -455.58209 -1.3480441 -0.9277343 -0.58231781 -2.5340801 -455.58209 0 234800 -455.58209 -455.58209 0.93142321 1.2390997 0.7005827 0.85458719 -455.58209 0 234900 -455.58209 -455.58209 0.044456909 0.042804906 0.059032064 0.031533758 -455.58209 0 234961 -455.58209 -455.58209 0.048319864 -0.024829864 0.04019114 0.12959831 -455.58209 0 Loop time of 5.33777 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 = -455.575376864 -455.582091725 -455.582091725 Force two-norm initial, final = 1.5878 0.000113459 Force max component initial, final = 1.48972 0.000106206 Final line search alpha, max atom move = 1 0.000106206 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6159 | 4.6159 | 4.6159 | 0.0 | 86.48 Neigh | 0.25936 | 0.25936 | 0.25936 | 0.0 | 4.86 Comm | 0.10175 | 0.10175 | 0.10175 | 0.0 | 1.91 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.02 Other | | 0.3596 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234961 -455.7595 -455.7595 -449.91611 446.41325 85.308104 -1881.4697 -455.7595 0 235000 -455.76657 -455.76657 68.475447 105.22572 -43.93202 144.13264 -455.76657 0 235100 -455.76716 -455.76716 7.2381849 -65.002215 13.955784 72.760986 -455.76716 0 235200 -455.76719 -455.76719 -3.0651867 -4.9056944 -3.3416693 -0.94819649 -455.76719 0 235300 -455.76719 -455.76719 0.20176721 1.455463 0.75727414 -1.6074355 -455.76719 0 235400 -455.76719 -455.76719 -0.43673509 -1.2237938 0.16011017 -0.24652162 -455.76719 0 235500 -455.76719 -455.76719 -0.0048934268 -0.013944223 -0.0043107899 0.0035747322 -455.76719 0 235600 -455.76719 -455.76719 -0.0090590596 -0.0059078571 -0.010735343 -0.010533978 -455.76719 0 235700 -455.76719 -455.76719 9.4042476e-08 1.7477928e-05 -1.8102698e-05 9.068974e-07 -455.76719 0 235800 -455.76719 -455.76719 -3.3055805e-08 -1.7955835e-08 -1.8313848e-08 -6.2897732e-08 -455.76719 0 235836 -455.76719 -455.76719 2.9317408e-10 1.0032048e-09 4.7894128e-09 -4.9130954e-09 -455.76719 0 Loop time of 8.78882 on 1 procs for 875 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.759495214 -455.767191904 -455.767191904 Force two-norm initial, final = 1.65901 1.03769e-11 Force max component initial, final = 1.54122 4.02509e-12 Final line search alpha, max atom move = 1 4.02509e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.882 | 6.882 | 6.882 | 0.0 | 78.30 Neigh | 0.60911 | 0.60911 | 0.60911 | 0.0 | 6.93 Comm | 0.39629 | 0.39629 | 0.39629 | 0.0 | 4.51 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.022142 | 0.022142 | 0.022142 | 0.0 | 0.25 Other | | 0.8789 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 110 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235836 -455.95416 -455.95416 -403.90917 577.85768 138.53118 -1928.1164 -455.95416 0 235900 -455.96218 -455.96218 -35.757844 2.3892122 -119.99186 10.329116 -455.96218 0 236000 -455.96251 -455.96251 1.6493926 1.091825 3.7700491 0.086303657 -455.96251 0 236100 -455.96251 -455.96251 -0.3447921 6.748939 -0.96377522 -6.81954 -455.96251 0 236200 -455.96251 -455.96251 0.045479962 -0.27630768 0.35133946 0.061408103 -455.96251 0 236300 -455.96251 -455.96251 0.13874104 0.063928453 0.26514416 0.087150499 -455.96251 0 236400 -455.96251 -455.96251 -0.011957426 -0.029387732 -0.021077692 0.014593144 -455.96251 0 236422 -455.96251 -455.96251 -0.013156974 -0.041435209 -0.017438299 0.019402587 -455.96251 0 Loop time of 6.0305 on 1 procs for 586 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 = -455.954164992 -455.962513066 -455.962513066 Force two-norm initial, final = 1.72789 5.17077e-05 Force max component initial, final = 1.57892 3.3913e-05 Final line search alpha, max atom move = 1 3.3913e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0632 | 5.0632 | 5.0632 | 0.0 | 83.96 Neigh | 0.39714 | 0.39714 | 0.39714 | 0.0 | 6.59 Comm | 0.18054 | 0.18054 | 0.18054 | 0.0 | 2.99 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0011983 | 0.0011983 | 0.0011983 | 0.0 | 0.02 Other | | 0.3882 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 100 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236422 -456.15002 -456.15002 -463.46019 507.50944 30.449708 -1928.3397 -456.15002 0 236500 -456.15845 -456.15845 -20.788635 -40.885373 -30.011173 8.5306399 -456.15845 0 236600 -456.15862 -456.15862 1.4848788 2.6851023 0.16703371 1.6025004 -456.15862 0 236700 -456.15862 -456.15862 -5.6884857 -4.9040047 -6.7688636 -5.3925887 -456.15862 0 236800 -456.15863 -456.15863 -0.0098133724 -0.0491692 0.021730229 -0.0020011461 -456.15863 0 236900 -456.15863 -456.15863 0.020725467 0.040230296 -0.004768592 0.026714696 -456.15863 0 237000 -456.15863 -456.15863 0.00015995424 0.0056420331 0.0013852539 -0.0065474243 -456.15863 0 237100 -456.15863 -456.15863 -0.00018585004 -0.00030478466 -0.00025439156 1.6260932e-06 -456.15863 0 237200 -456.15863 -456.15863 1.8401986e-07 2.0163687e-07 2.0562014e-07 1.4480258e-07 -456.15863 0 237205 -456.15863 -456.15863 1.3397138e-07 1.9176383e-07 1.9523847e-07 1.4911827e-08 -456.15863 0 Loop time of 7.82381 on 1 procs for 783 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.150020367 -456.158625015 -456.158625015 Force two-norm initial, final = 1.71091 2.26367e-10 Force max component initial, final = 1.57864 1.59794e-10 Final line search alpha, max atom move = 1 1.59794e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0268 | 6.0268 | 6.0268 | 0.0 | 77.03 Neigh | 0.48056 | 0.48056 | 0.48056 | 0.0 | 6.14 Comm | 0.40228 | 0.40228 | 0.40228 | 0.0 | 5.14 Output | 0.016582 | 0.016582 | 0.016582 | 0.0 | 0.21 Modify | 0.042438 | 0.042438 | 0.042438 | 0.0 | 0.54 Other | | 0.8551 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25053 ave 25053 max 25053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25053 Ave neighs/atom = 215.974 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237205 -456.33704 -456.33704 -376.30366 407.16739 253.4966 -1789.575 -456.33704 0 237300 -456.34459 -456.34459 4.784256 -78.154964 46.716555 45.791177 -456.34459 0 237400 -456.34466 -456.34466 -0.48575318 -0.95310588 -0.3426026 -0.16155106 -456.34466 0 237500 -456.34466 -456.34466 -0.059091432 -0.17401124 -0.75421759 0.75095454 -456.34466 0 237600 -456.34466 -456.34466 -0.027155819 -0.10399017 0.16100557 -0.13848286 -456.34466 0 237700 -456.34466 -456.34466 -0.0005548899 -0.0014942241 -0.0056590835 0.0054886379 -456.34466 0 237800 -456.34466 -456.34466 -3.57765e-06 -2.2653288e-06 -1.1821364e-06 -7.2854847e-06 -456.34466 0 237900 -456.34466 -456.34466 1.6591225e-07 5.5778508e-08 -1.9993484e-07 6.4189307e-07 -456.34466 0 238000 -456.34466 -456.34466 -1.2868111e-08 -1.1955379e-08 -1.5703735e-08 -1.0945218e-08 -456.34466 0 238100 -456.34466 -456.34466 -5.6262158e-09 -9.4539234e-09 -1.3626266e-08 6.2015421e-09 -456.34466 0 238121 -456.34466 -456.34466 6.5375156e-09 2.6247842e-08 1.3084038e-09 -7.9436991e-09 -456.34466 0 Loop time of 9.02561 on 1 procs for 916 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.337040447 -456.344660079 -456.344660079 Force two-norm initial, final = 1.59062 2.41166e-11 Force max component initial, final = 1.46458 2.14712e-11 Final line search alpha, max atom move = 1 2.14712e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.642 | 7.642 | 7.642 | 0.0 | 84.67 Neigh | 0.40693 | 0.40693 | 0.40693 | 0.0 | 4.51 Comm | 0.22972 | 0.22972 | 0.22972 | 0.0 | 2.55 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0018764 | 0.0018764 | 0.0018764 | 0.0 | 0.02 Other | | 0.7447 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238121 -456.50264 -456.50264 -328.85837 251.27513 329.06463 -1566.9149 -456.50264 0 238200 -456.50852 -456.50852 7.265004 -7.8998057 38.579435 -8.8846169 -456.50852 0 238300 -456.50864 -456.50864 7.1739071 8.5686955 8.1023649 4.8506609 -456.50864 0 238400 -456.50864 -456.50864 0.096768668 -0.91222086 1.2741337 -0.07160687 -456.50864 0 238500 -456.50864 -456.50864 -0.03228787 -0.11106094 -0.1460227 0.16022003 -456.50864 0 238548 -456.50864 -456.50864 0.00024172961 0.014543959 -0.0020250616 -0.011793708 -456.50864 0 Loop time of 4.61886 on 1 procs for 427 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 = -456.502643746 -456.508642913 -456.508642913 Force two-norm initial, final = 1.39281 2.05396e-05 Force max component initial, final = 1.28203 1.18953e-05 Final line search alpha, max atom move = 1 1.18953e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5794 | 3.5794 | 3.5794 | 0.0 | 77.49 Neigh | 0.51294 | 0.51294 | 0.51294 | 0.0 | 11.11 Comm | 0.14893 | 0.14893 | 0.14893 | 0.0 | 3.22 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.02 Other | | 0.3766 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 118 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238548 -456.6364 -456.6364 -168.66555 220.41887 438.28817 -1164.7037 -456.6364 0 238600 -456.63991 -456.63991 71.079302 148.81437 0.66707153 63.756467 -456.63991 0 238700 -456.64005 -456.64005 0.41134888 -4.7419662 9.14105 -3.1650372 -456.64005 0 238800 -456.64005 -456.64005 -0.76201146 0.16308555 -1.2947591 -1.1543608 -456.64005 0 238900 -456.64005 -456.64005 -0.15421906 0.59034816 -0.91926336 -0.13374196 -456.64005 0 239000 -456.64005 -456.64005 -0.15536032 -0.18758128 -0.084994591 -0.19350508 -456.64005 0 239060 -456.64005 -456.64005 -0.026751522 -0.013290637 -0.037067603 -0.029896325 -456.64005 0 Loop time of 5.1643 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 = -456.636396854 -456.640049283 -456.640049283 Force two-norm initial, final = 1.08735 4.08045e-05 Force max component initial, final = 0.95274 3.0315e-05 Final line search alpha, max atom move = 1 3.0315e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2304 | 4.2304 | 4.2304 | 0.0 | 81.92 Neigh | 0.33284 | 0.33284 | 0.33284 | 0.0 | 6.45 Comm | 0.14176 | 0.14176 | 0.14176 | 0.0 | 2.75 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.021379 | 0.021379 | 0.021379 | 0.0 | 0.41 Other | | 0.4378 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239060 -456.72988 -456.72988 -153.86248 -19.97809 413.37579 -854.98514 -456.72988 0 239100 -456.73156 -456.73156 27.406616 25.220606 -95.718063 152.71731 -456.73156 0 239200 -456.73173 -456.73173 -3.4726706 -4.818404 -1.2608326 -4.3387752 -456.73173 0 239300 -456.73173 -456.73173 1.3459332 1.4871039 3.0964001 -0.54570438 -456.73173 0 239400 -456.73173 -456.73173 -0.23311239 0.57957422 -0.14980547 -1.1291059 -456.73173 0 239500 -456.73173 -456.73173 0.011539832 0.039401622 -0.048221114 0.043438987 -456.73173 0 239600 -456.73173 -456.73173 -0.025867667 -0.052880669 -0.039203821 0.014481489 -456.73173 0 239700 -456.73173 -456.73173 0.00015941568 -0.00051944209 0.0016740066 -0.00067631746 -456.73173 0 239800 -456.73173 -456.73173 8.0837955e-05 0.00015632726 3.034783e-05 5.5838777e-05 -456.73173 0 239888 -456.73173 -456.73173 -3.1065343e-08 -2.9410561e-08 -2.9796195e-08 -3.3989271e-08 -456.73173 0 Loop time of 8.12325 on 1 procs for 828 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 = -456.729877598 -456.731734508 -456.731734508 Force two-norm initial, final = 0.812144 5.70492e-11 Force max component initial, final = 0.699309 2.78046e-11 Final line search alpha, max atom move = 1 2.78046e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6374 | 6.6374 | 6.6374 | 0.0 | 81.71 Neigh | 0.43592 | 0.43592 | 0.43592 | 0.0 | 5.37 Comm | 0.28933 | 0.28933 | 0.28933 | 0.0 | 3.56 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.0016487 | 0.0016487 | 0.0016487 | 0.0 | 0.02 Other | | 0.7587 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 79 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239888 -456.7786 -456.7786 -129.62244 -323.6476 389.19532 -454.41505 -456.7786 0 239900 -456.7791 -456.7791 -36.450829 -9.2838369 -98.742744 -1.3259052 -456.7791 0 240000 -456.77924 -456.77924 6.3746656 6.8703974 2.1509787 10.102621 -456.77924 0 240100 -456.77925 -456.77925 -16.825577 -28.615976 -5.1696285 -16.691127 -456.77925 0 240200 -456.77925 -456.77925 1.0224028 0.91714991 1.0380192 1.1120392 -456.77925 0 240300 -456.77925 -456.77925 -0.010442672 -0.0097038765 -0.12376334 0.1021392 -456.77925 0 240400 -456.77925 -456.77925 -0.00016505496 0.00034979708 0.00035942337 -0.0012043853 -456.77925 0 240500 -456.77925 -456.77925 -0.00030092754 -0.00037532276 1.1991142e-05 -0.000539451 -456.77925 0 240600 -456.77925 -456.77925 5.5272725e-07 6.5080364e-07 4.395133e-07 5.6786482e-07 -456.77925 0 240700 -456.77925 -456.77925 3.0446699e-08 4.1261635e-09 3.8406469e-08 4.8807466e-08 -456.77925 0 240800 -456.77925 -456.77925 7.4874016e-10 -1.1256748e-09 -3.7388643e-10 3.7457818e-09 -456.77925 0 240835 -456.77925 -456.77925 -1.8558545e-09 -2.5158832e-09 3.4639218e-09 -6.5156023e-09 -456.77925 0 Loop time of 9.27632 on 1 procs for 947 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 = -456.778602514 -456.779248877 -456.779248877 Force two-norm initial, final = 0.571584 6.81023e-12 Force max component initial, final = 0.37164 5.32898e-12 Final line search alpha, max atom move = 1 5.32898e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9031 | 7.9031 | 7.9031 | 0.0 | 85.20 Neigh | 0.35154 | 0.35154 | 0.35154 | 0.0 | 3.79 Comm | 0.29551 | 0.29551 | 0.29551 | 0.0 | 3.19 Output | 0.020836 | 0.020836 | 0.020836 | 0.0 | 0.22 Modify | 0.0018423 | 0.0018423 | 0.0018423 | 0.0 | 0.02 Other | | 0.7035 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240835 -456.78296 -456.78296 53.026026 -431.15872 543.80711 46.429687 -456.78296 0 240900 -456.78306 -456.78306 -1.0383581 -1.357749 0.48093105 -2.2382563 -456.78306 0 241000 -456.78306 -456.78306 0.096010266 -1.1619901 0.65796094 0.79205999 -456.78306 0 241100 -456.78306 -456.78306 0.90396413 0.80592308 0.99328122 0.91268811 -456.78306 0 241200 -456.78306 -456.78306 0.050329533 0.0816288 0.49525401 -0.42589421 -456.78306 0 241300 -456.78306 -456.78306 0.0038791079 -0.0054603952 0.03081854 -0.013720822 -456.78306 0 241400 -456.78306 -456.78306 0.0023556435 0.0022100398 0.0035194683 0.0013374224 -456.78306 0 241500 -456.78306 -456.78306 0.00081620405 0.00085741769 0.00042905444 0.00116214 -456.78306 0 241600 -456.78306 -456.78306 4.369058e-06 5.8404052e-06 7.4061731e-06 -1.3940445e-07 -456.78306 0 241679 -456.78306 -456.78306 -4.2597705e-09 -1.8964079e-09 -8.9886073e-10 -9.9840429e-09 -456.78306 0 Loop time of 7.92273 on 1 procs for 844 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 = -456.782957519 -456.783063952 -456.783063952 Force two-norm initial, final = 0.569682 1.39447e-11 Force max component initial, final = 0.444715 8.16493e-12 Final line search alpha, max atom move = 1 8.16493e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6111 | 6.6111 | 6.6111 | 0.0 | 83.44 Neigh | 0.044044 | 0.044044 | 0.044044 | 0.0 | 0.56 Comm | 0.18745 | 0.18745 | 0.18745 | 0.0 | 2.37 Output | 0.016643 | 0.016643 | 0.016643 | 0.0 | 0.21 Modify | 0.0016859 | 0.0016859 | 0.0016859 | 0.0 | 0.02 Other | | 1.062 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241679 -456.75017 -456.75017 -32.092928 -852.4636 513.87962 242.3052 -456.75017 0 241700 -456.75053 -456.75053 -23.772819 -74.983673 36.534419 -32.869203 -456.75053 0 241800 -456.75055 -456.75055 -0.2177282 -0.61371746 -0.35913209 0.31966493 -456.75055 0 241900 -456.75055 -456.75055 0.10980564 0.16050039 0.11397634 0.054940186 -456.75055 0 241943 -456.75055 -456.75055 0.00019470299 -0.011516088 0.062507135 -0.050406939 -456.75055 0 Loop time of 2.61297 on 1 procs for 264 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 = -456.750173998 -456.750550835 -456.750550835 Force two-norm initial, final = 0.842397 7.07747e-05 Force max component initial, final = 0.697149 5.11053e-05 Final line search alpha, max atom move = 1 5.11053e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2615 | 2.2615 | 2.2615 | 0.0 | 86.55 Neigh | 0.074528 | 0.074528 | 0.074528 | 0.0 | 2.85 Comm | 0.036006 | 0.036006 | 0.036006 | 0.0 | 1.38 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.02 Other | | 0.2403 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241943 -456.68152 -456.68152 78.985074 -69.813164 -272.72317 579.49155 -456.68152 0 242000 -456.68245 -456.68245 1.3818647 6.9612343 0.78492157 -3.6005618 -456.68245 0 242100 -456.68247 -456.68247 -1.1036437 0.23367932 -1.3564358 -2.1881747 -456.68247 0 242200 -456.68247 -456.68247 0.021451285 0.10877466 0.32736685 -0.37178766 -456.68247 0 242300 -456.68247 -456.68247 0.0052178038 0.16366989 -0.24463553 0.096619045 -456.68247 0 242400 -456.68247 -456.68247 8.8357215e-05 0.0060038437 -0.00055838408 -0.005180388 -456.68247 0 242474 -456.68247 -456.68247 9.1829276e-07 7.1950011e-07 -3.963351e-06 5.9987292e-06 -456.68247 0 Loop time of 5.25236 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 = -456.681524432 -456.68246894 -456.68246894 Force two-norm initial, final = 0.55593 9.15309e-09 Force max component initial, final = 0.473903 4.90515e-09 Final line search alpha, max atom move = 1 4.90515e-09 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4787 | 4.4787 | 4.4787 | 0.0 | 85.27 Neigh | 0.34152 | 0.34152 | 0.34152 | 0.0 | 6.50 Comm | 0.10881 | 0.10881 | 0.10881 | 0.0 | 2.07 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.02 Other | | 0.322 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242474 -456.60886 -456.60886 145.51045 -828.05977 535.74346 728.84765 -456.60886 0 242500 -456.61021 -456.61021 -150.49014 -258.23385 -121.50835 -71.728217 -456.61021 0 242600 -456.61032 -456.61032 -7.180152 -2.254216 -10.142397 -9.1438426 -456.61032 0 242700 -456.61032 -456.61032 -0.5999173 -0.04381947 -1.2980425 -0.45788992 -456.61032 0 242800 -456.61032 -456.61032 -0.004424367 -0.0029378653 -0.003964191 -0.0063710448 -456.61032 0 242900 -456.61032 -456.61032 -2.0420778e-07 -3.9095383e-07 -2.1183073e-07 -9.8387796e-09 -456.61032 0 242944 -456.61032 -456.61032 -5.5047174e-08 -9.3069512e-08 -1.8922603e-08 -5.3149407e-08 -456.61032 0 Loop time of 4.60635 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 = -456.608860561 -456.61032176 -456.61032176 Force two-norm initial, final = 1.02369 1.05997e-10 Force max component initial, final = 0.677213 7.61475e-11 Final line search alpha, max atom move = 1 7.61475e-11 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5701 | 3.5701 | 3.5701 | 0.0 | 77.50 Neigh | 0.20144 | 0.20144 | 0.20144 | 0.0 | 4.37 Comm | 0.22321 | 0.22321 | 0.22321 | 0.0 | 4.85 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.021324 | 0.021324 | 0.021324 | 0.0 | 0.46 Other | | 0.59 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242944 -456.51968 -456.51968 184.25013 -841.12544 508.49179 885.38405 -456.51968 0 243000 -456.52164 -456.52164 -1.5157629 -14.809001 -0.51884672 10.780559 -456.52164 0 243100 -456.52168 -456.52168 -3.7929381 -4.732102 -6.9759555 0.32924305 -456.52168 0 243200 -456.52168 -456.52168 0.07273921 0.099575344 -1.0727644 1.1914067 -456.52168 0 243300 -456.52168 -456.52168 0.010811291 0.016393225 0.018776926 -0.0027362795 -456.52168 0 243400 -456.52168 -456.52168 5.0738263e-05 0.00017524966 9.1728539e-05 -0.00011476341 -456.52168 0 243500 -456.52168 -456.52168 3.1053033e-06 7.7912761e-06 2.3069949e-06 -7.8236111e-07 -456.52168 0 243543 -456.52168 -456.52168 -1.6317567e-07 -1.5614486e-07 -3.0165384e-07 -3.1728296e-08 -456.52168 0 Loop time of 5.95485 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 = -456.519681526 -456.521682595 -456.521682595 Force two-norm initial, final = 1.10944 8.5263e-10 Force max component initial, final = 0.724157 2.46698e-10 Final line search alpha, max atom move = 1 2.46698e-10 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0361 | 5.0361 | 5.0361 | 0.0 | 84.57 Neigh | 0.3643 | 0.3643 | 0.3643 | 0.0 | 6.12 Comm | 0.15428 | 0.15428 | 0.15428 | 0.0 | 2.59 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.02 Other | | 0.3988 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243543 -456.42534 -456.42534 199.78207 -796.74084 459.96788 936.11916 -456.42534 0 243600 -456.42741 -456.42741 17.150892 -14.350681 39.877525 25.925831 -456.42741 0 243700 -456.42747 -456.42747 -1.3451167 0.81506487 -1.5652298 -3.2851853 -456.42747 0 243800 -456.42748 -456.42748 -0.75530491 -1.3233734 -0.6458864 -0.29665489 -456.42748 0 243900 -456.42748 -456.42748 -0.90514199 -1.1267796 -0.8492671 -0.73937929 -456.42748 0 244000 -456.42748 -456.42748 -0.00068019334 0.00066424036 0.0097026012 -0.012407422 -456.42748 0 244100 -456.42748 -456.42748 6.6425087e-05 -3.4436037e-05 0.001043353 -0.00080964167 -456.42748 0 244200 -456.42748 -456.42748 -5.0715255e-08 -4.0134224e-07 6.9791442e-07 -4.4871794e-07 -456.42748 0 244251 -456.42748 -456.42748 6.0856962e-08 2.9983118e-07 3.427428e-07 -4.6000309e-07 -456.42748 0 Loop time of 7.04381 on 1 procs for 708 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.425337883 -456.427475709 -456.427475709 Force two-norm initial, final = 1.10385 6.34285e-10 Force max component initial, final = 0.765738 3.76234e-10 Final line search alpha, max atom move = 1 3.76234e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8155 | 5.8155 | 5.8155 | 0.0 | 82.56 Neigh | 0.30054 | 0.30054 | 0.30054 | 0.0 | 4.27 Comm | 0.25877 | 0.25877 | 0.25877 | 0.0 | 3.67 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.042063 | 0.042063 | 0.042063 | 0.0 | 0.60 Other | | 0.6267 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244251 -456.33598 -456.33598 255.37096 -542.305 395.82489 912.593 -456.33598 0 244300 -456.33786 -456.33786 8.3712942 -7.1589181 -0.75631161 33.029112 -456.33786 0 244400 -456.33791 -456.33791 5.3518654 4.3956647 4.4451264 7.2148051 -456.33791 0 244500 -456.33792 -456.33792 2.0056694 -0.065126167 7.079072 -0.99693764 -456.33792 0 244600 -456.33792 -456.33792 -1.9077937 -2.0031218 -1.8741784 -1.8460808 -456.33792 0 244700 -456.33792 -456.33792 0.073886078 0.10654193 -0.016140118 0.13125643 -456.33792 0 244800 -456.33792 -456.33792 0.011950677 0.0065891848 0.029212604 5.0243207e-05 -456.33792 0 244900 -456.33792 -456.33792 0.002238137 0.0025535741 -0.00077970999 0.004940547 -456.33792 0 244957 -456.33792 -456.33792 0.00037150042 0.00029963917 0.00033496912 0.00047989298 -456.33792 0 Loop time of 6.91388 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.33598428 -456.337917623 -456.337917623 Force two-norm initial, final = 0.95935 2.40055e-06 Force max component initial, final = 0.746585 5.56281e-07 Final line search alpha, max atom move = 1 5.56281e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6396 | 5.6396 | 5.6396 | 0.0 | 81.57 Neigh | 0.25291 | 0.25291 | 0.25291 | 0.0 | 3.66 Comm | 0.28561 | 0.28561 | 0.28561 | 0.0 | 4.13 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.017787 | 0.017787 | 0.017787 | 0.0 | 0.26 Other | | 0.7177 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244957 -456.25921 -456.25921 167.24835 -590.08014 319.02649 772.7987 -456.25921 0 245000 -456.26051 -456.26051 9.1407178 -16.016511 24.982834 18.45583 -456.26051 0 245100 -456.26058 -456.26058 -1.3077379 -2.6914915 1.6390366 -2.870759 -456.26058 0 245200 -456.26058 -456.26058 -1.1765537 -1.4571774 -2.1256504 0.053166857 -456.26058 0 245300 -456.26058 -456.26058 -0.64876108 -0.8419524 0.12441642 -1.2287473 -456.26058 0 245400 -456.26058 -456.26058 0.0036086717 0.0028645022 0.0044592795 0.0035022333 -456.26058 0 245500 -456.26058 -456.26058 1.1252055e-06 -4.0553599e-06 1.731127e-05 -9.8802934e-06 -456.26058 0 245600 -456.26058 -456.26058 2.1675974e-06 1.0680237e-06 3.7218971e-06 1.7128714e-06 -456.26058 0 245700 -456.26058 -456.26058 -6.6466221e-08 -6.4192495e-08 -5.8551723e-08 -7.6654444e-08 -456.26058 0 245800 -456.26058 -456.26058 -5.657323e-09 -1.2051169e-08 1.7057587e-08 -2.1978387e-08 -456.26058 0 245811 -456.26058 -456.26058 -4.5372223e-09 -2.9685924e-09 -1.2851529e-09 -9.3579215e-09 -456.26058 0 Loop time of 8.31273 on 1 procs for 854 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.259206112 -456.260584538 -456.260584538 Force two-norm initial, final = 0.862571 9.35661e-12 Force max component initial, final = 0.632318 7.65616e-12 Final line search alpha, max atom move = 1 7.65616e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.916 | 6.916 | 6.916 | 0.0 | 83.20 Neigh | 0.28411 | 0.28411 | 0.28411 | 0.0 | 3.42 Comm | 0.13074 | 0.13074 | 0.13074 | 0.0 | 1.57 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.00 Modify | 0.0017204 | 0.0017204 | 0.0017204 | 0.0 | 0.02 Other | | 0.9798 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245811 -456.19923 -456.19923 101.55538 -479.94948 196.27346 588.34217 -456.19923 0 245900 -456.20001 -456.20001 2.9015659 3.3142662 2.5977067 2.7927249 -456.20001 0 246000 -456.20002 -456.20002 -4.0472353 -4.5306083 -3.2230155 -4.388082 -456.20002 0 246100 -456.20002 -456.20002 -0.016265827 -0.060866215 -0.12646711 0.13853584 -456.20002 0 246167 -456.20002 -456.20002 -0.0097263951 -0.010323936 -0.0080171735 -0.010838075 -456.20002 0 Loop time of 3.52683 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 = -456.199228541 -456.20001687 -456.20001687 Force two-norm initial, final = 0.660411 1.59267e-05 Force max component initial, final = 0.481443 8.86813e-06 Final line search alpha, max atom move = 1 8.86813e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0301 | 3.0301 | 3.0301 | 0.0 | 85.92 Neigh | 0.1595 | 0.1595 | 0.1595 | 0.0 | 4.52 Comm | 0.081882 | 0.081882 | 0.081882 | 0.0 | 2.32 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.02 Other | | 0.2545 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246167 -456.16074 -456.16074 -39.268047 -324.29098 98.294577 108.19226 -456.16074 0 246200 -456.16098 -456.16098 1.3625244 4.9230006 -2.0817214 1.2462939 -456.16098 0 246300 -456.16099 -456.16099 -3.3282478 -4.0794934 -4.7824719 -1.1227782 -456.16099 0 246400 -456.161 -456.161 -0.31848394 -0.07075314 -0.17057792 -0.71412075 -456.161 0 246500 -456.161 -456.161 0.065973744 0.13322584 0.36652684 -0.30183145 -456.161 0 246548 -456.161 -456.161 -0.0012372448 -0.0016698465 -0.0020378081 -4.079884e-06 -456.161 0 Loop time of 3.77494 on 1 procs for 381 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 = -456.160737578 -456.16099775 -456.16099775 Force two-norm initial, final = 0.305188 9.08497e-06 Force max component initial, final = 0.265387 3.03819e-06 Final line search alpha, max atom move = 1 3.03819e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9988 | 2.9988 | 2.9988 | 0.0 | 79.44 Neigh | 0.12658 | 0.12658 | 0.12658 | 0.0 | 3.35 Comm | 0.23909 | 0.23909 | 0.23909 | 0.0 | 6.33 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.02 Other | | 0.4096 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246548 -456.14485 -456.14485 39.341215 -79.974988 52.52994 145.46869 -456.14485 0 246600 -456.1449 -456.1449 -1.2650796 -3.6116101 -2.9239822 2.7403534 -456.1449 0 246700 -456.1449 -456.1449 1.0565677 0.93082399 0.87503323 1.363846 -456.1449 0 246800 -456.1449 -456.1449 -0.21585981 0.38581551 0.036051897 -1.0694468 -456.1449 0 246900 -456.1449 -456.1449 -0.010035596 -3.3994588 -1.2374253 4.6067773 -456.1449 0 247000 -456.1449 -456.1449 -0.067358423 -0.056559068 -0.22771922 0.08220302 -456.1449 0 247100 -456.1449 -456.1449 0.00064014029 0.0016726821 0.0042819775 -0.0040342387 -456.1449 0 247198 -456.1449 -456.1449 -0.00016159541 0.0016524314 0.00018814325 -0.0023253609 -456.1449 0 Loop time of 6.20925 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 = -456.14484568 -456.144897519 -456.144897519 Force two-norm initial, final = 0.147685 2.36063e-06 Force max component initial, final = 0.119044 1.90293e-06 Final line search alpha, max atom move = 1 1.90293e-06 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5647 | 5.5647 | 5.5647 | 0.0 | 89.62 Neigh | 0.13355 | 0.13355 | 0.13355 | 0.0 | 2.15 Comm | 0.13299 | 0.13299 | 0.13299 | 0.0 | 2.14 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.021692 | 0.021692 | 0.021692 | 0.0 | 0.35 Other | | 0.3561 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247198 -456.15243 -456.15243 -167.72114 -19.469983 -42.679791 -441.01366 -456.15243 0 247200 -456.15246 -456.15246 -20.220429 -30.868391 -29.622754 -0.17014307 -456.15246 0 247300 -456.15262 -456.15262 -0.25211435 -13.053374 3.6494887 8.6475426 -456.15262 0 247400 -456.15262 -456.15262 1.1034868 3.1842257 0.72064316 -0.59440838 -456.15262 0 247500 -456.15262 -456.15262 -0.12820314 -0.17762944 -0.64703905 0.44005907 -456.15262 0 247600 -456.15262 -456.15262 0.033172792 -0.28013125 0.30616083 0.073488804 -456.15262 0 247700 -456.15262 -456.15262 0.0011824525 0.0020838495 0.0042546186 -0.0027911107 -456.15262 0 247800 -456.15262 -456.15262 2.2864513e-05 4.6178298e-05 2.2999599e-05 -5.8435682e-07 -456.15262 0 247900 -456.15262 -456.15262 6.3424611e-07 4.7063536e-07 1.1262317e-06 3.0587124e-07 -456.15262 0 248000 -456.15262 -456.15262 3.4799122e-08 1.0780854e-07 2.5624021e-08 -2.9035193e-08 -456.15262 0 248100 -456.15262 -456.15262 -4.4394913e-09 -5.764921e-09 -7.2454731e-09 -3.0807975e-10 -456.15262 0 248110 -456.15262 -456.15262 -1.5236153e-08 -2.021653e-08 -8.9786466e-09 -1.6513283e-08 -456.15262 0 Loop time of 8.84064 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.152433302 -456.152621541 -456.152621541 Force two-norm initial, final = 0.366416 2.30192e-11 Force max component initial, final = 0.360911 1.65429e-11 Final line search alpha, max atom move = 1 1.65429e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1247 | 7.1247 | 7.1247 | 0.0 | 80.59 Neigh | 0.15664 | 0.15664 | 0.15664 | 0.0 | 1.77 Comm | 0.29984 | 0.29984 | 0.29984 | 0.0 | 3.39 Output | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.00 Modify | 0.022158 | 0.022158 | 0.022158 | 0.0 | 0.25 Other | | 1.237 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248110 -456.18517 -456.18517 -158.95204 182.1286 -168.02384 -490.96088 -456.18517 0 248200 -456.18559 -456.18559 -17.176236 -10.286457 14.841621 -56.083872 -456.18559 0 248300 -456.1856 -456.1856 0.1616955 1.2484545 -0.81011018 0.046742196 -456.1856 0 248400 -456.1856 -456.1856 0.023327526 -0.10028506 -0.042926122 0.21319376 -456.1856 0 248500 -456.1856 -456.1856 1.9992333e-05 0.0017461785 -0.0011776042 -0.00050859726 -456.1856 0 248600 -456.1856 -456.1856 -1.8420423e-06 -9.4236877e-05 -2.5543676e-06 9.1265118e-05 -456.1856 0 248700 -456.1856 -456.1856 -3.5818019e-08 -1.8021424e-08 -3.9101129e-08 -5.0331503e-08 -456.1856 0 248800 -456.1856 -456.1856 -4.7174189e-09 -9.0187962e-09 3.7399111e-10 -5.5074516e-09 -456.1856 0 248843 -456.1856 -456.1856 7.2141647e-09 3.4876848e-09 1.8720651e-09 1.6282744e-08 -456.1856 0 Loop time of 7.28835 on 1 procs for 733 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.18516656 -456.185597167 -456.185597167 Force two-norm initial, final = 0.462144 1.60351e-11 Force max component initial, final = 0.401746 1.33242e-11 Final line search alpha, max atom move = 1 1.33242e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2222 | 6.2222 | 6.2222 | 0.0 | 85.37 Neigh | 0.29494 | 0.29494 | 0.29494 | 0.0 | 4.05 Comm | 0.21897 | 0.21897 | 0.21897 | 0.0 | 3.00 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0015397 | 0.0015397 | 0.0015397 | 0.0 | 0.02 Other | | 0.5504 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248843 -456.24188 -456.24188 -148.2713 450.36765 -262.23252 -632.94902 -456.24188 0 248900 -456.2427 -456.2427 -27.896908 -55.638296 -7.3906164 -20.661811 -456.2427 0 249000 -456.24274 -456.24274 -5.392778 -1.6919693 0.13610047 -14.622465 -456.24274 0 249100 -456.24274 -456.24274 2.4365381 -1.6022278 6.0122793 2.8995629 -456.24274 0 249200 -456.24274 -456.24274 -3.2811608 -3.1958776 -2.0621162 -4.5854885 -456.24274 0 249300 -456.24274 -456.24274 0.48967806 0.58145004 0.55439814 0.33318601 -456.24274 0 249400 -456.24274 -456.24274 -0.038992554 -0.13649182 -0.011932836 0.031446996 -456.24274 0 249500 -456.24274 -456.24274 0.026228064 0.025672319 0.060837478 -0.0078256057 -456.24274 0 249600 -456.24274 -456.24274 -0.00016141112 -0.00042221618 -0.00029181048 0.0002297933 -456.24274 0 249700 -456.24274 -456.24274 -4.3846363e-08 -1.3151055e-07 -9.9121854e-09 9.8836449e-09 -456.24274 0 249800 -456.24274 -456.24274 -4.5124821e-09 -4.0739988e-08 -2.2737027e-09 2.9476245e-08 -456.24274 0 249824 -456.24274 -456.24274 7.8237689e-09 -1.3896205e-08 2.5496796e-08 1.1870716e-08 -456.24274 0 Loop time of 9.74297 on 1 procs for 981 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.241875786 -456.242740201 -456.242740201 Force two-norm initial, final = 0.689071 2.84888e-11 Force max component initial, final = 0.517883 2.08616e-11 Final line search alpha, max atom move = 1 2.08616e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3965 | 8.3965 | 8.3965 | 0.0 | 86.18 Neigh | 0.38387 | 0.38387 | 0.38387 | 0.0 | 3.94 Comm | 0.20469 | 0.20469 | 0.20469 | 0.0 | 2.10 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.00 Modify | 0.0019555 | 0.0019555 | 0.0019555 | 0.0 | 0.02 Other | | 0.7555 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249824 -456.31596 -456.31596 -150.71248 588.1696 -306.54456 -733.76248 -456.31596 0 249900 -456.31727 -456.31727 8.4141758 12.880039 11.225292 1.1371961 -456.31727 0 250000 -456.31729 -456.31729 -0.19722806 -0.19633902 0.14103624 -0.53638141 -456.31729 0 250100 -456.31729 -456.31729 -0.0089793099 -0.039692366 0.0038496985 0.008904738 -456.31729 0 250200 -456.31729 -456.31729 -0.00013044265 9.7547136e-05 0.00083800965 -0.0013268847 -456.31729 0 250269 -456.31729 -456.31729 3.5424516e-07 1.1816853e-06 3.437981e-08 -1.533296e-07 -456.31729 0 Loop time of 4.50669 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 = -456.315957929 -456.317288151 -456.317288151 Force two-norm initial, final = 0.833977 5.74721e-09 Force max component initial, final = 0.600311 1.34416e-09 Final line search alpha, max atom move = 1 1.34416e-09 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6114 | 3.6114 | 3.6114 | 0.0 | 80.13 Neigh | 0.21914 | 0.21914 | 0.21914 | 0.0 | 4.86 Comm | 0.1983 | 0.1983 | 0.1983 | 0.0 | 4.40 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.02 Other | | 0.4768 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25157 ave 25157 max 25157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25157 Ave neighs/atom = 216.871 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250269 -456.40329 -456.40329 -177.22327 605.33792 -344.20795 -792.79978 -456.40329 0 250300 -456.4051 -456.4051 111.29237 216.45023 96.2712 21.155681 -456.4051 0 250400 -456.40531 -456.40531 -8.7534269 0.69315914 -7.6485438 -19.304896 -456.40531 0 250500 -456.40532 -456.40532 -6.6717103 -7.5045133 -3.9156245 -8.5949931 -456.40532 0 250600 -456.40533 -456.40533 0.72935975 -1.4718013 0.48692713 3.1729535 -456.40533 0 250700 -456.40533 -456.40533 0.148414 0.24220243 -0.15297209 0.35601167 -456.40533 0 250800 -456.40533 -456.40533 -0.0078077695 0.0013390159 -0.0092858125 -0.015476512 -456.40533 0 250900 -456.40533 -456.40533 0.00055837853 -0.0003331001 0.0016631948 0.0003450409 -456.40533 0 250966 -456.40533 -456.40533 -0.00014318435 -4.3356476e-05 -0.00022080051 -0.00016539605 -456.40533 0 Loop time of 7.37812 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 = -456.403292391 -456.405326206 -456.405326206 Force two-norm initial, final = 0.894524 3.27694e-07 Force max component initial, final = 0.648547 1.80617e-07 Final line search alpha, max atom move = 1 1.80617e-07 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7827 | 5.7827 | 5.7827 | 0.0 | 78.38 Neigh | 0.77408 | 0.77408 | 0.77408 | 0.0 | 10.49 Comm | 0.18577 | 0.18577 | 0.18577 | 0.0 | 2.52 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.0014215 | 0.0014215 | 0.0014215 | 0.0 | 0.02 Other | | 0.6338 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 Neighbor list builds = 144 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250966 -456.49783 -456.49783 -190.79046 763.70498 -431.12865 -904.94772 -456.49783 0 251000 -456.49983 -456.49983 18.686194 25.226042 -20.263516 51.096056 -456.49983 0 251100 -456.50015 -456.50015 -0.43377367 -0.65386441 0.7534215 -1.4008781 -456.50015 0 251200 -456.50015 -456.50015 -2.4169579 -1.9845792 -1.5242875 -3.742007 -456.50015 0 251300 -456.50015 -456.50015 0.2480479 0.81999899 1.3596506 -1.4355059 -456.50015 0 251400 -456.50015 -456.50015 -0.336932 -1.2944715 0.94883753 -0.66516203 -456.50015 0 251500 -456.50015 -456.50015 -0.0014602918 0.027239416 0.00060264902 -0.032222941 -456.50015 0 251600 -456.50015 -456.50015 -0.0016393119 -0.0015113662 -0.0030851936 -0.00032137583 -456.50015 0 251696 -456.50015 -456.50015 -9.0222207e-06 -2.7376906e-05 -2.6340409e-05 2.6650652e-05 -456.50015 0 Loop time of 7.23419 on 1 procs for 730 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 = -456.497829507 -456.50015232 -456.50015232 Force two-norm initial, final = 1.06052 5.04143e-08 Force max component initial, final = 0.740164 2.2381e-08 Final line search alpha, max atom move = 1 2.2381e-08 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6902 | 5.6902 | 5.6902 | 0.0 | 78.66 Neigh | 0.39583 | 0.39583 | 0.39583 | 0.0 | 5.47 Comm | 0.27534 | 0.27534 | 0.27534 | 0.0 | 3.81 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0014582 | 0.0014582 | 0.0014582 | 0.0 | 0.02 Other | | 0.8711 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251696 -456.59022 -456.59022 -248.73141 729.7149 -522.49032 -953.4188 -456.59022 0 251700 -456.59155 -456.59155 286.89384 469.96281 -84.512971 475.23167 -456.59155 0 251800 -456.59238 -456.59238 12.074391 15.282673 6.6715536 14.268946 -456.59238 0 251900 -456.59241 -456.59241 2.0778573 6.036766 -0.06127268 0.25807867 -456.59241 0 252000 -456.59241 -456.59241 -0.00061955824 -0.0714747 0.094302022 -0.024685997 -456.59241 0 252100 -456.59241 -456.59241 -0.029040331 -0.041865035 -0.050640619 0.0053846607 -456.59241 0 252200 -456.59241 -456.59241 -0.00013999802 -0.00052445075 -0.00027273469 0.00037719139 -456.59241 0 252300 -456.59241 -456.59241 -1.3040691e-07 -7.347954e-07 -7.8661708e-07 1.1301917e-06 -456.59241 0 252400 -456.59241 -456.59241 -8.6530811e-09 -2.4764533e-08 -1.1340757e-07 1.1221286e-07 -456.59241 0 252427 -456.59241 -456.59241 1.2050112e-08 1.7441648e-08 -1.6101411e-08 3.4810101e-08 -456.59241 0 Loop time of 7.44937 on 1 procs for 731 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 = -456.590217255 -456.592407425 -456.592407425 Force two-norm initial, final = 1.09866 3.56494e-11 Force max component initial, final = 0.779672 2.84694e-11 Final line search alpha, max atom move = 1 2.84694e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2361 | 6.2361 | 6.2361 | 0.0 | 83.71 Neigh | 0.40623 | 0.40623 | 0.40623 | 0.0 | 5.45 Comm | 0.17937 | 0.17937 | 0.17937 | 0.0 | 2.41 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.00 Modify | 0.0014369 | 0.0014369 | 0.0014369 | 0.0 | 0.02 Other | | 0.6259 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252427 -456.66789 -456.66789 -153.74694 807.76926 -534.78603 -734.22405 -456.66789 0 252500 -456.66935 -456.66935 3.092981 5.617823 -2.0680707 5.7291907 -456.66935 0 252600 -456.66938 -456.66938 -0.25626526 0.3837915 -0.4730578 -0.67952948 -456.66938 0 252700 -456.66938 -456.66938 -0.027625808 0.15373488 -0.11688125 -0.11973105 -456.66938 0 252800 -456.66938 -456.66938 0.013040265 0.018499062 0.014807828 0.005813905 -456.66938 0 252877 -456.66938 -456.66938 0.00029005551 0.00026748409 0.00031002321 0.00029265922 -456.66938 0 Loop time of 4.6156 on 1 procs for 450 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.667886463 -456.669381334 -456.669381334 Force two-norm initial, final = 1.01435 4.23449e-07 Force max component initial, final = 0.660465 2.53523e-07 Final line search alpha, max atom move = 1 2.53523e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6129 | 3.6129 | 3.6129 | 0.0 | 78.28 Neigh | 0.29622 | 0.29622 | 0.29622 | 0.0 | 6.42 Comm | 0.16245 | 0.16245 | 0.16245 | 0.0 | 3.52 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.02 Other | | 0.543 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252877 -456.71865 -456.71865 -67.047503 718.96277 -450.11638 -469.9889 -456.71865 0 252900 -456.71929 -456.71929 -3.7404057 -16.894837 3.8086115 1.8650082 -456.71929 0 253000 -456.71936 -456.71936 0.48208083 0.19662937 4.9285829 -3.6789698 -456.71936 0 253100 -456.71936 -456.71936 -0.77440726 -0.46509747 -0.92240963 -0.93571469 -456.71936 0 253200 -456.71936 -456.71936 0.27088397 0.052872923 0.14887707 0.61090191 -456.71936 0 253300 -456.71936 -456.71936 0.60465325 0.24766193 0.69876185 0.86753598 -456.71936 0 253400 -456.71936 -456.71936 -0.025842078 -0.054432649 0.031128589 -0.054222174 -456.71936 0 253500 -456.71936 -456.71936 -0.0025552663 -0.00046555954 -0.0032303354 -0.003969904 -456.71936 0 253600 -456.71936 -456.71936 -6.9419783e-05 7.4676532e-05 -0.00058579697 0.00030286109 -456.71936 0 253700 -456.71936 -456.71936 -2.2679463e-08 -2.176671e-07 1.5749744e-07 -7.8687252e-09 -456.71936 0 253775 -456.71936 -456.71936 -2.229359e-08 -6.4012988e-08 -6.0297056e-08 5.7429273e-08 -456.71936 0 Loop time of 8.7808 on 1 procs for 898 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.718654265 -456.719358703 -456.719358703 Force two-norm initial, final = 0.80398 8.6671e-11 Force max component initial, final = 0.587798 5.23166e-11 Final line search alpha, max atom move = 1 5.23166e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7861 | 6.7861 | 6.7861 | 0.0 | 77.28 Neigh | 0.30685 | 0.30685 | 0.30685 | 0.0 | 3.49 Comm | 0.34044 | 0.34044 | 0.34044 | 0.0 | 3.88 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.00 Modify | 0.058837 | 0.058837 | 0.058837 | 0.0 | 0.67 Other | | 1.288 | | | 14.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253775 -456.73362 -456.73362 65.993917 697.88415 -455.56665 -44.335743 -456.73362 0 253800 -456.7338 -456.7338 6.3349897 15.779817 12.556537 -9.3313855 -456.7338 0 253900 -456.73381 -456.73381 -6.5966739 -4.6749563 -3.3522358 -11.762829 -456.73381 0 254000 -456.73381 -456.73381 2.16905 1.8081856 3.1552746 1.5436899 -456.73381 0 254100 -456.73381 -456.73381 1.012703 0.60159536 0.85926445 1.5772491 -456.73381 0 254200 -456.73381 -456.73381 -0.052957862 -0.047941331 -0.17393617 0.063003915 -456.73381 0 254300 -456.73381 -456.73381 -0.0051988309 -0.017678618 -0.007736942 0.0098190671 -456.73381 0 254400 -456.73381 -456.73381 -0.004142912 -0.007128056 0.0014881128 -0.0067887928 -456.73381 0 254500 -456.73381 -456.73381 -0.0012628545 -0.0015961941 -0.00094865757 -0.0012437117 -456.73381 0 254600 -456.73381 -456.73381 8.310875e-08 2.2921309e-08 -8.2915781e-08 3.0932072e-07 -456.73381 0 254700 -456.73381 -456.73381 2.777285e-09 -7.716917e-09 1.5597466e-08 4.5130625e-10 -456.73381 0 254703 -456.73381 -456.73381 2.6590694e-09 1.4059938e-08 -9.0072513e-10 -5.1820043e-09 -456.73381 0 Loop time of 8.88968 on 1 procs for 928 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.733623561 -456.733814732 -456.733814732 Force two-norm initial, final = 0.683789 1.27475e-11 Force max component initial, final = 0.570541 1.14916e-11 Final line search alpha, max atom move = 1 1.14916e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.305 | 7.305 | 7.305 | 0.0 | 82.17 Neigh | 0.15353 | 0.15353 | 0.15353 | 0.0 | 1.73 Comm | 0.28238 | 0.28238 | 0.28238 | 0.0 | 3.18 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.0018234 | 0.0018234 | 0.0018234 | 0.0 | 0.02 Other | | 1.147 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254703 -456.70431 -456.70431 59.40339 412.4808 -521.1268 286.85617 -456.70431 0 254800 -456.70459 -456.70459 -10.681227 -2.5085463 -16.028507 -13.506628 -456.70459 0 254900 -456.70459 -456.70459 0.047361406 0.10793273 -0.043734869 0.077886362 -456.70459 0 255000 -456.70459 -456.70459 0.073280523 0.11620155 0.037623742 0.066016273 -456.70459 0 255100 -456.70459 -456.70459 0.00075221601 -0.0014349732 -0.0017237695 0.0054153908 -456.70459 0 255126 -456.70459 -456.70459 0.001280586 0.0018327997 0.00080485709 0.0012041011 -456.70459 0 Loop time of 4.17389 on 1 procs for 423 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 = -456.704310401 -456.70459132 -456.70459132 Force two-norm initial, final = 0.597737 2.77186e-06 Force max component initial, final = 0.426052 1.49822e-06 Final line search alpha, max atom move = 1 1.49822e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5466 | 3.5466 | 3.5466 | 0.0 | 84.97 Neigh | 0.12136 | 0.12136 | 0.12136 | 0.0 | 2.91 Comm | 0.19951 | 0.19951 | 0.19951 | 0.0 | 4.78 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.02 Other | | 0.3054 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255126 -456.62788 -456.62788 59.972353 30.688767 -503.10642 652.33471 -456.62788 0 255200 -456.62909 -456.62909 -35.851402 -77.159635 -21.160677 -9.2338953 -456.62909 0 255300 -456.62911 -456.62911 0.11990276 0.71272494 0.31601803 -0.66903469 -456.62911 0 255400 -456.62911 -456.62911 1.4372619 0.50198025 1.2202363 2.5895692 -456.62911 0 255500 -456.62911 -456.62911 -0.15797834 -0.34871879 -0.33268753 0.2074713 -456.62911 0 255600 -456.62911 -456.62911 -0.14610412 -0.29410145 -0.075416477 -0.068794443 -456.62911 0 255700 -456.62911 -456.62911 0.083307515 0.12351313 0.15437079 -0.027961369 -456.62911 0 255800 -456.62911 -456.62911 -0.018855207 -0.035460896 -0.020733703 -0.00037102115 -456.62911 0 255900 -456.62911 -456.62911 0.00012084281 0.00022058413 -0.00010265468 0.00024459898 -456.62911 0 256000 -456.62911 -456.62911 5.5393688e-07 -1.2781248e-06 6.3082218e-06 -3.3682864e-06 -456.62911 0 256100 -456.62911 -456.62911 -1.109105e-08 -1.6404573e-08 -9.4480139e-09 -7.4205623e-09 -456.62911 0 256107 -456.62911 -456.62911 2.2578549e-08 2.3721586e-08 4.0588108e-08 3.4259529e-09 -456.62911 0 Loop time of 9.58147 on 1 procs for 981 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.627880164 -456.629111428 -456.629111428 Force two-norm initial, final = 0.703646 3.93399e-11 Force max component initial, final = 0.53334 3.31908e-11 Final line search alpha, max atom move = 1 3.31908e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3697 | 8.3697 | 8.3697 | 0.0 | 87.35 Neigh | 0.23358 | 0.23358 | 0.23358 | 0.0 | 2.44 Comm | 0.33644 | 0.33644 | 0.33644 | 0.0 | 3.51 Output | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.00 Modify | 0.022347 | 0.022347 | 0.022347 | 0.0 | 0.23 Other | | 0.6191 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256107 -456.50723 -456.50723 310.42562 -102.2329 -395.74801 1429.2578 -456.50723 0 256200 -456.51113 -456.51113 -1.6693893 -26.900492 18.213062 3.6792622 -456.51113 0 256300 -456.51114 -456.51114 1.7043948 3.8066436 1.9108022 -0.60426125 -456.51114 0 256400 -456.51115 -456.51115 -0.098958426 1.2238176 0.33751492 -1.8582078 -456.51115 0 256500 -456.51115 -456.51115 0.50005919 0.30539401 0.52908209 0.66570147 -456.51115 0 256600 -456.51115 -456.51115 -0.067484812 -0.038132404 -0.044486375 -0.11983566 -456.51115 0 256644 -456.51115 -456.51115 -0.0074640758 -0.085476276 0.031565642 0.031518406 -456.51115 0 Loop time of 5.54276 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 = -456.507225602 -456.511148375 -456.511148375 Force two-norm initial, final = 1.26099 7.96139e-05 Force max component initial, final = 1.16859 6.99057e-05 Final line search alpha, max atom move = 1 6.99057e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2358 | 4.2358 | 4.2358 | 0.0 | 76.42 Neigh | 0.36779 | 0.36779 | 0.36779 | 0.0 | 6.64 Comm | 0.31224 | 0.31224 | 0.31224 | 0.0 | 5.63 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.058314 | 0.058314 | 0.058314 | 0.0 | 1.05 Other | | 0.5684 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256644 -456.3526 -456.3526 324.19452 -273.59308 -299.58272 1545.7594 -456.3526 0 256700 -456.35831 -456.35831 53.671579 109.67587 5.6255546 45.713316 -456.35831 0 256800 -456.35849 -456.35849 1.8167243 8.8800452 6.66352 -10.093392 -456.35849 0 256900 -456.3585 -456.3585 -1.9046584 -3.1813838 -5.101992 2.5694005 -456.3585 0 257000 -456.3585 -456.3585 0.17269752 -1.1685282 1.2909696 0.39565114 -456.3585 0 257100 -456.3585 -456.3585 0.019268252 0.022073184 -0.012028795 0.047760367 -456.3585 0 257200 -456.3585 -456.3585 0.0005316126 0.0016205383 0.00036502135 -0.00039072188 -456.3585 0 257300 -456.3585 -456.3585 0.00043716265 0.00031961341 0.00065214635 0.00033972818 -456.3585 0 257400 -456.3585 -456.3585 9.9556228e-08 -1.0926373e-06 1.3067247e-06 8.4581198e-08 -456.3585 0 257500 -456.3585 -456.3585 3.3161189e-08 4.6654735e-08 7.598561e-08 -2.3156777e-08 -456.3585 0 257524 -456.3585 -456.3585 3.1868308e-09 -6.3344105e-09 3.3116508e-08 -1.7221605e-08 -456.3585 0 Loop time of 8.77078 on 1 procs for 880 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.352595686 -456.358498306 -456.358498306 Force two-norm initial, final = 1.37492 3.39531e-11 Force max component initial, final = 1.26407 2.70898e-11 Final line search alpha, max atom move = 1 2.70898e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3907 | 7.3907 | 7.3907 | 0.0 | 84.26 Neigh | 0.42387 | 0.42387 | 0.42387 | 0.0 | 4.83 Comm | 0.20306 | 0.20306 | 0.20306 | 0.0 | 2.32 Output | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.00 Modify | 0.0017354 | 0.0017354 | 0.0017354 | 0.0 | 0.02 Other | | 0.7511 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257524 -456.17613 -456.17613 501.26954 -304.05989 -149.67097 1957.5395 -456.17613 0 257600 -456.184 -456.184 -50.743104 -134.043 -75.710388 57.524079 -456.184 0 257700 -456.18407 -456.18407 -1.9576767 -2.2292722 -1.6541711 -1.9895866 -456.18407 0 257800 -456.18407 -456.18407 -1.411373 0.33967508 -2.6785375 -1.8952565 -456.18407 0 257900 -456.18407 -456.18407 -0.1121971 -0.05616309 -0.17908368 -0.10134453 -456.18407 0 257975 -456.18407 -456.18407 -0.049935317 -0.036784346 -0.079400507 -0.033621098 -456.18407 0 Loop time of 4.80765 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 = -456.176129628 -456.184072109 -456.184072109 Force two-norm initial, final = 1.7022 7.71143e-05 Force max component initial, final = 1.60121 6.49666e-05 Final line search alpha, max atom move = 1 6.49666e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2745 | 3.2745 | 3.2745 | 0.0 | 68.11 Neigh | 0.42798 | 0.42798 | 0.42798 | 0.0 | 8.90 Comm | 0.2388 | 0.2388 | 0.2388 | 0.0 | 4.97 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.02 Other | | 0.8653 | | | 18.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257975 -455.99061 -455.99061 526.55988 -434.06885 -88.630207 2102.3787 -455.99061 0 258000 -455.99868 -455.99868 -140.38944 -368.13097 -20.961932 -32.075426 -455.99868 0 258100 -455.99953 -455.99953 22.203773 35.968311 18.440233 12.202776 -455.99953 0 258200 -455.99953 -455.99953 -0.87978226 -3.3355481 0.58775783 0.1084435 -455.99953 0 258300 -455.99953 -455.99953 0.15537389 -0.082281745 -0.13694746 0.68535089 -455.99953 0 258400 -455.99953 -455.99953 -0.0018141969 -0.0017402106 -0.0013862573 -0.0023161229 -455.99953 0 258430 -455.99953 -455.99953 -7.1392685e-05 -0.00052176211 -0.0010837064 0.0013912904 -455.99953 0 Loop time of 4.8077 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 = -455.990611528 -455.999534826 -455.999534826 Force two-norm initial, final = 1.83943 2.67375e-06 Force max component initial, final = 1.72021 1.1382e-06 Final line search alpha, max atom move = 1 1.1382e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7706 | 3.7706 | 3.7706 | 0.0 | 78.43 Neigh | 0.60086 | 0.60086 | 0.60086 | 0.0 | 12.50 Comm | 0.1448 | 0.1448 | 0.1448 | 0.0 | 3.01 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.02 Other | | 0.2903 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25065 ave 25065 max 25065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25065 Ave neighs/atom = 216.078 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258430 -455.80535 -455.80535 406.47762 -649.18977 -112.94175 1981.5644 -455.80535 0 258500 -455.81411 -455.81411 -12.114334 -50.903606 26.220498 -11.659893 -455.81411 0 258600 -455.81427 -455.81427 -2.1869482 -28.792441 38.135568 -15.903971 -455.81427 0 258700 -455.81428 -455.81428 -1.4959953 -0.48712835 -0.59592607 -3.4049314 -455.81428 0 258800 -455.81428 -455.81428 0.48081796 0.21444313 0.59686053 0.63115023 -455.81428 0 258900 -455.81428 -455.81428 0.56125614 0.75809838 0.89394964 0.031720398 -455.81428 0 259000 -455.81428 -455.81428 -0.056140103 -0.034449111 -0.12825515 -0.0057160437 -455.81428 0 259100 -455.81428 -455.81428 -0.00236679 -0.055746965 0.053722889 -0.0050762936 -455.81428 0 259200 -455.81428 -455.81428 0.00021169827 0.00091050178 0.00032466517 -0.00060007214 -455.81428 0 259300 -455.81428 -455.81428 -1.6323865e-08 1.2324958e-09 4.7476802e-08 -9.7680892e-08 -455.81428 0 259313 -455.81428 -455.81428 -1.0651094e-08 -2.6620197e-08 4.8245678e-09 -1.0157653e-08 -455.81428 0 Loop time of 8.91066 on 1 procs for 883 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.805348651 -455.814278011 -455.814278011 Force two-norm initial, final = 1.79068 2.672e-11 Force max component initial, final = 1.6219 2.18027e-11 Final line search alpha, max atom move = 1 2.18027e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9365 | 6.9365 | 6.9365 | 0.0 | 77.85 Neigh | 0.57537 | 0.57537 | 0.57537 | 0.0 | 6.46 Comm | 0.47013 | 0.47013 | 0.47013 | 0.0 | 5.28 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.00 Modify | 0.0017505 | 0.0017505 | 0.0017505 | 0.0 | 0.02 Other | | 0.9265 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259313 -455.63077 -455.63077 514.60753 -501.9851 94.646096 1951.1616 -455.63077 0 259400 -455.63844 -455.63844 36.105972 50.03794 -2.4744694 60.754446 -455.63844 0 259500 -455.63856 -455.63856 1.7337573 -3.6393841 5.9764792 2.8641767 -455.63856 0 259600 -455.63856 -455.63856 -0.25491503 -0.48349447 -0.034062475 -0.24718815 -455.63856 0 259700 -455.63856 -455.63856 0.00079265086 -0.0053798951 0.0017449406 0.0060129071 -455.63856 0 259800 -455.63856 -455.63856 8.7179887e-08 5.411603e-07 6.895824e-07 -9.6920303e-07 -455.63856 0 259900 -455.63856 -455.63856 -3.4715835e-08 -6.7038181e-09 -3.5607021e-08 -6.1836665e-08 -455.63856 0 259932 -455.63856 -455.63856 -3.4520795e-09 -4.3455659e-09 -1.0597606e-08 4.5869334e-09 -455.63856 0 Loop time of 6.39228 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 = -455.630770325 -455.638556922 -455.638556922 Force two-norm initial, final = 1.7311 1.63553e-11 Force max component initial, final = 1.59762 8.67939e-12 Final line search alpha, max atom move = 1 8.67939e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1918 | 5.1918 | 5.1918 | 0.0 | 81.22 Neigh | 0.45173 | 0.45173 | 0.45173 | 0.0 | 7.07 Comm | 0.10077 | 0.10077 | 0.10077 | 0.0 | 1.58 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.02 Other | | 0.6466 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259932 -455.47197 -455.47197 387.44212 -565.66244 -45.028551 1773.0173 -455.47197 0 260000 -455.47808 -455.47808 -14.377429 -30.222854 220.48299 -233.39242 -455.47808 0 260100 -455.47826 -455.47826 1.052473 0.29596506 5.0953772 -2.2339232 -455.47826 0 260200 -455.47826 -455.47826 0.47119762 0.43037715 4.4269729 -3.4437571 -455.47826 0 260300 -455.47826 -455.47826 0.156072 0.2498694 0.23605925 -0.01771267 -455.47826 0 260400 -455.47826 -455.47826 0.0081332979 0.0039611663 0.015017562 0.0054211651 -455.47826 0 260500 -455.47826 -455.47826 -0.0015614132 -0.0016816837 -0.0019535267 -0.0010490292 -455.47826 0 260600 -455.47826 -455.47826 0.00014541759 0.0001315236 0.00013192153 0.00017280764 -455.47826 0 260642 -455.47826 -455.47826 -3.9216365e-09 -2.0653434e-06 2.7239518e-07 1.7811833e-06 -455.47826 0 Loop time of 7.00724 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 = -455.471969189 -455.47826381 -455.47826381 Force two-norm initial, final = 1.59452 9.86816e-09 Force max component initial, final = 1.45225 3.19503e-09 Final line search alpha, max atom move = 1 3.19503e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8397 | 5.8397 | 5.8397 | 0.0 | 83.34 Neigh | 0.25604 | 0.25604 | 0.25604 | 0.0 | 3.65 Comm | 0.32337 | 0.32337 | 0.32337 | 0.0 | 4.61 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.001394 | 0.001394 | 0.001394 | 0.0 | 0.02 Other | | 0.5864 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260642 -455.33436 -455.33436 372.62486 -477.83585 23.192071 1572.5184 -455.33436 0 260700 -455.33912 -455.33912 -42.960855 -76.51314 -48.298767 -4.0706565 -455.33912 0 260800 -455.33923 -455.33923 -0.61494613 2.4726197 -0.65772436 -3.6597337 -455.33923 0 260900 -455.33923 -455.33923 0.42331898 -1.4000202 1.4485337 1.2214434 -455.33923 0 261000 -455.33923 -455.33923 -0.040465551 0.48221699 -0.74283622 0.13922257 -455.33923 0 261100 -455.33923 -455.33923 0.0045401849 -0.0002133433 0.00087062918 0.012963269 -455.33923 0 261200 -455.33923 -455.33923 5.5685201e-05 -5.7439596e-05 -7.9902906e-05 0.0003043981 -455.33923 0 261282 -455.33923 -455.33923 7.6068188e-08 3.7516391e-07 -2.4418707e-07 9.7227723e-08 -455.33923 0 Loop time of 6.45945 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 = -455.334362806 -455.339230723 -455.339230723 Force two-norm initial, final = 1.40755 6.93999e-10 Force max component initial, final = 1.28837 3.07501e-10 Final line search alpha, max atom move = 1 3.07501e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2245 | 5.2245 | 5.2245 | 0.0 | 80.88 Neigh | 0.41468 | 0.41468 | 0.41468 | 0.0 | 6.42 Comm | 0.2517 | 0.2517 | 0.2517 | 0.0 | 3.90 Output | 0.016575 | 0.016575 | 0.016575 | 0.0 | 0.26 Modify | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.02 Other | | 0.5507 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261282 -455.22137 -455.22137 286.95307 -469.38594 30.139147 1300.106 -455.22137 0 261300 -455.22426 -455.22426 24.910316 66.97961 75.961261 -68.209923 -455.22426 0 261400 -455.22466 -455.22466 5.0889193 7.7205686 -1.3210582 8.8672476 -455.22466 0 261500 -455.22467 -455.22467 -0.057417947 -0.16630047 0.3029157 -0.30886907 -455.22467 0 261600 -455.22467 -455.22467 0.090841321 0.11923431 0.031804979 0.12148467 -455.22467 0 261700 -455.22467 -455.22467 -0.010495383 -0.012263932 -0.0088963388 -0.010325879 -455.22467 0 261800 -455.22467 -455.22467 -4.8837149e-06 -3.5325656e-05 2.8326401e-05 -7.6518892e-06 -455.22467 0 261900 -455.22467 -455.22467 1.1765268e-07 -1.8411531e-06 1.8332166e-06 3.6089446e-07 -455.22467 0 261917 -455.22467 -455.22467 2.1552287e-09 -3.2901982e-07 -2.4793608e-07 5.8342159e-07 -455.22467 0 Loop time of 6.31071 on 1 procs for 635 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 = -455.221369588 -455.224667795 -455.224667795 Force two-norm initial, final = 1.18169 1.10905e-09 Force max component initial, final = 1.06547 4.78093e-10 Final line search alpha, max atom move = 1 4.78093e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2059 | 5.2059 | 5.2059 | 0.0 | 82.49 Neigh | 0.28271 | 0.28271 | 0.28271 | 0.0 | 4.48 Comm | 0.21303 | 0.21303 | 0.21303 | 0.0 | 3.38 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.00 Modify | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 0.02 Other | | 0.6075 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24973 ave 24973 max 24973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24973 Ave neighs/atom = 215.284 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261917 -455.13422 -455.13422 261.4034 -336.64064 42.655833 1078.195 -455.13422 0 262000 -455.13629 -455.13629 -24.620625 -3.4441584 -52.83932 -17.578396 -455.13629 0 262100 -455.13635 -455.13635 2.6209762 1.0144546 6.1926121 0.65586186 -455.13635 0 262200 -455.13635 -455.13635 2.6360081 -1.3386902 5.0481352 4.1985793 -455.13635 0 262300 -455.13635 -455.13635 1.0620729 -1.0036965 1.5762017 2.6137134 -455.13635 0 262400 -455.13635 -455.13635 0.31686354 0.58445264 0.62014218 -0.25400421 -455.13635 0 262500 -455.13635 -455.13635 0.01474934 0.019543807 0.027094589 -0.0023903775 -455.13635 0 262600 -455.13635 -455.13635 0.0064907073 0.0072369773 0.018694107 -0.0064589628 -455.13635 0 262700 -455.13635 -455.13635 2.3977834e-07 3.7916538e-07 7.8500932e-08 2.6166869e-07 -455.13635 0 262760 -455.13635 -455.13635 -5.4603682e-07 -1.4253054e-06 -6.7838666e-07 4.6558164e-07 -455.13635 0 Loop time of 8.49397 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 = -455.134215389 -455.136352082 -455.136352082 Force two-norm initial, final = 0.96222 1.35365e-09 Force max component initial, final = 0.883789 1.16872e-09 Final line search alpha, max atom move = 1 1.16872e-09 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7702 | 6.7702 | 6.7702 | 0.0 | 79.71 Neigh | 0.54448 | 0.54448 | 0.54448 | 0.0 | 6.41 Comm | 0.30911 | 0.30911 | 0.30911 | 0.0 | 3.64 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.0016711 | 0.0016711 | 0.0016711 | 0.0 | 0.02 Other | | 0.8682 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24959 ave 24959 max 24959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24959 Ave neighs/atom = 215.164 Neighbor list builds = 109 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262760 -455.07646 -455.07646 194.75556 -208.2794 42.375567 750.17051 -455.07646 0 262800 -455.07756 -455.07756 -28.50064 21.077574 -39.499597 -67.079896 -455.07756 0 262900 -455.07766 -455.07766 -2.8321126 10.265062 -11.758489 -7.0029101 -455.07766 0 263000 -455.07766 -455.07766 0.50540315 2.906028 -2.1920864 0.80226776 -455.07766 0 263100 -455.07767 -455.07767 0.046298242 0.19287181 -1.0910914 1.0371144 -455.07767 0 263200 -455.07767 -455.07767 -0.050442276 -0.13421119 -0.033576897 0.016461259 -455.07767 0 263300 -455.07767 -455.07767 -0.0082631121 -0.013255528 0.0013185482 -0.012852357 -455.07767 0 263400 -455.07767 -455.07767 -0.0018102366 0.0011312182 -0.0011012778 -0.0054606501 -455.07767 0 263500 -455.07767 -455.07767 -0.00010919237 -0.00012028002 -0.00010326698 -0.00010403011 -455.07767 0 263600 -455.07767 -455.07767 -7.7626462e-08 -6.3364342e-08 -8.0292687e-08 -8.9222356e-08 -455.07767 0 263673 -455.07767 -455.07767 -1.68587e-09 2.9050288e-09 -6.5107864e-09 -1.4518523e-09 -455.07767 0 Loop time of 9.03207 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 = -455.076458037 -455.077665852 -455.077665852 Force two-norm initial, final = 0.663481 8.99941e-12 Force max component initial, final = 0.61506 5.33905e-12 Final line search alpha, max atom move = 1 5.33905e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6187 | 7.6187 | 7.6187 | 0.0 | 84.35 Neigh | 0.31072 | 0.31072 | 0.31072 | 0.0 | 3.44 Comm | 0.23362 | 0.23362 | 0.23362 | 0.0 | 2.59 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.00 Modify | 0.022274 | 0.022274 | 0.022274 | 0.0 | 0.25 Other | | 0.8464 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24961 ave 24961 max 24961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24961 Ave neighs/atom = 215.181 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263673 -455.04898 -455.04898 62.542892 -125.35804 -12.088611 325.07533 -455.04898 0 263700 -455.04919 -455.04919 -2.5612385 -16.886084 -5.5579805 14.760349 -455.04919 0 263800 -455.04924 -455.04924 -5.0744772 -4.6034325 -3.318032 -7.3019672 -455.04924 0 263900 -455.04925 -455.04925 -0.46865817 -1.1057342 -0.22743244 -0.072807898 -455.04925 0 264000 -455.04925 -455.04925 -0.35695215 -0.36020874 -0.17246761 -0.53818011 -455.04925 0 264100 -455.04925 -455.04925 0.50431017 0.97973962 0.47757863 0.05561225 -455.04925 0 264200 -455.04925 -455.04925 0.032206243 0.040405225 0.018612937 0.037600568 -455.04925 0 264300 -455.04925 -455.04925 0.005007496 0.0053098731 0.0021192582 0.0075933567 -455.04925 0 Loop time of 6.13176 on 1 procs for 627 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 = -455.048983188 -455.049251265 -455.049251265 Force two-norm initial, final = 0.298698 9.3701e-06 Force max component initial, final = 0.266589 6.22702e-06 Final line search alpha, max atom move = 1 6.22702e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3554 | 5.3554 | 5.3554 | 0.0 | 87.34 Neigh | 0.25382 | 0.25382 | 0.25382 | 0.0 | 4.14 Comm | 0.15479 | 0.15479 | 0.15479 | 0.0 | 2.52 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.0012553 | 0.0012553 | 0.0012553 | 0.0 | 0.02 Other | | 0.3663 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264300 -455.04976 -455.04976 -1.0777979 11.217239 -9.2705364 -5.1800966 -455.04976 0 264400 -455.04978 -455.04978 0.80440213 2.7281203 0.33881157 -0.65372552 -455.04978 0 264500 -455.04978 -455.04978 0.033675057 -0.39524919 0.26584902 0.23042534 -455.04978 0 264600 -455.04978 -455.04978 -0.38091025 -0.66944079 -0.12239928 -0.35089067 -455.04978 0 264700 -455.04978 -455.04978 -0.00086790964 0.0088164211 0.012917901 -0.024338051 -455.04978 0 264800 -455.04978 -455.04978 -7.318356e-08 -8.4285185e-07 1.0972543e-06 -4.7395314e-07 -455.04978 0 264900 -455.04978 -455.04978 1.0900547e-08 -1.7317508e-09 1.4593823e-08 1.983957e-08 -455.04978 0 264920 -455.04978 -455.04978 -1.7225501e-10 -1.6716984e-09 -1.6037969e-09 2.7587303e-09 -455.04978 0 Loop time of 5.83387 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 = -455.049764217 -455.049780189 -455.049780189 Force two-norm initial, final = 0.0263747 4.02375e-12 Force max component initial, final = 0.00919989 2.26259e-12 Final line search alpha, max atom move = 1 2.26259e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9985 | 4.9985 | 4.9985 | 0.0 | 85.68 Neigh | 0.025307 | 0.025307 | 0.025307 | 0.0 | 0.43 Comm | 0.20019 | 0.20019 | 0.20019 | 0.0 | 3.43 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0011783 | 0.0011783 | 0.0011783 | 0.0 | 0.02 Other | | 0.6085 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24989 ave 24989 max 24989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24989 Ave neighs/atom = 215.422 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264920 -455.07875 -455.07875 -63.039424 145.14192 -6.3845051 -327.87568 -455.07875 0 265000 -455.07898 -455.07898 -8.9769169 -4.5773918 -2.888813 -19.464546 -455.07898 0 265100 -455.07898 -455.07898 -1.4889497 -4.2453291 -1.7145819 1.4930619 -455.07898 0 265200 -455.07898 -455.07898 -0.29819735 0.0097416812 -0.18878196 -0.71555177 -455.07898 0 265300 -455.07898 -455.07898 0.15558255 0.22574901 0.29518666 -0.054188014 -455.07898 0 265388 -455.07898 -455.07898 0.020211416 0.026255693 0.01740976 0.016968796 -455.07898 0 Loop time of 4.50375 on 1 procs for 468 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.078747473 -455.078979207 -455.078979207 Force two-norm initial, final = 0.30671 2.96864e-05 Force max component initial, final = 0.268909 2.15318e-05 Final line search alpha, max atom move = 1 2.15318e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0344 | 4.0344 | 4.0344 | 0.0 | 89.58 Neigh | 0.08132 | 0.08132 | 0.08132 | 0.0 | 1.81 Comm | 0.046732 | 0.046732 | 0.046732 | 0.0 | 1.04 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.02127 | 0.02127 | 0.02127 | 0.0 | 0.47 Other | | 0.3198 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24989 ave 24989 max 24989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24989 Ave neighs/atom = 215.422 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265388 -455.13546 -455.13546 -122.70102 273.05924 -2.3177658 -638.84453 -455.13546 0 265400 -455.13613 -455.13613 -24.431513 -63.583603 -52.81799 43.107054 -455.13613 0 265500 -455.1363 -455.1363 -4.5567685 -4.8227169 -3.4872565 -5.3603319 -455.1363 0 265600 -455.13631 -455.13631 -3.4323993 -0.92557876 -4.268427 -5.1031922 -455.13631 0 265700 -455.13631 -455.13631 -2.5711788 -3.2564282 -3.4900263 -0.96708206 -455.13631 0 265800 -455.13631 -455.13631 -0.42166501 -1.0749056 0.35730143 -0.54739089 -455.13631 0 265900 -455.13631 -455.13631 0.0025910495 0.010663858 0.006938164 -0.0098288737 -455.13631 0 266000 -455.13631 -455.13631 0.00096682302 0.019304088 0.005449949 -0.021853568 -455.13631 0 266100 -455.13631 -455.13631 0.0026200486 0.0027591007 0.0027285561 0.0023724889 -455.13631 0 266200 -455.13631 -455.13631 -3.8032612e-08 -9.1446225e-08 -1.8666605e-08 -3.9850051e-09 -455.13631 0 266201 -455.13631 -455.13631 2.9183844e-06 4.8792154e-06 2.0726909e-06 1.8032468e-06 -455.13631 0 Loop time of 7.89152 on 1 procs for 813 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.135463128 -455.136309658 -455.136309658 Force two-norm initial, final = 0.593331 4.62012e-09 Force max component initial, final = 0.523925 4.00081e-09 Final line search alpha, max atom move = 1 4.00081e-09 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5726 | 6.5726 | 6.5726 | 0.0 | 83.29 Neigh | 0.30489 | 0.30489 | 0.30489 | 0.0 | 3.86 Comm | 0.28359 | 0.28359 | 0.28359 | 0.0 | 3.59 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.0016289 | 0.0016289 | 0.0016289 | 0.0 | 0.02 Other | | 0.7285 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24989 ave 24989 max 24989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24989 Ave neighs/atom = 215.422 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266201 -455.21958 -455.21958 -307.19448 281.48283 -0.30348155 -1202.7628 -455.21958 0 266300 -455.22201 -455.22201 -3.2472363 9.6948876 -1.7562929 -17.680304 -455.22201 0 266400 -455.22206 -455.22206 -0.41921047 0.0062465468 0.66806899 -1.931947 -455.22206 0 266500 -455.22206 -455.22206 -0.96311767 6.5865646 -12.674959 3.1990412 -455.22206 0 266600 -455.22206 -455.22206 0.059775153 0.019217001 0.13218437 0.027924087 -455.22206 0 266700 -455.22206 -455.22206 0.00029184219 0.00033500029 0.00044938307 9.1143199e-05 -455.22206 0 266800 -455.22206 -455.22206 1.4139361e-06 6.148122e-06 -1.7781902e-06 -1.2812368e-07 -455.22206 0 266801 -455.22206 -455.22206 -9.2402392e-06 -1.2092214e-05 -3.2749873e-05 1.712137e-05 -455.22206 0 Loop time of 6.12914 on 1 procs for 600 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 = -455.219583879 -455.222064727 -455.222064727 Force two-norm initial, final = 1.045 3.20246e-08 Force max component initial, final = 0.986305 2.68504e-08 Final line search alpha, max atom move = 1 2.68504e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7568 | 4.7568 | 4.7568 | 0.0 | 77.61 Neigh | 0.51908 | 0.51908 | 0.51908 | 0.0 | 8.47 Comm | 0.25452 | 0.25452 | 0.25452 | 0.0 | 4.15 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0011938 | 0.0011938 | 0.0011938 | 0.0 | 0.02 Other | | 0.5973 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266801 -455.33208 -455.33208 -302.79897 386.40009 9.8503394 -1304.6473 -455.33208 0 266900 -455.33584 -455.33584 -20.0548 7.7869999 4.8253998 -72.776801 -455.33584 0 267000 -455.33587 -455.33587 -2.8397997 -3.8281234 -3.0659794 -1.6252964 -455.33587 0 267100 -455.33588 -455.33588 -1.2656395 -1.8683313 -1.5281098 -0.40047735 -455.33588 0 267200 -455.33588 -455.33588 0.062246944 -0.90592912 0.17748247 0.91518748 -455.33588 0 267300 -455.33588 -455.33588 -0.018889917 -0.017479709 -0.022105397 -0.017084646 -455.33588 0 267333 -455.33588 -455.33588 0.00043951728 0.0067998537 0.0018472088 -0.0073285107 -455.33588 0 Loop time of 5.45534 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 = -455.332082832 -455.335876019 -455.335876019 Force two-norm initial, final = 1.1602 1.85576e-05 Force max component initial, final = 1.0696 6.00854e-06 Final line search alpha, max atom move = 1 6.00854e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1783 | 4.1783 | 4.1783 | 0.0 | 76.59 Neigh | 0.40764 | 0.40764 | 0.40764 | 0.0 | 7.47 Comm | 0.11551 | 0.11551 | 0.11551 | 0.0 | 2.12 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.02 Other | | 0.7527 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267333 -455.47191 -455.47191 -423.86423 352.32985 -40.977254 -1582.9453 -455.47191 0 267400 -455.4767 -455.4767 -32.96152 44.658607 -62.226858 -81.316309 -455.4767 0 267500 -455.47692 -455.47692 -5.7413327 -23.306609 -13.69394 19.776551 -455.47692 0 267600 -455.47693 -455.47693 0.59436973 -0.082477727 0.67528081 1.1903061 -455.47693 0 267700 -455.47693 -455.47693 -0.40908823 -0.66206814 -0.18095726 -0.38423928 -455.47693 0 267782 -455.47693 -455.47693 -0.017746952 -0.098976554 0.10451927 -0.058783568 -455.47693 0 Loop time of 4.81419 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 = -455.471911627 -455.476929405 -455.476929405 Force two-norm initial, final = 1.38569 0.00013168 Force max component initial, final = 1.29736 8.56426e-05 Final line search alpha, max atom move = 1 8.56426e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5927 | 3.5927 | 3.5927 | 0.0 | 74.63 Neigh | 0.55151 | 0.55151 | 0.55151 | 0.0 | 11.46 Comm | 0.20691 | 0.20691 | 0.20691 | 0.0 | 4.30 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.02 Other | | 0.462 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 108 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267782 -455.63475 -455.63475 -439.90494 424.89515 25.075986 -1769.686 -455.63475 0 267800 -455.64008 -455.64008 51.637466 109.41756 -55.528347 101.02319 -455.64008 0 267900 -455.64114 -455.64114 -8.2197293 23.157294 -67.729924 19.913442 -455.64114 0 268000 -455.64116 -455.64116 0.65633411 -3.1817485 1.8783096 3.2724412 -455.64116 0 268100 -455.64116 -455.64116 -0.63099344 -2.7429171 -1.2623763 2.112313 -455.64116 0 268200 -455.64116 -455.64116 -0.094561919 -0.031080969 -0.19024035 -0.062364435 -455.64116 0 268300 -455.64116 -455.64116 -0.00057262596 0.0051396167 -4.5442078e-05 -0.0068120525 -455.64116 0 268400 -455.64116 -455.64116 5.6853163e-05 2.7223354e-05 8.6101029e-05 5.7235107e-05 -455.64116 0 268500 -455.64116 -455.64116 1.0301437e-07 1.0606245e-06 -2.2908756e-06 1.5392942e-06 -455.64116 0 268516 -455.64116 -455.64116 3.4389758e-08 5.0111485e-08 2.4216314e-08 2.8841474e-08 -455.64116 0 Loop time of 7.32875 on 1 procs for 734 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.634750347 -455.641157193 -455.641157193 Force two-norm initial, final = 1.55503 1.09782e-09 Force max component initial, final = 1.44998 2.36448e-10 Final line search alpha, max atom move = 1 2.36448e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8024 | 5.8024 | 5.8024 | 0.0 | 79.17 Neigh | 0.42127 | 0.42127 | 0.42127 | 0.0 | 5.75 Comm | 0.35023 | 0.35023 | 0.35023 | 0.0 | 4.78 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.0014238 | 0.0014238 | 0.0014238 | 0.0 | 0.02 Other | | 0.7531 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268516 -455.81439 -455.81439 -471.14524 452.47334 -25.297168 -1840.6119 -455.81439 0 268600 -455.82169 -455.82169 -26.680956 51.426013 6.3631852 -137.83207 -455.82169 0 268700 -455.82185 -455.82185 -0.041389152 -0.25704715 9.966498 -9.8336183 -455.82185 0 268800 -455.82186 -455.82186 1.6666956 3.6887515 1.9808728 -0.66953764 -455.82186 0 268900 -455.82186 -455.82186 0.83391841 -1.2574844 1.8208288 1.9384109 -455.82186 0 269000 -455.82186 -455.82186 -0.064913725 -0.099674903 -0.023864733 -0.071201538 -455.82186 0 269076 -455.82186 -455.82186 0.0071527286 0.040281855 -1.5049319e-05 -0.01880862 -455.82186 0 Loop time of 5.845 on 1 procs for 560 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 = -455.814388007 -455.821857828 -455.821857828 Force two-norm initial, final = 1.62486 4.92211e-05 Force max component initial, final = 1.50761 3.29762e-05 Final line search alpha, max atom move = 1 3.29762e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6659 | 4.6659 | 4.6659 | 0.0 | 79.83 Neigh | 0.47926 | 0.47926 | 0.47926 | 0.0 | 8.20 Comm | 0.2899 | 0.2899 | 0.2899 | 0.0 | 4.96 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.02 Other | | 0.4087 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 100 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269076 -456.00355 -456.00355 -391.81186 586.61139 99.189531 -1861.2365 -456.00355 0 269100 -456.01019 -456.01019 62.965239 -201.62396 212.83099 177.68869 -456.01019 0 269200 -456.01129 -456.01129 36.275752 5.4756328 26.149804 77.201821 -456.01129 0 269300 -456.01138 -456.01138 4.8541331 -0.57901592 12.820175 2.3212401 -456.01138 0 269400 -456.01138 -456.01138 -4.1147094 -5.8054528 0.87377385 -7.4124491 -456.01138 0 269500 -456.01138 -456.01138 -0.20824827 -0.16217206 0.33856966 -0.80114242 -456.01138 0 269600 -456.01138 -456.01138 -0.038968703 -0.070859782 -0.07807913 0.032032803 -456.01138 0 269700 -456.01138 -456.01138 0.0008153742 0.0072913349 0.0064403514 -0.011285564 -456.01138 0 269778 -456.01138 -456.01138 0.00015853335 -3.1474242e-05 0.00029556146 0.00021151283 -456.01138 0 Loop time of 7.30791 on 1 procs for 702 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.003553316 -456.01138207 -456.01138207 Force two-norm initial, final = 1.67318 5.28458e-07 Force max component initial, final = 1.52397 2.41951e-07 Final line search alpha, max atom move = 1 2.41951e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7735 | 5.7735 | 5.7735 | 0.0 | 79.00 Neigh | 0.65106 | 0.65106 | 0.65106 | 0.0 | 8.91 Comm | 0.30371 | 0.30371 | 0.30371 | 0.0 | 4.16 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0014157 | 0.0014157 | 0.0014157 | 0.0 | 0.02 Other | | 0.5779 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 130 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269778 -456.19116 -456.19116 -382.92861 521.71837 149.14769 -1819.6519 -456.19116 0 269800 -456.19766 -456.19766 -141.99118 76.519757 -273.98393 -228.50936 -456.19766 0 269900 -456.1988 -456.1988 -13.163274 -55.159914 -70.384213 86.054305 -456.1988 0 270000 -456.19886 -456.19886 1.2528053 0.97200381 2.4018978 0.38451438 -456.19886 0 270100 -456.19887 -456.19887 0.41846908 -0.74399683 0.72435777 1.2750463 -456.19887 0 270200 -456.19887 -456.19887 -0.44486276 -0.82355967 -0.080408298 -0.4306203 -456.19887 0 270300 -456.19887 -456.19887 -0.0071999871 0.010254695 -0.0099671826 -0.021887473 -456.19887 0 270400 -456.19887 -456.19887 0.00090807072 -0.010142064 0.01156082 0.0013054567 -456.19887 0 270500 -456.19887 -456.19887 -7.7851459e-07 2.5817108e-05 -1.1461187e-05 -1.6691465e-05 -456.19887 0 270600 -456.19887 -456.19887 -1.4191115e-08 -9.7491811e-09 -1.2118254e-08 -2.0705911e-08 -456.19887 0 270649 -456.19887 -456.19887 4.3608016e-09 3.0288171e-08 -1.7430182e-08 2.2441575e-10 -456.19887 0 Loop time of 8.75732 on 1 procs for 871 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 = -456.191164852 -456.198865871 -456.198865871 Force two-norm initial, final = 1.62797 3.29417e-11 Force max component initial, final = 1.48951 2.47804e-11 Final line search alpha, max atom move = 1 2.47804e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2016 | 7.2016 | 7.2016 | 0.0 | 82.23 Neigh | 0.48036 | 0.48036 | 0.48036 | 0.0 | 5.49 Comm | 0.20838 | 0.20838 | 0.20838 | 0.0 | 2.38 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0017085 | 0.0017085 | 0.0017085 | 0.0 | 0.02 Other | | 0.865 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25069 ave 25069 max 25069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25069 Ave neighs/atom = 216.112 Neighbor list builds = 104 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270649 -456.36658 -456.36658 -352.75558 408.87283 210.53911 -1677.6787 -456.36658 0 270700 -456.373 -456.373 7.1647686 62.534737 -33.721408 -7.3190233 -456.373 0 270800 -456.3733 -456.3733 -0.48320142 -3.1422669 -0.97308717 2.6657498 -456.3733 0 270900 -456.37331 -456.37331 0.73100212 -0.62206499 1.1551734 1.659898 -456.37331 0 271000 -456.37331 -456.37331 -0.24406124 -0.40299581 -0.2089374 -0.1202505 -456.37331 0 271100 -456.37331 -456.37331 0.10850629 0.19127034 -0.066825207 0.20107372 -456.37331 0 271200 -456.37331 -456.37331 0.021688732 0.0054663757 0.067200998 -0.0076011767 -456.37331 0 271300 -456.37331 -456.37331 0.019942092 0.048894477 0.0027921424 0.0081396576 -456.37331 0 271400 -456.37331 -456.37331 0.0029468368 -0.00033338632 0.0057495071 0.0034243896 -456.37331 0 271431 -456.37331 -456.37331 -0.00015040949 -8.4482572e-05 -0.0002138102 -0.0001529357 -456.37331 0 Loop time of 7.81053 on 1 procs for 782 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.366580071 -456.373306407 -456.373306407 Force two-norm initial, final = 1.49349 2.53036e-07 Force max component initial, final = 1.37293 1.7493e-07 Final line search alpha, max atom move = 1 1.7493e-07 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4728 | 6.4728 | 6.4728 | 0.0 | 82.87 Neigh | 0.46633 | 0.46633 | 0.46633 | 0.0 | 5.97 Comm | 0.34123 | 0.34123 | 0.34123 | 0.0 | 4.37 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0015156 | 0.0015156 | 0.0015156 | 0.0 | 0.02 Other | | 0.5283 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271431 -456.51789 -456.51789 -300.14511 250.07344 281.87353 -1432.3823 -456.51789 0 271500 -456.52277 -456.52277 18.796423 20.955671 17.698653 17.734943 -456.52277 0 271600 -456.52291 -456.52291 5.2618021 5.6283637 18.552682 -8.3956395 -456.52291 0 271700 -456.52292 -456.52292 0.90585172 1.8103232 1.2769253 -0.36969328 -456.52292 0 271800 -456.52292 -456.52292 0.053834019 0.81332481 1.1710767 -1.8228995 -456.52292 0 271900 -456.52292 -456.52292 -0.093673595 -0.29338959 -0.069886875 0.082255677 -456.52292 0 271981 -456.52292 -456.52292 0.0055072275 0.0082921539 0.0048780194 0.0033515093 -456.52292 0 Loop time of 5.61345 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 = -456.517890169 -456.522916068 -456.522916068 Force two-norm initial, final = 1.2731 9.59783e-06 Force max component initial, final = 1.17191 6.78198e-06 Final line search alpha, max atom move = 1 6.78198e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5576 | 4.5576 | 4.5576 | 0.0 | 81.19 Neigh | 0.37232 | 0.37232 | 0.37232 | 0.0 | 6.63 Comm | 0.18984 | 0.18984 | 0.18984 | 0.0 | 3.38 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 0.02 Other | | 0.4925 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271981 -456.63583 -456.63583 -170.37389 264.98569 305.5096 -1081.617 -456.63583 0 272000 -456.63832 -456.63832 16.014805 171.99531 8.454132 -132.40503 -456.63832 0 272100 -456.63875 -456.63875 -3.9596667 -2.1233737 -12.456559 2.7009327 -456.63875 0 272200 -456.63876 -456.63876 -2.2964429 -0.13096723 -4.9227677 -1.8355939 -456.63876 0 272300 -456.63876 -456.63876 -3.2882766 0.0055538813 -3.5281151 -6.3422687 -456.63876 0 272400 -456.63876 -456.63876 1.0238819 1.1523334 1.0288865 0.89042571 -456.63876 0 272500 -456.63876 -456.63876 0.21343735 0.50871055 0.10830964 0.02329186 -456.63876 0 272600 -456.63876 -456.63876 0.1968035 0.22047181 0.14676895 0.22316974 -456.63876 0 272700 -456.63876 -456.63876 0.0022869587 -0.020645191 -0.073768 0.10127407 -456.63876 0 272800 -456.63876 -456.63876 -2.907579e-06 -8.4808425e-07 -2.5826934e-06 -5.2919592e-06 -456.63876 0 272898 -456.63876 -456.63876 -2.0921148e-09 1.627181e-08 -3.8305117e-08 1.5756962e-08 -456.63876 0 Loop time of 9.02123 on 1 procs for 917 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.635825177 -456.638758423 -456.638758423 Force two-norm initial, final = 0.990283 7.5265e-11 Force max component initial, final = 0.88476 3.1328e-11 Final line search alpha, max atom move = 1 3.1328e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.537 | 7.537 | 7.537 | 0.0 | 83.55 Neigh | 0.33663 | 0.33663 | 0.33663 | 0.0 | 3.73 Comm | 0.24149 | 0.24149 | 0.24149 | 0.0 | 2.68 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.00 Modify | 0.022238 | 0.022238 | 0.022238 | 0.0 | 0.25 Other | | 0.8836 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272898 -456.71234 -456.71234 -153.42004 -94.185552 337.35909 -703.43365 -456.71234 0 272900 -456.71245 -456.71245 -164.43555 -173.71459 -278.63089 -40.961167 -456.71245 0 273000 -456.7136 -456.7136 1.7759917 -4.3082482 11.953262 -2.3170391 -456.7136 0 273100 -456.71361 -456.71361 1.2045022 0.95164339 1.9957098 0.66615359 -456.71361 0 273200 -456.71361 -456.71361 0.039428087 0.091164859 0.003155243 0.02396416 -456.71361 0 273300 -456.71361 -456.71361 -0.0011064124 -9.1631269e-05 -0.00011861361 -0.0031089923 -456.71361 0 273344 -456.71361 -456.71361 -1.1753815e-05 -0.00052729223 0.00034974081 0.00014228997 -456.71361 0 Loop time of 4.50182 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 = -456.712342595 -456.713610865 -456.713610865 Force two-norm initial, final = 0.671746 5.38103e-07 Force max component initial, final = 0.575343 4.31243e-07 Final line search alpha, max atom move = 1 4.31243e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3036 | 3.3036 | 3.3036 | 0.0 | 73.38 Neigh | 0.34521 | 0.34521 | 0.34521 | 0.0 | 7.67 Comm | 0.21164 | 0.21164 | 0.21164 | 0.0 | 4.70 Output | 0.020571 | 0.020571 | 0.020571 | 0.0 | 0.46 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.02 Other | | 0.6199 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273344 -456.74235 -456.74235 2.4157292 -288.09744 492.50404 -197.15941 -456.74235 0 273400 -456.74259 -456.74259 -2.859996 -8.8962646 11.297762 -10.981485 -456.74259 0 273500 -456.74259 -456.74259 3.3743552 8.1143728 -0.021234608 2.0299272 -456.74259 0 273600 -456.7426 -456.7426 1.6795367 -1.0163731 4.7483308 1.3066524 -456.7426 0 273700 -456.7426 -456.7426 -0.61375658 2.4464338 -3.7923861 -0.49531744 -456.7426 0 273800 -456.7426 -456.7426 -0.045686074 -0.14950713 0.07278551 -0.0603366 -456.7426 0 273900 -456.7426 -456.7426 -0.00033982325 -0.00044693525 -0.00025905831 -0.0003134762 -456.7426 0 274000 -456.7426 -456.7426 -5.7309836e-06 1.8741557e-05 -3.3571741e-05 -2.3627665e-06 -456.7426 0 274100 -456.7426 -456.7426 5.670875e-07 7.3245578e-07 -3.4126448e-08 1.0029332e-06 -456.7426 0 274163 -456.7426 -456.7426 -5.3362039e-09 7.4341449e-09 -2.995705e-09 -2.0447052e-08 -456.7426 0 Loop time of 7.86527 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 = -456.742349915 -456.742598709 -456.742598709 Force two-norm initial, final = 0.49999 2.93023e-11 Force max component initial, final = 0.402785 1.67232e-11 Final line search alpha, max atom move = 1 1.67232e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5661 | 6.5661 | 6.5661 | 0.0 | 83.48 Neigh | 0.13027 | 0.13027 | 0.13027 | 0.0 | 1.66 Comm | 0.32326 | 0.32326 | 0.32326 | 0.0 | 4.11 Output | 0.016669 | 0.016669 | 0.016669 | 0.0 | 0.21 Modify | 0.0015984 | 0.0015984 | 0.0015984 | 0.0 | 0.02 Other | | 0.8274 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 39 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274163 -456.7282 -456.7282 -3.9406517 -558.31971 420.45414 126.04361 -456.7282 0 274200 -456.72833 -456.72833 -1.4673522 0.36567812 -6.890072 2.1223373 -456.72833 0 274300 -456.72834 -456.72834 -0.1870887 0.039129419 -0.50700436 -0.093391157 -456.72834 0 274400 -456.72834 -456.72834 -0.16726855 0.12735493 -0.26235952 -0.36680105 -456.72834 0 274500 -456.72834 -456.72834 -0.48642678 -0.54099237 -0.3697378 -0.54855018 -456.72834 0 274600 -456.72834 -456.72834 0.032654361 -0.23090694 0.040919173 0.28795085 -456.72834 0 274700 -456.72834 -456.72834 -0.041927603 -0.015016782 -0.24920935 0.13844332 -456.72834 0 274800 -456.72834 -456.72834 -0.035681817 -0.078127055 -0.035499304 0.0065809084 -456.72834 0 274900 -456.72834 -456.72834 -0.011372481 -0.01294532 -0.0092706573 -0.011901466 -456.72834 0 274995 -456.72834 -456.72834 6.46956e-05 1.8729418e-05 6.7008274e-05 0.00010834911 -456.72834 0 Loop time of 7.87015 on 1 procs for 832 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 = -456.728199669 -456.728337242 -456.728337242 Force two-norm initial, final = 0.582359 1.0874e-07 Force max component initial, final = 0.456611 8.86076e-08 Final line search alpha, max atom move = 1 8.86076e-08 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6879 | 6.6879 | 6.6879 | 0.0 | 84.98 Neigh | 0.032086 | 0.032086 | 0.032086 | 0.0 | 0.41 Comm | 0.23298 | 0.23298 | 0.23298 | 0.0 | 2.96 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.022026 | 0.022026 | 0.022026 | 0.0 | 0.28 Other | | 0.8948 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274995 -456.68053 -456.68053 -2.5540898 -793.17177 394.83876 390.67074 -456.68053 0 275000 -456.68101 -456.68101 -1.1777777 11.102245 2.9522312 -17.58781 -456.68101 0 275100 -456.68117 -456.68117 2.0199397 -0.037683043 -0.040983176 6.1384854 -456.68117 0 275200 -456.68117 -456.68117 3.4385825 1.9022172 4.0861747 4.3273556 -456.68117 0 275300 -456.68117 -456.68117 -0.097034668 -0.24964846 -0.099248981 0.057793432 -456.68117 0 275387 -456.68117 -456.68117 0.00042262705 0.0004244506 0.0003952494 0.00044818115 -456.68117 0 Loop time of 3.86192 on 1 procs for 392 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.680532585 -456.681171231 -456.681171231 Force two-norm initial, final = 0.802778 3.56028e-06 Force max component initial, final = 0.64868 7.06012e-07 Final line search alpha, max atom move = 1 7.06012e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3142 | 3.3142 | 3.3142 | 0.0 | 85.82 Neigh | 0.1694 | 0.1694 | 0.1694 | 0.0 | 4.39 Comm | 0.10478 | 0.10478 | 0.10478 | 0.0 | 2.71 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.017146 | 0.017146 | 0.017146 | 0.0 | 0.44 Other | | 0.2562 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 32 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275387 -456.6062 -456.6062 186.33526 8.1822612 -176.57229 727.3958 -456.6062 0 275400 -456.60728 -456.60728 26.473644 30.368635 14.788642 34.263656 -456.60728 0 275500 -456.60746 -456.60746 3.1558588 -10.630967 -4.6227528 24.721297 -456.60746 0 275600 -456.60746 -456.60746 -0.17511328 0.11230762 -0.46582358 -0.17182387 -456.60746 0 275700 -456.60746 -456.60746 -0.0213742 -0.038938414 0.082360767 -0.10754495 -456.60746 0 275800 -456.60746 -456.60746 -0.014164739 -0.025023801 -0.002855234 -0.014615182 -456.60746 0 275900 -456.60746 -456.60746 -1.5321254e-05 -1.4728735e-05 -1.3873771e-05 -1.7361257e-05 -456.60746 0 276000 -456.60746 -456.60746 4.3279205e-08 5.7899432e-08 -1.8201786e-08 9.0139968e-08 -456.60746 0 276100 -456.60746 -456.60746 -2.144173e-08 -1.5189745e-08 -4.8698054e-08 -4.3739155e-10 -456.60746 0 276200 -456.60746 -456.60746 5.7051962e-09 -1.176456e-09 1.2019779e-08 6.2722651e-09 -456.60746 0 276206 -456.60746 -456.60746 1.1807873e-09 9.857027e-10 1.4292178e-09 1.1274415e-09 -456.60746 0 Loop time of 8.09394 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 = -456.606195015 -456.607464189 -456.607464189 Force two-norm initial, final = 0.644406 4.31577e-12 Force max component initial, final = 0.594887 1.26356e-12 Final line search alpha, max atom move = 1 1.26356e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4451 | 6.4451 | 6.4451 | 0.0 | 79.63 Neigh | 0.4614 | 0.4614 | 0.4614 | 0.0 | 5.70 Comm | 0.28518 | 0.28518 | 0.28518 | 0.0 | 3.52 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0015643 | 0.0015643 | 0.0015643 | 0.0 | 0.02 Other | | 0.9004 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276206 -456.52026 -456.52026 142.38106 -829.67889 402.12645 854.69561 -456.52026 0 276300 -456.52214 -456.52214 -2.8815374 -9.601118 -8.0719122 9.028418 -456.52214 0 276400 -456.52215 -456.52215 -0.53383848 -0.70967171 -2.85076 1.9589162 -456.52215 0 276500 -456.52215 -456.52215 -0.25907342 0.59443576 0.097616041 -1.4692721 -456.52215 0 276600 -456.52215 -456.52215 0.082588047 0.41567388 -0.20536361 0.037453871 -456.52215 0 276700 -456.52215 -456.52215 0.044141416 -0.010300079 -0.16069383 0.30341816 -456.52215 0 276800 -456.52215 -456.52215 0.0038728222 0.00025690127 0.0014788495 0.0098827159 -456.52215 0 276900 -456.52215 -456.52215 0.0022110078 0.0059822357 0.011504554 -0.010853767 -456.52215 0 277000 -456.52215 -456.52215 -3.1828983e-05 -3.1024329e-05 -3.1081307e-05 -3.3381312e-05 -456.52215 0 277005 -456.52215 -456.52215 -2.2566119e-06 -6.0275653e-06 -6.2533874e-06 5.5111169e-06 -456.52215 0 Loop time of 7.75753 on 1 procs for 799 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.520262261 -456.522152488 -456.522152488 Force two-norm initial, final = 1.0557 8.54466e-09 Force max component initial, final = 0.699073 5.11427e-09 Final line search alpha, max atom move = 1 5.11427e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5287 | 6.5287 | 6.5287 | 0.0 | 84.16 Neigh | 0.24234 | 0.24234 | 0.24234 | 0.0 | 3.12 Comm | 0.35211 | 0.35211 | 0.35211 | 0.0 | 4.54 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.0015626 | 0.0015626 | 0.0015626 | 0.0 | 0.02 Other | | 0.6325 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277005 -456.42106 -456.42106 206.28437 -820.3773 444.05652 995.1739 -456.42106 0 277100 -456.42348 -456.42348 -16.464689 -25.668331 2.6945438 -26.42028 -456.42348 0 277200 -456.42349 -456.42349 -1.446742 -2.3888129 -1.068331 -0.88308196 -456.42349 0 277300 -456.42349 -456.42349 0.61647081 0.89121851 0.92222248 0.035971452 -456.42349 0 277400 -456.42349 -456.42349 -0.026927495 0.10280797 -0.10818294 -0.075407513 -456.42349 0 277477 -456.42349 -456.42349 0.00099654468 0.00081015249 0.0031590954 -0.00097961388 -456.42349 0 Loop time of 4.74841 on 1 procs for 472 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 = -456.421060106 -456.423488269 -456.423488269 Force two-norm initial, final = 1.14901 2.83883e-06 Force max component initial, final = 0.814045 2.58395e-06 Final line search alpha, max atom move = 1 2.58395e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.062 | 4.062 | 4.062 | 0.0 | 85.54 Neigh | 0.20384 | 0.20384 | 0.20384 | 0.0 | 4.29 Comm | 0.20452 | 0.20452 | 0.20452 | 0.0 | 4.31 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.02 Other | | 0.2769 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277477 -456.31951 -456.31951 216.13102 -774.1425 401.82238 1020.7132 -456.31951 0 277500 -456.32172 -456.32172 5.2594999 -3.2886717 -1.8447926 20.911964 -456.32172 0 277600 -456.32197 -456.32197 3.8728854 5.1511672 10.014159 -3.5466703 -456.32197 0 277700 -456.32197 -456.32197 -0.60817055 -0.88755119 0.044121291 -0.98108175 -456.32197 0 277800 -456.32197 -456.32197 0.077217648 0.12911625 -0.063671022 0.16620772 -456.32197 0 277900 -456.32197 -456.32197 -0.00049298339 -0.004787506 -0.006283434 0.0095919899 -456.32197 0 278000 -456.32197 -456.32197 -7.1675288e-05 -0.00015777831 0.00032852075 -0.0003857683 -456.32197 0 278100 -456.32197 -456.32197 1.9088428e-06 4.3558105e-06 2.6769422e-07 1.1030238e-06 -456.32197 0 278200 -456.32197 -456.32197 -8.4344523e-08 -1.0698678e-07 -5.3209948e-08 -9.283684e-08 -456.32197 0 278300 -456.32197 -456.32197 -3.5005678e-08 -4.2113305e-08 -5.2082499e-08 -1.082123e-08 -456.32197 0 278400 -456.32197 -456.32197 4.0612621e-09 1.2872349e-09 2.6440194e-09 8.2525322e-09 -456.32197 0 278410 -456.32197 -456.32197 1.2167422e-08 2.1723333e-08 2.7332185e-09 1.2045715e-08 -456.32197 0 Loop time of 9.14812 on 1 procs for 933 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 = -456.319506759 -456.3219687 -456.3219687 Force two-norm initial, final = 1.13312 2.47774e-11 Force max component initial, final = 0.835041 1.77793e-11 Final line search alpha, max atom move = 1 1.77793e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5746 | 7.5746 | 7.5746 | 0.0 | 82.80 Neigh | 0.50051 | 0.50051 | 0.50051 | 0.0 | 5.47 Comm | 0.25436 | 0.25436 | 0.25436 | 0.0 | 2.78 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.02232 | 0.02232 | 0.02232 | 0.0 | 0.24 Other | | 0.7959 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278410 -456.22544 -456.22544 266.07462 -522.27468 346.01166 974.48688 -456.22544 0 278500 -456.22757 -456.22757 -2.2908633 -1.4940427 -5.6103705 0.23182329 -456.22757 0 278600 -456.22759 -456.22759 0.57208012 0.9587465 0.1700169 0.58747696 -456.22759 0 278700 -456.22759 -456.22759 0.37223927 0.48686324 0.16222755 0.46762701 -456.22759 0 278784 -456.22759 -456.22759 0.0027811836 0.0075305953 -0.05436154 0.055174495 -456.22759 0 Loop time of 3.7936 on 1 procs for 374 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 = -456.225439321 -456.22759076 -456.22759076 Force two-norm initial, final = 0.983732 6.44486e-05 Force max component initial, final = 0.797331 4.5141e-05 Final line search alpha, max atom move = 1 4.5141e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0009 | 3.0009 | 3.0009 | 0.0 | 79.10 Neigh | 0.25834 | 0.25834 | 0.25834 | 0.0 | 6.81 Comm | 0.17832 | 0.17832 | 0.17832 | 0.0 | 4.70 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.021125 | 0.021125 | 0.021125 | 0.0 | 0.56 Other | | 0.3348 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278784 -456.14555 -456.14555 174.61306 -569.92367 278.54774 815.21511 -456.14555 0 278800 -456.14684 -456.14684 -36.788393 222.45007 -138.07617 -194.73908 -456.14684 0 278900 -456.14704 -456.14704 -4.0743866 1.4351999 -3.9389485 -9.7194113 -456.14704 0 279000 -456.14704 -456.14704 -1.5642107 -3.2692007 -1.3596795 -0.063751951 -456.14704 0 279100 -456.14704 -456.14704 -0.4110727 -0.50191792 -0.55666302 -0.17463714 -456.14704 0 279200 -456.14704 -456.14704 0.026687808 0.11840928 0.01749036 -0.055836219 -456.14704 0 279300 -456.14704 -456.14704 0.0086518989 0.035238778 0.04996719 -0.059250271 -456.14704 0 279400 -456.14704 -456.14704 0.0020342532 0.00019015308 0.0063024763 -0.00038986976 -456.14704 0 279500 -456.14704 -456.14704 0.00010135416 0.0001111242 9.2549424e-05 0.00010038885 -456.14704 0 279574 -456.14704 -456.14704 -3.4226079e-07 -4.4908005e-08 -1.2604956e-07 -8.558248e-07 -456.14704 0 Loop time of 7.72546 on 1 procs for 790 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.145547198 -456.147043718 -456.147043718 Force two-norm initial, final = 0.872884 7.15785e-10 Force max component initial, final = 0.667124 7.00295e-10 Final line search alpha, max atom move = 1 7.00295e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3387 | 6.3387 | 6.3387 | 0.0 | 82.05 Neigh | 0.32003 | 0.32003 | 0.32003 | 0.0 | 4.14 Comm | 0.28213 | 0.28213 | 0.28213 | 0.0 | 3.65 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Modify | 0.017874 | 0.017874 | 0.017874 | 0.0 | 0.23 Other | | 0.7663 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279574 -456.08357 -456.08357 138.19858 -416.28216 206.08389 624.794 -456.08357 0 279600 -456.08437 -456.08437 10.560364 12.636361 8.3310984 10.713633 -456.08437 0 279700 -456.08443 -456.08443 -1.8168667 -1.5610647 -2.6606363 -1.2288992 -456.08443 0 279800 -456.08443 -456.08443 -0.081273081 0.5180929 0.63253453 -1.3944467 -456.08443 0 279900 -456.08443 -456.08443 -0.05878984 -0.13609451 0.70465665 -0.74493166 -456.08443 0 280000 -456.08443 -456.08443 -0.026667035 -0.083978394 0.0013468235 0.0026304665 -456.08443 0 280100 -456.08443 -456.08443 -0.00056378156 -0.0021709578 -0.0024177824 0.0028973955 -456.08443 0 280200 -456.08443 -456.08443 0.00045393127 0.003353954 0.0022913614 -0.0042835216 -456.08443 0 280300 -456.08443 -456.08443 -4.5427735e-05 -0.00020821021 0.00014165735 -6.9730342e-05 -456.08443 0 280314 -456.08443 -456.08443 -1.121624e-05 -1.7307107e-05 -1.7947669e-05 1.6060568e-06 -456.08443 0 Loop time of 7.14616 on 1 procs for 740 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 = -456.083565879 -456.084428102 -456.084428102 Force two-norm initial, final = 0.658134 1.33972e-07 Force max component initial, final = 0.511352 2.357e-08 Final line search alpha, max atom move = 1 2.357e-08 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.017 | 6.017 | 6.017 | 0.0 | 84.20 Neigh | 0.22302 | 0.22302 | 0.22302 | 0.0 | 3.12 Comm | 0.25332 | 0.25332 | 0.25332 | 0.0 | 3.54 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.042068 | 0.042068 | 0.042068 | 0.0 | 0.59 Other | | 0.6104 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280314 -456.04366 -456.04366 -35.018756 -349.33202 44.339093 199.93666 -456.04366 0 280400 -456.04392 -456.04392 4.0920483 -3.8313527 14.881445 1.2260526 -456.04392 0 280500 -456.04392 -456.04392 -1.5985876 -2.1111368 -2.2010303 -0.48359571 -456.04392 0 280600 -456.04393 -456.04393 -0.46835909 0.95819029 0.1363685 -2.4996361 -456.04393 0 280700 -456.04393 -456.04393 -0.37694542 -0.24476875 -0.44037647 -0.44569105 -456.04393 0 280800 -456.04393 -456.04393 0.025911857 -0.024929761 0.036995761 0.065669571 -456.04393 0 280900 -456.04393 -456.04393 0.035784307 0.034133135 0.052615778 0.020604008 -456.04393 0 281000 -456.04393 -456.04393 0.004908712 0.0051318298 0.0019601994 0.0076341066 -456.04393 0 281100 -456.04393 -456.04393 6.9479357e-09 1.80066e-07 -1.5003981e-06 1.3411759e-06 -456.04393 0 281200 -456.04393 -456.04393 -2.7047598e-08 -6.3649212e-09 -6.2369568e-08 -1.2408306e-08 -456.04393 0 281222 -456.04393 -456.04393 -4.7802227e-09 7.8357642e-09 4.6046909e-09 -2.6781123e-08 -456.04393 0 Loop time of 8.74655 on 1 procs for 908 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.043662692 -456.04392622 -456.04392622 Force two-norm initial, final = 0.344032 2.43732e-11 Force max component initial, final = 0.285931 2.19191e-11 Final line search alpha, max atom move = 1 2.19191e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.815 | 7.815 | 7.815 | 0.0 | 89.35 Neigh | 0.24239 | 0.24239 | 0.24239 | 0.0 | 2.77 Comm | 0.16442 | 0.16442 | 0.16442 | 0.0 | 1.88 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.00 Modify | 0.0017939 | 0.0017939 | 0.0017939 | 0.0 | 0.02 Other | | 0.5226 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281222 -456.02801 -456.02801 7.2004753 -78.249427 43.123272 56.727581 -456.02801 0 281300 -456.02806 -456.02806 4.5488865 12.356745 3.9593401 -2.6694254 -456.02806 0 281400 -456.02807 -456.02807 -3.0560446 -2.7938694 -3.0490641 -3.3252004 -456.02807 0 281500 -456.02807 -456.02807 -1.7791914 -1.5769012 -1.9202164 -1.8404566 -456.02807 0 281600 -456.02807 -456.02807 0.8826456 0.8906685 -1.1228344 2.8801027 -456.02807 0 281700 -456.02807 -456.02807 0.053192259 0.027180922 0.057242913 0.075152943 -456.02807 0 281800 -456.02807 -456.02807 0.018933109 0.020983542 0.027168881 0.0086469028 -456.02807 0 281900 -456.02807 -456.02807 1.7768978e-05 0.00034410913 0.00042218579 -0.00071298798 -456.02807 0 282000 -456.02807 -456.02807 2.7436286e-08 -5.3349026e-07 1.7747878e-07 4.3832033e-07 -456.02807 0 282100 -456.02807 -456.02807 9.8518937e-09 5.5778204e-09 1.4405083e-08 9.5727775e-09 -456.02807 0 282110 -456.02807 -456.02807 1.4769554e-08 2.386453e-08 1.4324814e-08 6.1193196e-09 -456.02807 0 Loop time of 8.43875 on 1 procs for 888 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 = -456.028013382 -456.028068214 -456.028068214 Force two-norm initial, final = 0.0955748 2.48657e-11 Force max component initial, final = 0.0640469 1.95337e-11 Final line search alpha, max atom move = 1 1.95337e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6156 | 7.6156 | 7.6156 | 0.0 | 90.25 Neigh | 0.073033 | 0.073033 | 0.073033 | 0.0 | 0.87 Comm | 0.20324 | 0.20324 | 0.20324 | 0.0 | 2.41 Output | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.00 Modify | 0.0017879 | 0.0017879 | 0.0017879 | 0.0 | 0.02 Other | | 0.5447 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282110 -456.03633 -456.03633 -74.282906 96.4613 -36.410794 -282.89922 -456.03633 0 282200 -456.03646 -456.03646 6.1517108 4.6771057 -15.42367 29.201697 -456.03646 0 282300 -456.03647 -456.03647 1.9400015 2.2538029 -0.32125006 3.8874517 -456.03647 0 282400 -456.03647 -456.03647 -0.29312266 -0.52644156 -0.80393061 0.45100419 -456.03647 0 282500 -456.03647 -456.03647 -0.045857174 -1.0016615 0.23303593 0.63105408 -456.03647 0 282600 -456.03647 -456.03647 0.074916493 -0.15362536 -0.0009499887 0.37932483 -456.03647 0 282700 -456.03647 -456.03647 -0.15073305 -0.095078592 -0.47029878 0.11317821 -456.03647 0 282800 -456.03647 -456.03647 -0.014423356 0.026608506 -0.023806166 -0.046072409 -456.03647 0 282805 -456.03647 -456.03647 0.021351291 0.030588686 -0.022123452 0.055588638 -456.03647 0 Loop time of 6.85661 on 1 procs for 695 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 = -456.036326321 -456.03646702 -456.03646702 Force two-norm initial, final = 0.250529 5.57329e-05 Force max component initial, final = 0.231554 4.55008e-05 Final line search alpha, max atom move = 1 4.55008e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3992 | 5.3992 | 5.3992 | 0.0 | 78.74 Neigh | 0.24815 | 0.24815 | 0.24815 | 0.0 | 3.62 Comm | 0.25666 | 0.25666 | 0.25666 | 0.0 | 3.74 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.017753 | 0.017753 | 0.017753 | 0.0 | 0.26 Other | | 0.9345 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282805 -456.07077 -456.07077 -68.212089 253.0021 -36.171725 -421.46664 -456.07077 0 282900 -456.07115 -456.07115 -2.8698061 -1.6268795 -3.2722551 -3.7102837 -456.07115 0 283000 -456.07115 -456.07115 -2.5980694 -13.022343 -4.0792472 9.3073821 -456.07115 0 283100 -456.07116 -456.07116 0.5984781 0.98825932 0.30906529 0.4981097 -456.07116 0 283200 -456.07116 -456.07116 0.10145935 0.32679109 -0.41145514 0.3890421 -456.07116 0 283300 -456.07116 -456.07116 -0.010174984 -0.09045405 -0.012166853 0.07209595 -456.07116 0 283400 -456.07116 -456.07116 -0.027586544 -0.099960346 -0.11031804 0.12751876 -456.07116 0 283500 -456.07116 -456.07116 -0.004428964 0.010224332 -0.036757845 0.01324662 -456.07116 0 283600 -456.07116 -456.07116 2.7979173e-05 -7.3460032e-06 6.7843734e-05 2.3439789e-05 -456.07116 0 283700 -456.07116 -456.07116 9.4906937e-08 -2.5542991e-07 4.8880526e-07 5.1345454e-08 -456.07116 0 283736 -456.07116 -456.07116 -1.0526019e-07 -6.3995975e-08 -1.2819429e-08 -2.3896517e-07 -456.07116 0 Loop time of 8.99091 on 1 procs for 931 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.070771956 -456.071155745 -456.071155745 Force two-norm initial, final = 0.416524 2.0338e-10 Force max component initial, final = 0.344949 1.95593e-10 Final line search alpha, max atom move = 1 1.95593e-10 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8266 | 7.8266 | 7.8266 | 0.0 | 87.05 Neigh | 0.16496 | 0.16496 | 0.16496 | 0.0 | 1.83 Comm | 0.29224 | 0.29224 | 0.29224 | 0.0 | 3.25 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.022235 | 0.022235 | 0.022235 | 0.0 | 0.25 Other | | 0.6845 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283736 -456.12926 -456.12926 -246.51542 285.54557 -273.52183 -751.56999 -456.12926 0 283800 -456.13031 -456.13031 29.055811 46.636294 9.9898643 30.541275 -456.13031 0 283900 -456.13035 -456.13035 7.657278 11.316341 5.0640587 6.5914344 -456.13035 0 284000 -456.13035 -456.13035 1.2850036 1.801971 3.9965929 -1.9435532 -456.13035 0 284100 -456.13035 -456.13035 -0.0028648493 -0.065449569 0.032492535 0.024362486 -456.13035 0 284184 -456.13035 -456.13035 0.024758396 0.13852309 -0.078678392 0.01443049 -456.13035 0 Loop time of 4.63908 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 = -456.129261461 -456.130351545 -456.130351545 Force two-norm initial, final = 0.716381 0.000140498 Force max component initial, final = 0.615092 0.000113339 Final line search alpha, max atom move = 1 0.000113339 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6979 | 3.6979 | 3.6979 | 0.0 | 79.71 Neigh | 0.24748 | 0.24748 | 0.24748 | 0.0 | 5.33 Comm | 0.1627 | 0.1627 | 0.1627 | 0.0 | 3.51 Output | 0.01653 | 0.01653 | 0.01653 | 0.0 | 0.36 Modify | 0.021325 | 0.021325 | 0.021325 | 0.0 | 0.46 Other | | 0.4932 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284184 -456.20757 -456.20757 -159.95502 611.71708 -309.28677 -782.29536 -456.20757 0 284200 -456.20883 -456.20883 -97.266857 -5.4453183 -96.081326 -190.27393 -456.20883 0 284300 -456.20905 -456.20905 1.5166439 3.9165956 5.401079 -4.7677429 -456.20905 0 284400 -456.20906 -456.20906 0.79007195 3.3042868 0.62827647 -1.5623474 -456.20906 0 284500 -456.20906 -456.20906 0.16560772 -0.49158197 0.43622875 0.55217639 -456.20906 0 284600 -456.20906 -456.20906 0.15081766 0.50542664 0.68769546 -0.74066913 -456.20906 0 284700 -456.20906 -456.20906 -0.11632611 -0.3812812 -0.29841588 0.33071876 -456.20906 0 284800 -456.20906 -456.20906 0.12379568 0.21490718 0.20108105 -0.044601211 -456.20906 0 284900 -456.20906 -456.20906 -0.020124591 0.1530314 0.1488472 -0.36225237 -456.20906 0 285000 -456.20906 -456.20906 -0.00097663546 -0.00026216778 -0.001147605 -0.0015201336 -456.20906 0 285100 -456.20906 -456.20906 -2.9871712e-06 -5.2079579e-06 -7.4790508e-06 3.725495e-06 -456.20906 0 285200 -456.20906 -456.20906 -2.0132142e-07 -2.5717021e-07 -1.600223e-07 -1.8677175e-07 -456.20906 0 285300 -456.20906 -456.20906 -2.8078452e-08 -2.2376199e-08 -4.2257207e-08 -1.9601951e-08 -456.20906 0 285367 -456.20906 -456.20906 9.4232459e-09 1.2631967e-08 -4.6057511e-09 2.0243521e-08 -456.20906 0 Loop time of 11.5394 on 1 procs for 1183 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 = -456.207572516 -456.209061462 -456.209061462 Force two-norm initial, final = 0.877412 2.18709e-11 Force max component initial, final = 0.64014 1.65664e-11 Final line search alpha, max atom move = 1 1.65664e-11 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8514 | 9.8514 | 9.8514 | 0.0 | 85.37 Neigh | 0.26482 | 0.26482 | 0.26482 | 0.0 | 2.29 Comm | 0.37255 | 0.37255 | 0.37255 | 0.0 | 3.23 Output | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.00 Modify | 0.043226 | 0.043226 | 0.043226 | 0.0 | 0.37 Other | | 1.007 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285367 -456.30092 -456.30092 -190.94853 583.20036 -297.65727 -858.38869 -456.30092 0 285400 -456.30275 -456.30275 -6.3783316 25.82793 -7.0107768 -37.952148 -456.30275 0 285500 -456.30287 -456.30287 1.3738971 -6.9254847 4.2805587 6.7666172 -456.30287 0 285600 -456.30287 -456.30287 2.9293381 1.1721175 11.568391 -3.9524937 -456.30287 0 285700 -456.30287 -456.30287 0.041280247 -0.061636618 0.18735613 -0.0018787732 -456.30287 0 285797 -456.30287 -456.30287 -0.10479944 -0.09853158 -0.12588127 -0.089985462 -456.30287 0 Loop time of 4.46875 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 = -456.30092221 -456.302874768 -456.302874768 Force two-norm initial, final = 0.918198 0.000159976 Force max component initial, final = 0.70233 0.000102995 Final line search alpha, max atom move = 1 0.000102995 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6114 | 3.6114 | 3.6114 | 0.0 | 80.81 Neigh | 0.34239 | 0.34239 | 0.34239 | 0.0 | 7.66 Comm | 0.18669 | 0.18669 | 0.18669 | 0.0 | 4.18 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.021237 | 0.021237 | 0.021237 | 0.0 | 0.48 Other | | 0.3069 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285797 -456.40252 -456.40252 -270.43793 659.59866 -411.01977 -1059.8927 -456.40252 0 285800 -456.40303 -456.40303 50.628264 -387.63597 856.42098 -316.90022 -456.40303 0 285900 -456.40547 -456.40547 25.979612 47.758873 10.353159 19.826805 -456.40547 0 286000 -456.40549 -456.40549 -2.7380557 -9.3008008 2.1322611 -1.0456275 -456.40549 0 286100 -456.4055 -456.4055 -3.1303322 4.9223543 -12.643395 -1.6699561 -456.4055 0 286200 -456.4055 -456.4055 -0.022364986 -0.056629337 -0.012451308 0.0019856864 -456.4055 0 286300 -456.4055 -456.4055 -0.10096518 -0.23750935 -0.16789495 0.10250874 -456.4055 0 286400 -456.4055 -456.4055 -0.010660237 0.0014685816 -0.023646809 -0.0098024829 -456.4055 0 286500 -456.4055 -456.4055 -0.0012525548 -0.00058153927 -0.0026440399 -0.00053208524 -456.4055 0 286538 -456.4055 -456.4055 -3.6212606e-06 7.8631098e-05 0.00032607402 -0.0004155689 -456.4055 0 Loop time of 7.60077 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 = -456.402523393 -456.405500463 -456.405500463 Force two-norm initial, final = 1.10962 4.48001e-07 Force max component initial, final = 0.86709 3.40013e-07 Final line search alpha, max atom move = 1 3.40013e-07 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4015 | 6.4015 | 6.4015 | 0.0 | 84.22 Neigh | 0.4326 | 0.4326 | 0.4326 | 0.0 | 5.69 Comm | 0.29519 | 0.29519 | 0.29519 | 0.0 | 3.88 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0014951 | 0.0014951 | 0.0014951 | 0.0 | 0.02 Other | | 0.4697 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 102 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286538 -456.50439 -456.50439 -267.36733 701.80668 -456.0524 -1047.8563 -456.50439 0 286600 -456.50708 -456.50708 -73.791431 -112.32898 -32.005614 -77.039704 -456.50708 0 286700 -456.50726 -456.50726 1.4988512 7.745987 2.5614588 -5.8108923 -456.50726 0 286800 -456.50728 -456.50728 -4.6405091 -0.72486787 -6.1480864 -7.0485731 -456.50728 0 286900 -456.50728 -456.50728 1.7370118 1.2169911 1.7897304 2.2043139 -456.50728 0 287000 -456.50728 -456.50728 -0.79248088 1.1252118 -2.7820885 -0.72056588 -456.50728 0 287100 -456.50728 -456.50728 -0.12227293 0.044599151 0.1935916 -0.60500953 -456.50728 0 287200 -456.50728 -456.50728 -0.012406976 -0.095218777 0.13158781 -0.073589962 -456.50728 0 287300 -456.50728 -456.50728 -0.040403592 -0.040981592 -0.035891005 -0.04433818 -456.50728 0 287400 -456.50728 -456.50728 -1.678708e-05 0.00034285007 -0.00043934515 4.613384e-05 -456.50728 0 287471 -456.50728 -456.50728 5.9467998e-07 -1.2811274e-05 1.6435023e-05 -1.8397087e-06 -456.50728 0 Loop time of 9.86257 on 1 procs for 933 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.504390806 -456.507284359 -456.507284359 Force two-norm initial, final = 1.12994 1.79314e-08 Force max component initial, final = 0.85705 1.34418e-08 Final line search alpha, max atom move = 1 1.34418e-08 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2934 | 7.2934 | 7.2934 | 0.0 | 73.95 Neigh | 1.0338 | 1.0338 | 1.0338 | 0.0 | 10.48 Comm | 0.43794 | 0.43794 | 0.43794 | 0.0 | 4.44 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.042646 | 0.042646 | 0.042646 | 0.0 | 0.43 Other | | 1.054 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 185 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287471 -456.5951 -456.5951 -148.27882 804.19144 -400.61045 -848.41744 -456.5951 0 287500 -456.59676 -456.59676 -61.95202 -93.614972 -78.556274 -13.684814 -456.59676 0 287600 -456.59699 -456.59699 10.62267 8.5361753 20.522164 2.8096708 -456.59699 0 287700 -456.59699 -456.59699 2.4668288 5.0780315 0.57350929 1.7489457 -456.59699 0 287800 -456.59699 -456.59699 -0.54906056 -0.76920838 1.2491292 -2.1271025 -456.59699 0 287900 -456.59699 -456.59699 -0.24267681 -0.66712407 -0.50664344 0.44573708 -456.59699 0 288000 -456.59699 -456.59699 -0.012335705 -0.071379694 0.047048267 -0.012675687 -456.59699 0 288100 -456.59699 -456.59699 -0.0047256781 0.01795998 -0.011015574 -0.02112144 -456.59699 0 288174 -456.59699 -456.59699 -0.0057536038 -0.0014622976 -0.017678703 0.0018801896 -456.59699 0 Loop time of 7.16548 on 1 procs for 703 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 = -456.59509665 -456.596994166 -456.596994166 Force two-norm initial, final = 1.03705 1.72445e-05 Force max component initial, final = 0.693775 1.44578e-05 Final line search alpha, max atom move = 1 1.44578e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8387 | 5.8387 | 5.8387 | 0.0 | 81.48 Neigh | 0.45144 | 0.45144 | 0.45144 | 0.0 | 6.30 Comm | 0.1822 | 0.1822 | 0.1822 | 0.0 | 2.54 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.0016589 | 0.0016589 | 0.0016589 | 0.0 | 0.02 Other | | 0.6912 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288174 -456.66186 -456.66186 -132.04472 637.08213 -407.4749 -625.74139 -456.66186 0 288200 -456.66283 -456.66283 -11.2966 -27.956961 -7.3483191 1.4154801 -456.66283 0 288300 -456.66294 -456.66294 -4.727239 -4.2267826 -5.2427019 -4.7122324 -456.66294 0 288400 -456.66295 -456.66295 0.28623536 -0.17494989 0.35976044 0.67389552 -456.66295 0 288500 -456.66295 -456.66295 -0.0089039122 -0.0019048467 -0.040123031 0.015316141 -456.66295 0 288600 -456.66295 -456.66295 -9.4969154e-06 0.0017954019 0.00092376013 -0.0027476528 -456.66295 0 288685 -456.66295 -456.66295 -2.2725769e-05 -1.8696323e-05 -2.1030519e-05 -2.8450465e-05 -456.66295 0 Loop time of 5.2501 on 1 procs for 511 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 = -456.661857802 -456.662947725 -456.662947725 Force two-norm initial, final = 0.82139 4.74548e-08 Force max component initial, final = 0.52091 2.32647e-08 Final line search alpha, max atom move = 1 2.32647e-08 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0413 | 4.0413 | 4.0413 | 0.0 | 76.98 Neigh | 0.34246 | 0.34246 | 0.34246 | 0.0 | 6.52 Comm | 0.21114 | 0.21114 | 0.21114 | 0.0 | 4.02 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.02 Other | | 0.6539 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 73 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288685 -456.69403 -456.69403 31.843201 723.91687 -422.12043 -206.26684 -456.69403 0 288700 -456.69432 -456.69432 8.1671672 7.6455668 9.4973209 7.358614 -456.69432 0 288800 -456.69435 -456.69435 1.3082176 0.79117604 3.3644537 -0.23097704 -456.69435 0 288900 -456.69435 -456.69435 1.809862 -1.2896062 2.6680171 4.0511751 -456.69435 0 289000 -456.69436 -456.69436 1.662066 1.1091239 0.6947411 3.182333 -456.69436 0 289100 -456.69436 -456.69436 0.52481153 -0.084112182 1.8171912 -0.1586444 -456.69436 0 289200 -456.69436 -456.69436 0.016144701 0.11322517 -0.0016306251 -0.063160445 -456.69436 0 289300 -456.69436 -456.69436 0.00050410222 -0.002308003 0.0023632303 0.0014570793 -456.69436 0 289400 -456.69436 -456.69436 -0.00027059344 -0.00028136566 -0.00027431651 -0.00025609814 -456.69436 0 289480 -456.69436 -456.69436 -4.65988e-09 -1.4455777e-08 -2.2336757e-08 2.2812894e-08 -456.69436 0 Loop time of 7.68892 on 1 procs for 795 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.694030968 -456.694355912 -456.694355912 Force two-norm initial, final = 0.710276 4.52384e-11 Force max component initial, final = 0.591863 1.8653e-11 Final line search alpha, max atom move = 1 1.8653e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4751 | 6.4751 | 6.4751 | 0.0 | 84.21 Neigh | 0.087575 | 0.087575 | 0.087575 | 0.0 | 1.14 Comm | 0.24389 | 0.24389 | 0.24389 | 0.0 | 3.17 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.017885 | 0.017885 | 0.017885 | 0.0 | 0.23 Other | | 0.8642 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289480 -456.68261 -456.68261 24.223099 404.7341 -447.82198 115.75718 -456.68261 0 289500 -456.68271 -456.68271 -16.75256 -23.496895 -7.0146675 -19.746117 -456.68271 0 289600 -456.68272 -456.68272 2.5809581 1.4002929 1.8137757 4.5288058 -456.68272 0 289700 -456.68272 -456.68272 -0.85296738 -0.28199927 -1.2506546 -1.0262483 -456.68272 0 289800 -456.68272 -456.68272 0.36096356 0.89719691 0.054356642 0.13133712 -456.68272 0 289900 -456.68272 -456.68272 0.12300443 0.1249025 0.075995398 0.16811539 -456.68272 0 290000 -456.68272 -456.68272 0.0025191285 0.0046489759 0.0058391163 -0.0029307068 -456.68272 0 290083 -456.68272 -456.68272 -0.00017758593 0.0010511598 -0.00021190922 -0.0013720084 -456.68272 0 Loop time of 5.80727 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 = -456.68261392 -456.682716542 -456.682716542 Force two-norm initial, final = 0.504121 1.4265e-06 Force max component initial, final = 0.366138 1.12173e-06 Final line search alpha, max atom move = 1 1.12173e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7092 | 4.7092 | 4.7092 | 0.0 | 81.09 Neigh | 0.10726 | 0.10726 | 0.10726 | 0.0 | 1.85 Comm | 0.26101 | 0.26101 | 0.26101 | 0.0 | 4.49 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.02 Other | | 0.7284 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290083 -456.62438 -456.62438 54.822841 91.392197 -413.19956 486.27589 -456.62438 0 290100 -456.62503 -456.62503 -213.39073 -290.87171 -238.95266 -110.34781 -456.62503 0 290200 -456.62512 -456.62512 -4.503343 -8.0844159 5.2388017 -10.664415 -456.62512 0 290300 -456.62512 -456.62512 4.3604366 1.6892123 3.5641535 7.8279438 -456.62512 0 290400 -456.62512 -456.62512 -0.88222974 -2.4113583 0.3802612 -0.61559217 -456.62512 0 290500 -456.62513 -456.62513 -0.71890501 -0.68349035 -0.76060206 -0.71262262 -456.62513 0 290600 -456.62513 -456.62513 0.0025906559 -0.00055491936 -0.0016719201 0.009998807 -456.62513 0 290622 -456.62513 -456.62513 0.00021967126 0.0011980686 0.00048583544 -0.0010248903 -456.62513 0 Loop time of 5.41378 on 1 procs for 539 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 = -456.624379411 -456.625125149 -456.625125149 Force two-norm initial, final = 0.54993 3.69581e-06 Force max component initial, final = 0.397583 9.7955e-07 Final line search alpha, max atom move = 1 9.7955e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2611 | 4.2611 | 4.2611 | 0.0 | 78.71 Neigh | 0.3507 | 0.3507 | 0.3507 | 0.0 | 6.48 Comm | 0.2608 | 0.2608 | 0.2608 | 0.0 | 4.82 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.00 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.02 Other | | 0.5399 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290622 -456.52098 -456.52098 242.86578 -171.27945 -346.41897 1246.2958 -456.52098 0 290700 -456.52388 -456.52388 -18.811018 3.1980448 -76.29246 16.661361 -456.52388 0 290800 -456.52391 -456.52391 -4.7908564 -12.608961 0.98471091 -2.7483189 -456.52391 0 290900 -456.52391 -456.52391 0.3723191 -0.63912733 0.75166096 1.0044237 -456.52391 0 291000 -456.52391 -456.52391 -0.27668829 -0.10002718 -0.41385957 -0.31617813 -456.52391 0 291100 -456.52391 -456.52391 -0.22607095 -0.032215616 -0.36900863 -0.27698861 -456.52391 0 291200 -456.52391 -456.52391 -0.0060117549 -0.0074395337 -0.012951965 0.0023562339 -456.52391 0 291217 -456.52391 -456.52391 0.010160599 0.060657973 -0.025935897 -0.0042402796 -456.52391 0 Loop time of 6.16056 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 = -456.520981291 -456.523914339 -456.523914339 Force two-norm initial, final = 1.10448 5.98222e-05 Force max component initial, final = 1.01902 4.96083e-05 Final line search alpha, max atom move = 1 4.96083e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0702 | 5.0702 | 5.0702 | 0.0 | 82.30 Neigh | 0.39577 | 0.39577 | 0.39577 | 0.0 | 6.42 Comm | 0.21791 | 0.21791 | 0.21791 | 0.0 | 3.54 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0011711 | 0.0011711 | 0.0011711 | 0.0 | 0.02 Other | | 0.4752 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291217 -456.38145 -456.38145 353.87366 -246.15673 -159.04967 1466.8274 -456.38145 0 291300 -456.38654 -456.38654 30.394295 143.64849 -21.603915 -30.861684 -456.38654 0 291400 -456.38665 -456.38665 0.025630562 2.52484 -5.6110309 3.1630826 -456.38665 0 291500 -456.38665 -456.38665 -0.52162155 -0.0036768649 -1.0709533 -0.49023446 -456.38665 0 291600 -456.38665 -456.38665 0.12449651 0.41055441 0.51866516 -0.55573004 -456.38665 0 291700 -456.38665 -456.38665 -0.0048602683 0.023608985 0.11726118 -0.15545097 -456.38665 0 291800 -456.38665 -456.38665 -0.00024062073 0.0014025672 0.0025332897 -0.0046577191 -456.38665 0 291900 -456.38665 -456.38665 -4.7981897e-05 -0.00011193396 0.00015404595 -0.00018605768 -456.38665 0 292000 -456.38665 -456.38665 -6.427524e-09 5.0113153e-08 1.8393035e-08 -8.778876e-08 -456.38665 0 292028 -456.38665 -456.38665 -3.3068492e-09 3.575254e-09 -4.4398433e-09 -9.0559582e-09 -456.38665 0 Loop time of 8.11347 on 1 procs for 811 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.381447004 -456.386651561 -456.386651561 Force two-norm initial, final = 1.28399 1.78525e-11 Force max component initial, final = 1.1995 7.40426e-12 Final line search alpha, max atom move = 1 7.40426e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.223 | 6.223 | 6.223 | 0.0 | 76.70 Neigh | 0.46296 | 0.46296 | 0.46296 | 0.0 | 5.71 Comm | 0.32199 | 0.32199 | 0.32199 | 0.0 | 3.97 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.0016522 | 0.0016522 | 0.0016522 | 0.0 | 0.02 Other | | 1.104 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25120 ave 25120 max 25120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25120 Ave neighs/atom = 216.552 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292028 -456.21851 -456.21851 470.56467 -312.34846 -92.398786 1816.4412 -456.21851 0 292100 -456.22529 -456.22529 8.2985709 10.265297 10.923417 3.7069986 -456.22529 0 292200 -456.22536 -456.22536 0.36848937 -1.1875244 2.998409 -0.70541655 -456.22536 0 292300 -456.22537 -456.22537 1.4095015 2.5016339 0.36099876 1.3658718 -456.22537 0 292400 -456.22537 -456.22537 -0.27159858 0.53700656 -2.2120232 0.86022087 -456.22537 0 292500 -456.22537 -456.22537 0.12097365 -0.025600795 0.27209627 0.11642547 -456.22537 0 292600 -456.22537 -456.22537 0.0025608611 0.017660971 -0.011077929 0.0010995405 -456.22537 0 292614 -456.22537 -456.22537 0.000453079 0.0003059129 0.0013858081 -0.00033248396 -456.22537 0 Loop time of 6.0445 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 = -456.218514119 -456.225366195 -456.225366195 Force two-norm initial, final = 1.58067 2.02591e-06 Force max component initial, final = 1.4858 1.13385e-06 Final line search alpha, max atom move = 1 1.13385e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9593 | 4.9593 | 4.9593 | 0.0 | 82.05 Neigh | 0.35219 | 0.35219 | 0.35219 | 0.0 | 5.83 Comm | 0.17215 | 0.17215 | 0.17215 | 0.0 | 2.85 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.00 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.02 Other | | 0.5595 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292614 -456.04323 -456.04323 438.5465 -476.63238 -114.40164 1906.6735 -456.04323 0 292700 -456.05083 -456.05083 -4.3970931 -6.1097143 -2.8998763 -4.1816886 -456.05083 0 292800 -456.05089 -456.05089 -0.30785392 0.41909042 -3.6594301 2.316778 -456.05089 0 292900 -456.05089 -456.05089 -0.34572642 -0.38592744 -0.43360466 -0.21764715 -456.05089 0 293000 -456.05089 -456.05089 -0.70882724 0.070190138 -1.2928024 -0.90386942 -456.05089 0 293100 -456.05089 -456.05089 0.14026148 0.032119829 0.32369956 0.064965058 -456.05089 0 293200 -456.05089 -456.05089 -0.028742296 -0.074342681 -0.029136728 0.017252523 -456.05089 0 293300 -456.05089 -456.05089 -0.0020057715 -0.0027312562 -0.0011525415 -0.0021335167 -456.05089 0 293400 -456.05089 -456.05089 5.1397685e-09 8.4777307e-08 5.2907066e-08 -1.2226507e-07 -456.05089 0 293500 -456.05089 -456.05089 1.3368475e-08 3.8993006e-10 3.0095163e-08 9.620331e-09 -456.05089 0 293600 -456.05089 -456.05089 4.6160254e-09 7.4114902e-10 -1.5306193e-08 2.841312e-08 -456.05089 0 293617 -456.05089 -456.05089 2.2777795e-09 1.2165072e-08 2.0004364e-09 -7.3321699e-09 -456.05089 0 Loop time of 9.85469 on 1 procs for 1003 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.043231151 -456.050893863 -456.050893863 Force two-norm initial, final = 1.68818 1.22652e-11 Force max component initial, final = 1.56005 9.95865e-12 Final line search alpha, max atom move = 1 9.95865e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7542 | 7.7542 | 7.7542 | 0.0 | 78.69 Neigh | 0.39721 | 0.39721 | 0.39721 | 0.0 | 4.03 Comm | 0.43699 | 0.43699 | 0.43699 | 0.0 | 4.43 Output | 0.016732 | 0.016732 | 0.016732 | 0.0 | 0.17 Modify | 0.022358 | 0.022358 | 0.022358 | 0.0 | 0.23 Other | | 1.227 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25065 ave 25065 max 25065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25065 Ave neighs/atom = 216.078 Neighbor list builds = 69 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293617 -455.86509 -455.86509 387.87581 -658.14648 -66.913948 1888.6879 -455.86509 0 293700 -455.87342 -455.87342 -8.9237734 -68.813533 119.52491 -77.482697 -455.87342 0 293800 -455.87349 -455.87349 -2.6912704 -0.64064679 2.5413464 -9.9745108 -455.87349 0 293900 -455.87349 -455.87349 -1.25517 -4.363015 -2.0066877 2.6041928 -455.87349 0 294000 -455.87349 -455.87349 0.97772514 0.74896075 1.7578397 0.42637502 -455.87349 0 294100 -455.87349 -455.87349 -0.13254351 -0.44759643 -0.3768951 0.42686098 -455.87349 0 294198 -455.87349 -455.87349 -0.00086490316 -0.002255497 0.00040061571 -0.00073982815 -455.87349 0 Loop time of 5.99859 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 = -455.865094192 -455.87349204 -455.87349204 Force two-norm initial, final = 1.71552 3.93672e-06 Force max component initial, final = 1.54579 1.84714e-06 Final line search alpha, max atom move = 1 1.84714e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6457 | 4.6457 | 4.6457 | 0.0 | 77.45 Neigh | 0.49894 | 0.49894 | 0.49894 | 0.0 | 8.32 Comm | 0.2575 | 0.2575 | 0.2575 | 0.0 | 4.29 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.017478 | 0.017478 | 0.017478 | 0.0 | 0.29 Other | | 0.5788 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294198 -455.69602 -455.69602 406.02697 -603.58019 -25.855885 1847.517 -455.69602 0 294200 -455.69669 -455.69669 343.55258 612.40013 462.15352 -43.895897 -455.69669 0 294300 -455.70305 -455.70305 8.9883514 52.640294 -37.494286 11.819046 -455.70305 0 294400 -455.70308 -455.70308 -1.265303 -2.5870465 0.61042969 -1.8192921 -455.70308 0 294500 -455.70308 -455.70308 0.37266162 0.096151257 -3.5035987 4.5254323 -455.70308 0 294600 -455.70308 -455.70308 0.16771902 -0.0078089209 0.069407154 0.44155884 -455.70308 0 294700 -455.70308 -455.70308 0.0011161607 -0.00041975624 -1.8787266e-05 0.0037870256 -455.70308 0 Loop time of 5.22359 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 = -455.696020819 -455.703083202 -455.703083202 Force two-norm initial, final = 1.66606 5.25419e-06 Force max component initial, final = 1.51265 3.10017e-06 Final line search alpha, max atom move = 1 3.10017e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6667 | 3.6667 | 3.6667 | 0.0 | 70.20 Neigh | 0.50945 | 0.50945 | 0.50945 | 0.0 | 9.75 Comm | 0.15515 | 0.15515 | 0.15515 | 0.0 | 2.97 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.01726 | 0.01726 | 0.01726 | 0.0 | 0.33 Other | | 0.8748 | | | 16.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294700 -455.54003 -455.54003 379.56506 -575.67771 -6.040877 1720.4137 -455.54003 0 294800 -455.54607 -455.54607 -6.6551655 16.225588 -8.9576318 -27.233453 -455.54607 0 294900 -455.54609 -455.54609 0.41659214 1.3776014 -2.1203556 1.9925306 -455.54609 0 295000 -455.54609 -455.54609 -0.96310221 -0.83842389 -1.8579793 -0.19290346 -455.54609 0 295100 -455.54609 -455.54609 -0.075219942 -0.24728925 0.0013681144 0.020261306 -455.54609 0 295200 -455.54609 -455.54609 -0.0008983899 0.0025694039 -0.00098036989 -0.0042842038 -455.54609 0 295300 -455.54609 -455.54609 0.00010613305 0.00017852381 0.00012289231 1.6983026e-05 -455.54609 0 295310 -455.54609 -455.54609 -1.0108263e-05 -2.9322238e-05 -4.5200646e-05 4.4198095e-05 -455.54609 0 Loop time of 6.15967 on 1 procs for 610 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.540034329 -455.546094837 -455.546094837 Force two-norm initial, final = 1.55354 1.88006e-07 Force max component initial, final = 1.40897 5.13188e-08 Final line search alpha, max atom move = 1 5.13188e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6476 | 4.6476 | 4.6476 | 0.0 | 75.45 Neigh | 0.41296 | 0.41296 | 0.41296 | 0.0 | 6.70 Comm | 0.23327 | 0.23327 | 0.23327 | 0.0 | 3.79 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.00 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.02 Other | | 0.8644 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24994 ave 24994 max 24994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24994 Ave neighs/atom = 215.466 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295310 -455.40477 -455.40477 366.7317 -513.39995 82.217178 1531.3779 -455.40477 0 295400 -455.40941 -455.40941 -1.5671308 52.267489 -16.074584 -40.894297 -455.40941 0 295500 -455.40944 -455.40944 0.88966952 2.2843172 -0.11055494 0.49524626 -455.40944 0 295600 -455.40944 -455.40944 -0.98796784 -1.9357553 -0.41548298 -0.61266521 -455.40944 0 295700 -455.40944 -455.40944 0.041895383 0.13511786 -0.030489365 0.021057651 -455.40944 0 295800 -455.40944 -455.40944 0.00042073502 -0.00098303877 0.002197959 4.7284771e-05 -455.40944 0 295900 -455.40944 -455.40944 6.8131988e-06 8.4907754e-06 7.4658062e-06 4.4830147e-06 -455.40944 0 296000 -455.40944 -455.40944 -1.1010763e-07 -8.4907189e-08 -1.2155312e-07 -1.2386259e-07 -455.40944 0 296089 -455.40944 -455.40944 3.8943127e-08 -1.2817908e-07 -1.2636032e-07 3.7136879e-07 -455.40944 0 Loop time of 7.69187 on 1 procs for 779 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.404769165 -455.409441377 -455.409441377 Force two-norm initial, final = 1.38399 3.39251e-10 Force max component initial, final = 1.25451 3.04203e-10 Final line search alpha, max atom move = 1 3.04203e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3195 | 6.3195 | 6.3195 | 0.0 | 82.16 Neigh | 0.33976 | 0.33976 | 0.33976 | 0.0 | 4.42 Comm | 0.26224 | 0.26224 | 0.26224 | 0.0 | 3.41 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.0015831 | 0.0015831 | 0.0015831 | 0.0 | 0.02 Other | | 0.7685 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 69 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296089 -455.29329 -455.29329 314.62067 -438.48211 101.96629 1280.3778 -455.29329 0 296100 -455.29585 -455.29585 21.048587 132.00524 97.646025 -166.5055 -455.29585 0 296200 -455.29651 -455.29651 -5.2354385 -4.3480365 -12.726042 1.3677625 -455.29651 0 296300 -455.29651 -455.29651 -1.1609437 4.3262058 -6.2291339 -1.5799029 -455.29651 0 296400 -455.29651 -455.29651 0.8576713 0.24465333 1.51534 0.81302056 -455.29651 0 296500 -455.29651 -455.29651 0.077088057 -0.12570216 0.28295693 0.074009406 -455.29651 0 296600 -455.29651 -455.29651 0.0031511406 0.004561825 0.0020535007 0.0028380961 -455.29651 0 296700 -455.29651 -455.29651 2.2228808e-06 5.9075395e-06 2.8301265e-06 -2.0690235e-06 -455.29651 0 296800 -455.29651 -455.29651 1.2891861e-07 -4.6356429e-08 2.8632087e-07 1.4679139e-07 -455.29651 0 296900 -455.29651 -455.29651 -2.1197885e-08 5.6798306e-08 1.0803969e-08 -1.3119593e-07 -455.29651 0 296975 -455.29651 -455.29651 4.5972297e-09 1.9834819e-08 4.0358211e-09 -1.0078951e-08 -455.29651 0 Loop time of 8.73157 on 1 procs for 886 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.29329157 -455.296514292 -455.296514292 Force two-norm initial, final = 1.1604 1.92246e-11 Force max component initial, final = 1.04916 1.62587e-11 Final line search alpha, max atom move = 1 1.62587e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3284 | 7.3284 | 7.3284 | 0.0 | 83.93 Neigh | 0.25339 | 0.25339 | 0.25339 | 0.0 | 2.90 Comm | 0.29251 | 0.29251 | 0.29251 | 0.0 | 3.35 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.00 Modify | 0.04273 | 0.04273 | 0.04273 | 0.0 | 0.49 Other | | 0.8142 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296975 -455.20763 -455.20763 194.46643 -394.47303 7.0585077 970.81382 -455.20763 0 297000 -455.20926 -455.20926 32.792554 -5.0207814 75.541014 27.85743 -455.20926 0 297100 -455.20946 -455.20946 -0.42865726 -0.11527972 -1.3891186 0.21842655 -455.20946 0 297200 -455.20946 -455.20946 0.20022624 0.31155299 -0.050700951 0.33982667 -455.20946 0 297300 -455.20946 -455.20946 0.019036659 0.038216265 0.0016609853 0.017232727 -455.20946 0 297310 -455.20946 -455.20946 0.020394152 -0.0087261606 0.059391512 0.010517106 -455.20946 0 Loop time of 3.49159 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 = -455.207625759 -455.209464744 -455.209464744 Force two-norm initial, final = 0.894219 6.41143e-05 Force max component initial, final = 0.795673 4.86818e-05 Final line search alpha, max atom move = 1 4.86818e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7324 | 2.7324 | 2.7324 | 0.0 | 78.26 Neigh | 0.38265 | 0.38265 | 0.38265 | 0.0 | 10.96 Comm | 0.14446 | 0.14446 | 0.14446 | 0.0 | 4.14 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.02 Other | | 0.2313 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24973 ave 24973 max 24973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24973 Ave neighs/atom = 215.284 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297310 -455.14943 -455.14943 195.88337 -210.47461 56.098024 742.02669 -455.14943 0 297400 -455.15037 -455.15037 -11.669195 -13.468966 -15.306449 -6.2321718 -455.15037 0 297500 -455.15039 -455.15039 -1.169907 -1.129672 -2.393535 0.013486018 -455.15039 0 297600 -455.15039 -455.15039 -0.85516844 -2.011797 0.11047269 -0.66418102 -455.15039 0 297700 -455.15039 -455.15039 -0.084243941 -0.065196754 0.30162648 -0.48916155 -455.15039 0 297800 -455.15039 -455.15039 0.00037303488 0.010345922 0.0022607353 -0.011487553 -455.15039 0 297900 -455.15039 -455.15039 9.7096259e-07 -1.606778e-05 -3.482666e-06 2.2463334e-05 -455.15039 0 297990 -455.15039 -455.15039 5.001057e-08 5.8758732e-07 7.3792016e-07 -1.1754758e-06 -455.15039 0 Loop time of 6.71996 on 1 procs for 680 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 = -455.149426492 -455.150385603 -455.150385603 Force two-norm initial, final = 0.657112 1.79999e-09 Force max component initial, final = 0.60825 9.63535e-10 Final line search alpha, max atom move = 1 9.63535e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4873 | 5.4873 | 5.4873 | 0.0 | 81.66 Neigh | 0.20381 | 0.20381 | 0.20381 | 0.0 | 3.03 Comm | 0.30136 | 0.30136 | 0.30136 | 0.0 | 4.48 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.0014195 | 0.0014195 | 0.0014195 | 0.0 | 0.02 Other | | 0.7258 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297990 -455.12048 -455.12048 161.55986 -72.647375 52.689825 504.63714 -455.12048 0 298000 -455.12079 -455.12079 -61.748263 -42.26818 -49.50413 -93.47248 -455.12079 0 298100 -455.12097 -455.12097 0.70787117 0.65449004 1.543847 -0.07472354 -455.12097 0 298200 -455.12097 -455.12097 3.1523016 2.4578185 3.6743215 3.3247648 -455.12097 0 298300 -455.12097 -455.12097 1.4750042 1.8227646 2.0785596 0.52368851 -455.12097 0 298400 -455.12097 -455.12097 0.5980333 0.78281655 1.467781 -0.45649769 -455.12097 0 298500 -455.12097 -455.12097 -0.68617639 -1.1629847 -0.47507655 -0.42046791 -455.12097 0 298600 -455.12097 -455.12097 -0.63269539 -0.64920329 -0.3634528 -0.88543007 -455.12097 0 298700 -455.12097 -455.12097 0.14622825 0.070447422 0.57262547 -0.20438814 -455.12097 0 298800 -455.12097 -455.12097 0.14582801 0.22290881 0.085777397 0.12879782 -455.12097 0 298900 -455.12097 -455.12097 0.12129958 -0.0045692403 0.17623207 0.19223592 -455.12097 0 299000 -455.12097 -455.12097 0.040635475 0.082129716 0.0010924943 0.038684215 -455.12097 0 299100 -455.12097 -455.12097 -0.0032790401 -0.0072359721 0.0017698989 -0.004371047 -455.12097 0 299193 -455.12097 -455.12097 3.486065e-07 6.9339069e-06 -3.7650941e-06 -2.1229933e-06 -455.12097 0 Loop time of 11.6816 on 1 procs for 1203 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.120481196 -455.120973368 -455.120973368 Force two-norm initial, final = 0.430486 2.33824e-08 Force max component initial, final = 0.413715 5.9687e-09 Final line search alpha, max atom move = 1 5.9687e-09 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7667 | 9.7667 | 9.7667 | 0.0 | 83.61 Neigh | 0.26285 | 0.26285 | 0.26285 | 0.0 | 2.25 Comm | 0.46826 | 0.46826 | 0.46826 | 0.0 | 4.01 Output | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.00 Modify | 0.022902 | 0.022902 | 0.022902 | 0.0 | 0.20 Other | | 1.16 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299193 -455.12132 -455.12132 31.672355 13.523095 -4.8882829 86.382252 -455.12132 0 299200 -455.12134 -455.12134 -14.307693 -18.801561 -51.447472 27.325953 -455.12134 0 299300 -455.12138 -455.12138 9.7408719 1.6359978 1.6035952 25.983023 -455.12138 0 299400 -455.12139 -455.12139 1.2452305 1.6917614 2.2015877 -0.15765751 -455.12139 0 299500 -455.12139 -455.12139 0.60487293 1.7630321 -0.67249148 0.72407817 -455.12139 0 299600 -455.12139 -455.12139 0.11484172 0.04864302 0.16294902 0.13293312 -455.12139 0 299700 -455.12139 -455.12139 0.0026277695 0.0019460493 -0.047565916 0.053503175 -455.12139 0 299800 -455.12139 -455.12139 -0.024582418 -0.0093152793 -0.045769719 -0.018662255 -455.12139 0 299847 -455.12139 -455.12139 -0.0030040274 -0.0046910075 -0.0034077072 -0.00091336747 -455.12139 0 Loop time of 6.39063 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 = -455.121319752 -455.121388199 -455.121388199 Force two-norm initial, final = 0.0764449 4.91877e-06 Force max component initial, final = 0.0708314 3.84675e-06 Final line search alpha, max atom move = 1 3.84675e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3864 | 5.3864 | 5.3864 | 0.0 | 84.29 Neigh | 0.30992 | 0.30992 | 0.30992 | 0.0 | 4.85 Comm | 0.16005 | 0.16005 | 0.16005 | 0.0 | 2.50 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0013113 | 0.0013113 | 0.0013113 | 0.0 | 0.02 Other | | 0.5327 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299847 -455.15056 -455.15056 0.016012478 153.09562 -8.3218712 -144.72572 -455.15056 0 299900 -455.15076 -455.15076 -4.8409306 0.92515925 -8.4734834 -6.9744678 -455.15076 0 300000 -455.15077 -455.15077 -7.1240208 0.42047328 -10.64432 -11.148215 -455.15077 0 300100 -455.15077 -455.15077 0.18400776 -0.94863326 0.70255518 0.79810136 -455.15077 0 300200 -455.15077 -455.15077 -0.0070695372 0.10103898 0.11186161 -0.2341092 -455.15077 0 300300 -455.15077 -455.15077 -0.0063717026 -0.00010833703 -0.011055692 -0.0079510793 -455.15077 0 300400 -455.15077 -455.15077 0.00036842756 0.00010061994 0.00027497479 0.00072968796 -455.15077 0 300500 -455.15077 -455.15077 -5.1797001e-07 1.315336e-06 -1.5159964e-06 -1.3532497e-06 -455.15077 0 300600 -455.15077 -455.15077 -3.1968783e-08 -8.0363352e-08 -1.1880228e-08 -3.6627703e-09 -455.15077 0 300629 -455.15077 -455.15077 -3.6694882e-09 -2.9315951e-08 -2.8381513e-08 4.6688999e-08 -455.15077 0 Loop time of 7.56881 on 1 procs for 782 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.15056404 -455.150770783 -455.150770783 Force two-norm initial, final = 0.191825 5.96037e-11 Force max component initial, final = 0.125542 3.82866e-11 Final line search alpha, max atom move = 1 3.82866e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3701 | 6.3701 | 6.3701 | 0.0 | 84.16 Neigh | 0.27818 | 0.27818 | 0.27818 | 0.0 | 3.68 Comm | 0.30173 | 0.30173 | 0.30173 | 0.0 | 3.99 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0015306 | 0.0015306 | 0.0015306 | 0.0 | 0.02 Other | | 0.6169 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300629 -455.20713 -455.20713 -121.88182 280.7101 -12.361279 -633.99429 -455.20713 0 300700 -455.20795 -455.20795 1.4004682 0.37753671 1.395415 2.428453 -455.20795 0 300800 -455.20797 -455.20797 0.020043522 0.8657339 0.64014152 -1.4457449 -455.20797 0 300900 -455.20797 -455.20797 0.93467854 1.5144243 -0.21333228 1.5029436 -455.20797 0 301000 -455.20797 -455.20797 0.073943171 0.049262709 0.034517327 0.13804948 -455.20797 0 301100 -455.20797 -455.20797 5.1185216e-05 -0.0021779797 -0.0064989864 0.0088305217 -455.20797 0 301130 -455.20797 -455.20797 -0.0044506736 -0.0038413178 -0.0027575436 -0.0067531593 -455.20797 0 Loop time of 5.06983 on 1 procs for 501 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 = -455.20712951 -455.207970989 -455.207970989 Force two-norm initial, final = 0.592062 7.05412e-06 Force max component initial, final = 0.519883 5.53792e-06 Final line search alpha, max atom move = 1 5.53792e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8587 | 3.8587 | 3.8587 | 0.0 | 76.11 Neigh | 0.41995 | 0.41995 | 0.41995 | 0.0 | 8.28 Comm | 0.24349 | 0.24349 | 0.24349 | 0.0 | 4.80 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.02 Other | | 0.5465 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301130 -455.29113 -455.29113 -306.7325 288.66481 -15.022662 -1193.8397 -455.29113 0 301200 -455.2936 -455.2936 -14.598341 -22.20167 -34.987695 13.394342 -455.2936 0 301300 -455.29366 -455.29366 -7.3828907 6.9346154 -22.491965 -6.5913227 -455.29366 0 301400 -455.29367 -455.29367 2.1061166 -0.071597933 3.0349417 3.3550061 -455.29367 0 301500 -455.29367 -455.29367 0.013171422 -0.051007393 0.13479382 -0.044272156 -455.29367 0 301600 -455.29367 -455.29367 -0.031073904 0.045894098 -0.1004842 -0.038631604 -455.29367 0 301700 -455.29367 -455.29367 -0.00093142011 -0.00045097458 -0.00095459769 -0.0013886881 -455.29367 0 301712 -455.29367 -455.29367 -0.00042775603 -0.00065365346 -0.00079782085 0.00016820622 -455.29367 0 Loop time of 5.98595 on 1 procs for 582 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 = -455.291131053 -455.293672858 -455.293672858 Force two-norm initial, final = 1.03889 8.62162e-07 Force max component initial, final = 0.978869 6.54025e-07 Final line search alpha, max atom move = 1 6.54025e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7842 | 4.7842 | 4.7842 | 0.0 | 79.92 Neigh | 0.52629 | 0.52629 | 0.52629 | 0.0 | 8.79 Comm | 0.15197 | 0.15197 | 0.15197 | 0.0 | 2.54 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.017524 | 0.017524 | 0.017524 | 0.0 | 0.29 Other | | 0.5058 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 98 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301712 -455.40344 -455.40344 -428.5215 316.957 -109.18023 -1493.3413 -455.40344 0 301800 -455.40729 -455.40729 -11.68695 -59.025415 -10.402759 34.367322 -455.40729 0 301900 -455.40737 -455.40737 1.0793505 1.960396 2.9613589 -1.6837036 -455.40737 0 302000 -455.40738 -455.40738 1.3849486 4.0725765 2.2820513 -2.1997819 -455.40738 0 302100 -455.40738 -455.40738 0.26033297 0.65155648 -1.2975673 1.4270097 -455.40738 0 302200 -455.40738 -455.40738 0.040813819 -6.4509434e-05 0.33386959 -0.21136363 -455.40738 0 302300 -455.40738 -455.40738 0.13602322 -0.089867594 0.027872263 0.47006499 -455.40738 0 302400 -455.40738 -455.40738 -0.074876542 -0.02890265 -0.094417599 -0.10130938 -455.40738 0 302420 -455.40738 -455.40738 -0.041327368 -0.052283888 -0.10901956 0.037321341 -455.40738 0 Loop time of 7.28963 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 = -455.403444001 -455.407375849 -455.407375849 Force two-norm initial, final = 1.29706 0.000125694 Force max component initial, final = 1.22415 8.93455e-05 Final line search alpha, max atom move = 1 8.93455e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9612 | 5.9612 | 5.9612 | 0.0 | 81.78 Neigh | 0.58405 | 0.58405 | 0.58405 | 0.0 | 8.01 Comm | 0.14759 | 0.14759 | 0.14759 | 0.0 | 2.02 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0014408 | 0.0014408 | 0.0014408 | 0.0 | 0.02 Other | | 0.5951 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302420 -455.5418 -455.5418 -419.70093 390.97727 -97.90543 -1552.1746 -455.5418 0 302500 -455.54658 -455.54658 -9.3785524 -7.5849157 -15.991653 -4.5590882 -455.54658 0 302600 -455.54668 -455.54668 -2.5188432 3.1560874 -12.634667 1.9220501 -455.54668 0 302700 -455.54668 -455.54668 -0.080641425 -0.096044056 -0.091500787 -0.054379431 -455.54668 0 302800 -455.54668 -455.54668 -0.0016460926 0.0017510975 0.0035169101 -0.010206285 -455.54668 0 302900 -455.54668 -455.54668 -6.8242993e-05 0.00026836093 6.9974819e-05 -0.00054306473 -455.54668 0 303000 -455.54668 -455.54668 -9.3465429e-09 -2.991517e-08 1.8988496e-08 -1.7112955e-08 -455.54668 0 303100 -455.54668 -455.54668 1.2407604e-08 3.6022064e-08 -5.6435345e-09 6.8442816e-09 -455.54668 0 303137 -455.54668 -455.54668 1.1035574e-08 1.7930409e-08 7.3187472e-09 7.8575671e-09 -455.54668 0 Loop time of 7.1159 on 1 procs for 717 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.541801288 -455.546679578 -455.546679578 Force two-norm initial, final = 1.36924 2.20153e-11 Force max component initial, final = 1.27197 1.46872e-11 Final line search alpha, max atom move = 1 1.46872e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9749 | 5.9749 | 5.9749 | 0.0 | 83.97 Neigh | 0.31658 | 0.31658 | 0.31658 | 0.0 | 4.45 Comm | 0.18119 | 0.18119 | 0.18119 | 0.0 | 2.55 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.00 Modify | 0.0014627 | 0.0014627 | 0.0014627 | 0.0 | 0.02 Other | | 0.6415 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303137 -455.70176 -455.70176 -464.74425 430.41763 -87.733824 -1736.9165 -455.70176 0 303200 -455.70777 -455.70777 -59.553203 37.351259 -133.98479 -82.026077 -455.70777 0 303300 -455.70802 -455.70802 7.1263972 14.715601 14.831925 -8.1683348 -455.70802 0 303400 -455.70804 -455.70804 -5.537403 -12.532755 -0.55947589 -3.5199781 -455.70804 0 303500 -455.70804 -455.70804 -0.041408162 -0.49692216 0.70256005 -0.32986238 -455.70804 0 303600 -455.70804 -455.70804 -0.31882503 -0.37097182 -0.5777422 -0.0077610476 -455.70804 0 303700 -455.70804 -455.70804 -0.00020797124 -0.00059413154 -0.00043409954 0.00040431735 -455.70804 0 303705 -455.70804 -455.70804 0.00084791105 0.00012110506 0.00056236223 0.0018602659 -455.70804 0 Loop time of 5.90021 on 1 procs for 568 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.701762281 -455.708041404 -455.708041404 Force two-norm initial, final = 1.53051 1.60454e-06 Force max component initial, final = 1.42294 1.52413e-06 Final line search alpha, max atom move = 1 1.52413e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7557 | 4.7557 | 4.7557 | 0.0 | 80.60 Neigh | 0.49521 | 0.49521 | 0.49521 | 0.0 | 8.39 Comm | 0.19264 | 0.19264 | 0.19264 | 0.0 | 3.27 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.021575 | 0.021575 | 0.021575 | 0.0 | 0.37 Other | | 0.4349 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303705 -455.87711 -455.87711 -334.5101 557.47002 22.898242 -1583.8986 -455.87711 0 303800 -455.88361 -455.88361 -6.850653 -14.855917 -7.9887108 2.292669 -455.88361 0 303900 -455.88372 -455.88372 -4.2967289 5.2997959 -10.904799 -7.2851841 -455.88372 0 304000 -455.88372 -455.88372 1.0013379 4.7614669 -0.97058386 -0.78686946 -455.88372 0 304100 -455.88372 -455.88372 -0.38857858 -0.12512279 -0.54759381 -0.49301916 -455.88372 0 304200 -455.88372 -455.88372 -0.12477344 -0.08767208 -0.13289707 -0.15375116 -455.88372 0 304300 -455.88372 -455.88372 0.0022254551 0.0089679606 -0.0037954423 0.0015038471 -455.88372 0 304317 -455.88372 -455.88372 0.0021828643 0.0032922328 -0.0010104438 0.0042668039 -455.88372 0 Loop time of 6.32121 on 1 procs for 612 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.877112393 -455.883721037 -455.883721037 Force two-norm initial, final = 1.44788 4.98039e-06 Force max component initial, final = 1.29712 3.4947e-06 Final line search alpha, max atom move = 1 3.4947e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9633 | 4.9633 | 4.9633 | 0.0 | 78.52 Neigh | 0.42955 | 0.42955 | 0.42955 | 0.0 | 6.80 Comm | 0.24798 | 0.24798 | 0.24798 | 0.0 | 3.92 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0012462 | 0.0012462 | 0.0012462 | 0.0 | 0.02 Other | | 0.6789 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304317 -456.05894 -456.05894 -281.33817 609.6184 63.914416 -1517.5473 -456.05894 0 304400 -456.06566 -456.06566 2.896869 68.406298 -56.5264 -3.1892906 -456.06566 0 304500 -456.06577 -456.06577 -1.7338918 -4.4993206 -2.8225229 2.1201682 -456.06577 0 304600 -456.06577 -456.06577 -0.7185934 0.16324382 0.23618101 -2.555205 -456.06577 0 304700 -456.06577 -456.06577 0.079080746 0.18251106 0.0023922229 0.052338956 -456.06577 0 304800 -456.06577 -456.06577 0.0037993555 -0.0059557073 0.012515641 0.0048381328 -456.06577 0 304890 -456.06577 -456.06577 -0.00065825872 -0.00018080725 -0.0013466356 -0.00044733331 -456.06577 0 Loop time of 5.94408 on 1 procs for 573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.058938923 -456.065774404 -456.065774404 Force two-norm initial, final = 1.41794 2.7382e-06 Force max component initial, final = 1.24238 1.10224e-06 Final line search alpha, max atom move = 1 1.10224e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.802 | 4.802 | 4.802 | 0.0 | 80.79 Neigh | 0.56153 | 0.56153 | 0.56153 | 0.0 | 9.45 Comm | 0.21296 | 0.21296 | 0.21296 | 0.0 | 3.58 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.0012155 | 0.0012155 | 0.0012155 | 0.0 | 0.02 Other | | 0.3661 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304890 -456.23642 -456.23642 -266.83316 543.38446 109.47196 -1453.3559 -456.23642 0 304900 -456.24107 -456.24107 142.11867 316.74523 -270.73446 380.34525 -456.24107 0 305000 -456.24289 -456.24289 -7.5523094 -39.19012 -89.976335 106.50953 -456.24289 0 305100 -456.24302 -456.24302 5.5676124 2.0381747 5.8210798 8.8435828 -456.24302 0 305200 -456.24302 -456.24302 -1.4811526 1.2083536 0.23730273 -5.889114 -456.24302 0 305300 -456.24303 -456.24303 -0.24657342 -0.4666096 -0.15759362 -0.11551705 -456.24303 0 305400 -456.24303 -456.24303 0.0070235299 -0.0043082061 0.017995651 0.0073831449 -456.24303 0 305500 -456.24303 -456.24303 0.00037875526 -0.0019741888 0.0029912655 0.000119189 -456.24303 0 305600 -456.24303 -456.24303 2.2648822e-07 0.00013197692 -8.0557529e-05 -5.0739923e-05 -456.24303 0 305700 -456.24303 -456.24303 -6.0518717e-10 -1.5807676e-09 1.6093445e-08 -1.6328239e-08 -456.24303 0 305774 -456.24303 -456.24303 -2.3787407e-09 -5.0520852e-09 -4.1412373e-09 2.0571003e-09 -456.24303 0 Loop time of 9.22756 on 1 procs for 884 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 = -456.236418532 -456.243025658 -456.243025658 Force two-norm initial, final = 1.3509 7.78225e-12 Force max component initial, final = 1.18951 4.13291e-12 Final line search alpha, max atom move = 1 4.13291e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1541 | 7.1541 | 7.1541 | 0.0 | 77.53 Neigh | 0.86094 | 0.86094 | 0.86094 | 0.0 | 9.33 Comm | 0.42144 | 0.42144 | 0.42144 | 0.0 | 4.57 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.00 Modify | 0.0017726 | 0.0017726 | 0.0017726 | 0.0 | 0.02 Other | | 0.7889 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 Neighbor list builds = 168 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305774 -456.39861 -456.39861 -230.63292 428.53409 166.63383 -1287.0667 -456.39861 0 305800 -456.40348 -456.40348 -117.85073 -13.855514 -239.03115 -100.66553 -456.40348 0 305900 -456.40408 -456.40408 57.737117 55.894196 29.800183 87.51697 -456.40408 0 306000 -456.40413 -456.40413 -8.8091674 -14.434772 -12.959591 0.96686107 -456.40413 0 306100 -456.40414 -456.40414 2.1698723 1.3172892 4.7274307 0.46489697 -456.40414 0 306200 -456.40414 -456.40414 1.3058922 0.3264694 0.90478144 2.6864259 -456.40414 0 306300 -456.40414 -456.40414 -0.068054509 -0.028809331 -0.1376399 -0.037714301 -456.40414 0 306400 -456.40414 -456.40414 0.33354597 0.2804929 0.39049071 0.32965431 -456.40414 0 306500 -456.40414 -456.40414 0.0021090786 -0.058253375 0.09429494 -0.029714329 -456.40414 0 306600 -456.40414 -456.40414 -1.4447694e-05 0.00029279692 0.00010294332 -0.00043908331 -456.40414 0 306700 -456.40414 -456.40414 -9.0503047e-06 8.1253669e-06 -5.0506368e-06 -3.0225644e-05 -456.40414 0 306800 -456.40414 -456.40414 7.8192288e-07 4.8079146e-07 1.4875153e-06 3.7746184e-07 -456.40414 0 306900 -456.40414 -456.40414 -1.2886911e-08 -2.9953149e-08 -2.7327139e-08 1.8619556e-08 -456.40414 0 306973 -456.40414 -456.40414 -1.0083137e-08 -7.4850918e-09 -2.2537164e-08 -2.2715512e-10 -456.40414 0 Loop time of 11.988 on 1 procs for 1199 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.398614178 -456.404137507 -456.404137507 Force two-norm initial, final = 1.1918 1.95822e-11 Force max component initial, final = 1.05315 1.84374e-11 Final line search alpha, max atom move = 1 1.84374e-11 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6865 | 9.6865 | 9.6865 | 0.0 | 80.80 Neigh | 0.70937 | 0.70937 | 0.70937 | 0.0 | 5.92 Comm | 0.32994 | 0.32994 | 0.32994 | 0.0 | 2.75 Output | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.00 Modify | 0.0023727 | 0.0023727 | 0.0023727 | 0.0 | 0.02 Other | | 1.259 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25093 ave 25093 max 25093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25093 Ave neighs/atom = 216.319 Neighbor list builds = 144 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306973 -456.53418 -456.53418 -142.64128 416.47801 167.06924 -1011.4711 -456.53418 0 307000 -456.53755 -456.53755 19.604254 11.624318 40.346107 6.8423388 -456.53755 0 307100 -456.53803 -456.53803 7.0288203 14.693748 -0.60839744 7.0011107 -456.53803 0 307200 -456.53804 -456.53804 -1.6122621 -1.3495333 -3.2046876 -0.2825654 -456.53804 0 307300 -456.53804 -456.53804 0.68344758 0.81241777 0.94022279 0.29770218 -456.53804 0 307400 -456.53804 -456.53804 -0.074379097 0.11946116 -0.043451384 -0.29914707 -456.53804 0 307500 -456.53804 -456.53804 9.2203396e-05 -3.7304234e-05 -4.9131691e-05 0.00036304611 -456.53804 0 307600 -456.53804 -456.53804 -4.7962963e-06 -3.1228202e-06 8.4489742e-06 -1.9715043e-05 -456.53804 0 307700 -456.53804 -456.53804 -6.0616871e-09 1.1199528e-08 1.3386118e-08 -4.2770708e-08 -456.53804 0 307800 -456.53804 -456.53804 -4.2515763e-08 -5.7045624e-08 -6.0962466e-09 -6.4405418e-08 -456.53804 0 307900 -456.53804 -456.53804 8.3530673e-10 3.3840158e-10 6.6624161e-09 -4.4948975e-09 -456.53804 0 307908 -456.53804 -456.53804 -2.2562368e-09 -3.8161791e-09 -2.2570343e-09 -6.9549697e-10 -456.53804 0 Loop time of 9.10291 on 1 procs for 935 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 = -456.534181441 -456.53803544 -456.53803544 Force two-norm initial, final = 0.967243 4.31038e-12 Force max component initial, final = 0.827464 3.12082e-12 Final line search alpha, max atom move = 1 3.12082e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1516 | 7.1516 | 7.1516 | 0.0 | 78.56 Neigh | 0.3112 | 0.3112 | 0.3112 | 0.0 | 3.42 Comm | 0.47459 | 0.47459 | 0.47459 | 0.0 | 5.21 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0.022213 | 0.022213 | 0.022213 | 0.0 | 0.24 Other | | 1.143 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307908 -456.63508 -456.63508 -43.750097 274.62988 251.3825 -657.26267 -456.63508 0 308000 -456.63678 -456.63678 12.532549 31.176866 28.397767 -21.976986 -456.63678 0 308100 -456.63679 -456.63679 -2.3403148 2.9532745 -2.3367245 -7.6374944 -456.63679 0 308200 -456.6368 -456.6368 -0.99509986 -2.293994 0.14204054 -0.83334608 -456.6368 0 308300 -456.6368 -456.6368 0.029074358 0.037021472 0.051144221 -0.0009426204 -456.6368 0 308378 -456.6368 -456.6368 0.00048104174 -0.0032294215 0.0041733669 0.00049917981 -456.6368 0 Loop time of 4.85773 on 1 procs for 470 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 = -456.635081627 -456.636796383 -456.636796383 Force two-norm initial, final = 0.664865 9.34551e-06 Force max component initial, final = 0.537582 3.41318e-06 Final line search alpha, max atom move = 1 3.41318e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9811 | 3.9811 | 3.9811 | 0.0 | 81.95 Neigh | 0.4131 | 0.4131 | 0.4131 | 0.0 | 8.50 Comm | 0.15294 | 0.15294 | 0.15294 | 0.0 | 3.15 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.02 Other | | 0.3095 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308378 -456.69157 -456.69157 -51.891808 -83.158671 372.22447 -444.74123 -456.69157 0 308400 -456.69211 -456.69211 7.4029571 10.111362 10.235019 1.8624902 -456.69211 0 308500 -456.69217 -456.69217 4.3485569 13.075256 14.232998 -14.262583 -456.69217 0 308600 -456.69217 -456.69217 0.44569932 1.9837307 -2.4178347 1.7712019 -456.69217 0 308700 -456.69217 -456.69217 0.027607921 -0.010888028 0.12123527 -0.027523474 -456.69217 0 308756 -456.69217 -456.69217 -0.00051734388 0.011269139 0.018605327 -0.031426498 -456.69217 0 Loop time of 4.01043 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 = -456.691574263 -456.692170645 -456.692170645 Force two-norm initial, final = 0.499129 3.43515e-05 Force max component initial, final = 0.363745 2.57055e-05 Final line search alpha, max atom move = 1 2.57055e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8996 | 2.8996 | 2.8996 | 0.0 | 72.30 Neigh | 0.5476 | 0.5476 | 0.5476 | 0.0 | 13.65 Comm | 0.16474 | 0.16474 | 0.16474 | 0.0 | 4.11 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.02 Other | | 0.3976 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308756 -456.70107 -456.70107 43.329549 -286.34369 425.7162 -9.3838683 -456.70107 0 308800 -456.70117 -456.70117 -19.25746 -15.849185 -46.151899 4.2287047 -456.70117 0 308900 -456.70118 -456.70118 3.6697624 6.6036227 -0.36585426 4.7715188 -456.70118 0 309000 -456.70118 -456.70118 -0.20540817 -1.1215238 -0.45047117 0.95577041 -456.70118 0 309100 -456.70118 -456.70118 0.49765913 2.3029941 -0.35325302 -0.4567637 -456.70118 0 309200 -456.70118 -456.70118 -0.049687871 0.074088484 -0.23919252 0.016040428 -456.70118 0 309300 -456.70118 -456.70118 -0.0010238297 -0.0028041513 0.001630473 -0.0018978107 -456.70118 0 309400 -456.70118 -456.70118 0.0001130532 0.00025330895 -0.00014758061 0.00023343125 -456.70118 0 309485 -456.70118 -456.70118 3.3131245e-06 3.1970452e-06 3.6265416e-06 3.1157867e-06 -456.70118 0 Loop time of 7.16741 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 = -456.701067265 -456.701182148 -456.701182148 Force two-norm initial, final = 0.421809 2.66872e-08 Force max component initial, final = 0.348174 7.42195e-09 Final line search alpha, max atom move = 1 7.42195e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0047 | 6.0047 | 6.0047 | 0.0 | 83.78 Neigh | 0.25498 | 0.25498 | 0.25498 | 0.0 | 3.56 Comm | 0.32001 | 0.32001 | 0.32001 | 0.0 | 4.46 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.021943 | 0.021943 | 0.021943 | 0.0 | 0.31 Other | | 0.5655 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309485 -456.66876 -456.66876 32.349266 -595.19772 391.20448 301.04103 -456.66876 0 309500 -456.66905 -456.66905 -8.2874653 -19.157349 4.954873 -10.65992 -456.66905 0 309600 -456.66909 -456.66909 6.5024226 3.6217622 9.2451374 6.6403682 -456.66909 0 309700 -456.66909 -456.66909 -0.92111347 3.2527399 -4.8919043 -1.1241759 -456.66909 0 309800 -456.66909 -456.66909 0.81781378 0.26301584 1.134255 1.0561705 -456.66909 0 309900 -456.66909 -456.66909 0.13887296 0.0065839778 0.13998634 0.27004856 -456.66909 0 310000 -456.66909 -456.66909 0.13904403 -0.037544995 0.4539788 0.00069828645 -456.66909 0 310093 -456.66909 -456.66909 -0.07836386 -0.12640967 -0.057663806 -0.051018101 -456.66909 0 Loop time of 5.92185 on 1 procs for 608 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 = -456.66876168 -456.66909352 -456.66909352 Force two-norm initial, final = 0.638563 0.0001279 Force max component initial, final = 0.486796 0.000103415 Final line search alpha, max atom move = 1 0.000103415 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3063 | 5.3063 | 5.3063 | 0.0 | 89.60 Neigh | 0.14709 | 0.14709 | 0.14709 | 0.0 | 2.48 Comm | 0.1163 | 0.1163 | 0.1163 | 0.0 | 1.96 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.02 Other | | 0.3508 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310093 -456.60486 -456.60486 63.051965 -722.99442 354.97083 557.17948 -456.60486 0 310100 -456.6056 -456.6056 12.791411 -44.84345 260.74748 -177.5298 -456.6056 0 310200 -456.60587 -456.60587 -8.7654588 -5.7552658 -10.727121 -9.8139896 -456.60587 0 310300 -456.60587 -456.60587 0.91865783 -0.96431271 0.078025026 3.6422612 -456.60587 0 310400 -456.60587 -456.60587 1.4164957 2.6858983 1.2832601 0.2803288 -456.60587 0 310500 -456.60587 -456.60587 0.38328431 0.84611454 0.42549914 -0.12176075 -456.60587 0 310600 -456.60587 -456.60587 0.009547036 0.026903695 0.010065527 -0.0083281143 -456.60587 0 310700 -456.60587 -456.60587 0.00038399041 0.0003521863 0.00042646434 0.00037332059 -456.60587 0 310800 -456.60587 -456.60587 9.2675805e-06 9.4067133e-06 9.1916906e-06 9.2043376e-06 -456.60587 0 310900 -456.60587 -456.60587 1.0297532e-08 1.1462522e-09 1.6552632e-08 1.3193711e-08 -456.60587 0 310966 -456.60587 -456.60587 1.0197736e-08 1.1692066e-08 -3.879308e-09 2.2780448e-08 -456.60587 0 Loop time of 8.49328 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 = -456.60485604 -456.605873712 -456.605873712 Force two-norm initial, final = 0.820167 2.24207e-11 Force max component initial, final = 0.591329 1.86297e-11 Final line search alpha, max atom move = 1 1.86297e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2972 | 7.2972 | 7.2972 | 0.0 | 85.92 Neigh | 0.27536 | 0.27536 | 0.27536 | 0.0 | 3.24 Comm | 0.34393 | 0.34393 | 0.34393 | 0.0 | 4.05 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.00 Modify | 0.022188 | 0.022188 | 0.022188 | 0.0 | 0.26 Other | | 0.5543 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310966 -456.52704 -456.52704 162.72169 -69.128192 -207.00592 764.29918 -456.52704 0 311000 -456.52834 -456.52834 -3.2106629 -59.162489 26.248422 23.282079 -456.52834 0 311100 -456.52845 -456.52845 0.82141172 2.1873308 0.37777335 -0.10086894 -456.52845 0 311200 -456.52845 -456.52845 1.9037492 -0.26644073 3.8383186 2.1393697 -456.52845 0 311300 -456.52845 -456.52845 0.59778698 1.8306798 0.65802811 -0.69534695 -456.52845 0 311400 -456.52845 -456.52845 -0.088616677 0.050883555 -0.045031364 -0.27170222 -456.52845 0 311500 -456.52845 -456.52845 -0.067291735 -0.052244802 -0.14547377 -0.0041566375 -456.52845 0 311600 -456.52845 -456.52845 0.0047297433 -0.0022357829 -0.0025812267 0.01900624 -456.52845 0 311700 -456.52845 -456.52845 -0.060523029 -0.063055267 -0.069237508 -0.049276311 -456.52845 0 311763 -456.52845 -456.52845 1.9047153e-05 1.6495403e-05 1.7520876e-05 2.3125182e-05 -456.52845 0 Loop time of 7.81176 on 1 procs for 797 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 = -456.527042044 -456.528448114 -456.528448114 Force two-norm initial, final = 0.683387 3.25366e-08 Force max component initial, final = 0.625137 1.8913e-08 Final line search alpha, max atom move = 1 1.8913e-08 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6058 | 6.6058 | 6.6058 | 0.0 | 84.56 Neigh | 0.33292 | 0.33292 | 0.33292 | 0.0 | 4.26 Comm | 0.26669 | 0.26669 | 0.26669 | 0.0 | 3.41 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.0015569 | 0.0015569 | 0.0015569 | 0.0 | 0.02 Other | | 0.6045 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311763 -456.42707 -456.42707 173.10887 -810.92839 337.29356 992.96145 -456.42707 0 311800 -456.42944 -456.42944 -10.915738 -15.583091 -21.756459 4.5923361 -456.42944 0 311900 -456.42954 -456.42954 0.32237476 0.93687371 -0.33023129 0.36048186 -456.42954 0 312000 -456.42954 -456.42954 -0.38414048 -0.27637666 -0.52517883 -0.35086596 -456.42954 0 312050 -456.42954 -456.42954 0.024785311 0.091797546 0.025201275 -0.042642887 -456.42954 0 Loop time of 3.0349 on 1 procs for 287 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.427069295 -456.429542075 -456.429542075 Force two-norm initial, final = 1.11886 8.58054e-05 Force max component initial, final = 0.812259 7.51254e-05 Final line search alpha, max atom move = 1 7.51254e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.326 | 2.326 | 2.326 | 0.0 | 76.64 Neigh | 0.30983 | 0.30983 | 0.30983 | 0.0 | 10.21 Comm | 0.12176 | 0.12176 | 0.12176 | 0.0 | 4.01 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.02 Other | | 0.2766 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312050 -456.31795 -456.31795 165.94671 -833.03876 246.14462 1084.7343 -456.31795 0 312100 -456.32064 -456.32064 14.077963 33.846066 9.2120959 -0.82427287 -456.32064 0 312200 -456.32073 -456.32073 0.046252143 1.1187839 2.6965806 -3.6766081 -456.32073 0 312300 -456.32073 -456.32073 0.5878558 0.37318823 0.9908323 0.39954688 -456.32073 0 312400 -456.32073 -456.32073 -0.35051173 0.16092234 -0.17060378 -1.0418538 -456.32073 0 312500 -456.32073 -456.32073 -0.039305752 0.040500612 -0.19582047 0.037402606 -456.32073 0 312600 -456.32073 -456.32073 -0.0043989511 0.0065968537 -0.021310784 0.0015170767 -456.32073 0 312700 -456.32073 -456.32073 -0.00039482223 0.0002488321 -0.0011830368 -0.00025026202 -456.32073 0 312800 -456.32073 -456.32073 -8.3676838e-08 8.1494841e-07 8.7732296e-07 -1.9433019e-06 -456.32073 0 312806 -456.32073 -456.32073 6.7775212e-05 5.6782042e-05 4.9076367e-05 9.7467227e-05 -456.32073 0 Loop time of 7.40163 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 = -456.317946681 -456.320733922 -456.320733922 Force two-norm initial, final = 1.1752 1.01042e-07 Force max component initial, final = 0.887442 7.9726e-08 Final line search alpha, max atom move = 1 7.9726e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2127 | 6.2127 | 6.2127 | 0.0 | 83.94 Neigh | 0.29317 | 0.29317 | 0.29317 | 0.0 | 3.96 Comm | 0.26005 | 0.26005 | 0.26005 | 0.0 | 3.51 Output | 0.016622 | 0.016622 | 0.016622 | 0.0 | 0.22 Modify | 0.001467 | 0.001467 | 0.001467 | 0.0 | 0.02 Other | | 0.6176 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312806 -456.20931 -456.20931 232.33009 -751.58431 343.6608 1104.9138 -456.20931 0 312900 -456.2121 -456.2121 17.486523 24.22444 9.2165171 19.01861 -456.2121 0 313000 -456.21211 -456.21211 -0.90658181 -0.95263458 -1.5796739 -0.18743694 -456.21211 0 313100 -456.21211 -456.21211 -0.12784762 -0.073622522 0.18342138 -0.4933417 -456.21211 0 313200 -456.21211 -456.21211 9.2403705e-05 0.00023293798 -9.2176043e-05 0.00013644918 -456.21211 0 313300 -456.21211 -456.21211 5.2071464e-07 5.5744906e-07 4.4783103e-07 5.5686382e-07 -456.21211 0 313400 -456.21211 -456.21211 3.1980786e-08 7.5533755e-09 4.2647116e-08 4.5741866e-08 -456.21211 0 313436 -456.21211 -456.21211 6.2427357e-08 8.6954636e-08 4.1003656e-08 5.9323781e-08 -456.21211 0 Loop time of 6.14937 on 1 procs for 630 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 = -456.209306578 -456.212110471 -456.212110471 Force two-norm initial, final = 1.1681 9.8525e-11 Force max component initial, final = 0.904049 7.11769e-11 Final line search alpha, max atom move = 1 7.11769e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2319 | 5.2319 | 5.2319 | 0.0 | 85.08 Neigh | 0.13882 | 0.13882 | 0.13882 | 0.0 | 2.26 Comm | 0.277 | 0.277 | 0.277 | 0.0 | 4.50 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0012448 | 0.0012448 | 0.0012448 | 0.0 | 0.02 Other | | 0.5001 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313436 -456.11074 -456.11074 276.55447 -502.56814 296.63214 1035.5994 -456.11074 0 313500 -456.11306 -456.11306 -39.658425 -9.4514021 -24.682287 -84.841585 -456.11306 0 313600 -456.11312 -456.11312 -0.26651954 -0.37813363 0.085303594 -0.5067286 -456.11312 0 313700 -456.11312 -456.11312 -0.8689707 -1.5574694 -0.33846949 -0.71097321 -456.11312 0 313800 -456.11312 -456.11312 -0.02056841 -0.39024706 0.9658184 -0.63727657 -456.11312 0 313900 -456.11312 -456.11312 -0.003667713 -0.019668158 0.01072825 -0.0020632306 -456.11312 0 314000 -456.11312 -456.11312 -0.0099084227 0.0029626048 -0.017183136 -0.015504736 -456.11312 0 314100 -456.11312 -456.11312 -0.0015795068 -0.0027156126 -0.0028347593 0.00081185157 -456.11312 0 314200 -456.11312 -456.11312 2.1627402e-08 -1.3479403e-06 -2.0597121e-06 3.4725347e-06 -456.11312 0 314300 -456.11312 -456.11312 -5.4654608e-08 -5.7007979e-08 -4.7004111e-08 -5.9951732e-08 -456.11312 0 314314 -456.11312 -456.11312 -2.8553386e-08 -5.2121678e-08 -6.1284658e-09 -2.7410015e-08 -456.11312 0 Loop time of 8.58501 on 1 procs for 878 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 = -456.110741316 -456.113116166 -456.113116166 Force two-norm initial, final = 1.01177 5.25097e-11 Force max component initial, final = 0.847461 4.26677e-11 Final line search alpha, max atom move = 1 4.26677e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3698 | 7.3698 | 7.3698 | 0.0 | 85.84 Neigh | 0.34682 | 0.34682 | 0.34682 | 0.0 | 4.04 Comm | 0.20178 | 0.20178 | 0.20178 | 0.0 | 2.35 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.00 Modify | 0.0017703 | 0.0017703 | 0.0017703 | 0.0 | 0.02 Other | | 0.6645 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25019 ave 25019 max 25019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25019 Ave neighs/atom = 215.681 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314314 -456.0279 -456.0279 181.79873 -550.10119 238.81764 856.67975 -456.0279 0 314400 -456.02951 -456.02951 1.8281373 2.5339517 3.0353707 -0.08491051 -456.02951 0 314500 -456.02951 -456.02951 -0.40067926 2.0004769 1.1320988 -4.3346135 -456.02951 0 314600 -456.02951 -456.02951 0.0010232871 0.97001866 0.26529404 -1.2322428 -456.02951 0 314700 -456.02951 -456.02951 -0.10490799 -0.14349251 -0.064976247 -0.10625521 -456.02951 0 314800 -456.02951 -456.02951 0.00047253228 0.00038884801 0.00055123216 0.00047751666 -456.02951 0 314840 -456.02951 -456.02951 0.00049349064 0.0012545206 0.00024894842 -2.2997116e-05 -456.02951 0 Loop time of 5.16953 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 = -456.027897313 -456.029512535 -456.029512535 Force two-norm initial, final = 0.885682 1.05428e-06 Force max component initial, final = 0.701168 1.0271e-06 Final line search alpha, max atom move = 1 1.0271e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.407 | 4.407 | 4.407 | 0.0 | 85.25 Neigh | 0.15146 | 0.15146 | 0.15146 | 0.0 | 2.93 Comm | 0.14886 | 0.14886 | 0.14886 | 0.0 | 2.88 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.02 Other | | 0.461 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314840 -455.96434 -455.96434 142.09672 -400.29261 176.75507 649.82771 -455.96434 0 314900 -455.96523 -455.96523 14.329623 44.330191 -28.889195 27.547872 -455.96523 0 315000 -455.96525 -455.96525 -2.0411193 -2.4041921 -2.4104979 -1.308668 -455.96525 0 315100 -455.96525 -455.96525 0.02376013 0.023832205 0.052895049 -0.0054468636 -455.96525 0 315188 -455.96525 -455.96525 0.011101728 0.010174526 0.0082772109 0.014853448 -455.96525 0 Loop time of 3.53219 on 1 procs for 348 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 = -455.964335435 -455.965249104 -455.965249104 Force two-norm initial, final = 0.663608 2.79914e-05 Force max component initial, final = 0.531929 1.21579e-05 Final line search alpha, max atom move = 1 1.21579e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9459 | 2.9459 | 2.9459 | 0.0 | 83.40 Neigh | 0.25315 | 0.25315 | 0.25315 | 0.0 | 7.17 Comm | 0.082751 | 0.082751 | 0.082751 | 0.0 | 2.34 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.02 Other | | 0.2495 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315188 -455.92322 -455.92322 63.35805 -280.10039 70.718826 399.45572 -455.92322 0 315200 -455.9235 -455.9235 84.367055 43.274318 84.152164 125.67468 -455.9235 0 315300 -455.92356 -455.92356 10.562489 7.5380349 16.915769 7.2336637 -455.92356 0 315400 -455.92356 -455.92356 -0.21548299 0.32118073 -0.11170911 -0.85592059 -455.92356 0 315500 -455.92356 -455.92356 0.49865344 -1.8990637 0.88007546 2.5149486 -455.92356 0 315600 -455.92356 -455.92356 0.0068841145 0.0094459917 0.027507463 -0.016301112 -455.92356 0 315700 -455.92356 -455.92356 0.00038179745 0.0011356185 -0.0027062007 0.0027159745 -455.92356 0 315732 -455.92356 -455.92356 0.0003562739 -0.0014576556 0.00071346835 0.001813009 -455.92356 0 Loop time of 5.31125 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.923218159 -455.923563713 -455.923563713 Force two-norm initial, final = 0.416667 2.14491e-06 Force max component initial, final = 0.327013 1.48414e-06 Final line search alpha, max atom move = 1 1.48414e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4736 | 4.4736 | 4.4736 | 0.0 | 84.23 Neigh | 0.20667 | 0.20667 | 0.20667 | 0.0 | 3.89 Comm | 0.1494 | 0.1494 | 0.1494 | 0.0 | 2.81 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.02 Other | | 0.4803 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315732 -455.90738 -455.90738 -86.289433 -124.43399 -5.5647435 -128.86956 -455.90738 0 315800 -455.90747 -455.90747 -0.30696167 -5.8744604 7.5189392 -2.5653638 -455.90747 0 315900 -455.90748 -455.90748 -0.0225325 -0.84427732 0.37622101 0.40045882 -455.90748 0 316000 -455.90749 -455.90749 0.64987231 0.91247203 0.79336793 0.24377696 -455.90749 0 316100 -455.90749 -455.90749 0.28589512 -0.30870235 0.86377269 0.30261503 -455.90749 0 316200 -455.90749 -455.90749 0.00054735132 -0.00062177849 0.00099040142 0.001273431 -455.90749 0 316203 -455.90749 -455.90749 0.00091664441 0.0012422076 -0.0037312727 0.0052389983 -455.90749 0 Loop time of 4.64453 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 = -455.907381818 -455.907485512 -455.907485512 Force two-norm initial, final = 0.151401 6.78962e-06 Force max component initial, final = 0.105504 4.28902e-06 Final line search alpha, max atom move = 1 4.28902e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7421 | 3.7421 | 3.7421 | 0.0 | 80.57 Neigh | 0.22181 | 0.22181 | 0.22181 | 0.0 | 4.78 Comm | 0.068578 | 0.068578 | 0.068578 | 0.0 | 1.48 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.02 Other | | 0.6108 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316203 -455.91709 -455.91709 17.00092 148.98859 9.1791682 -107.165 -455.91709 0 316300 -455.91714 -455.91714 0.092508279 -1.389797 1.9767612 -0.30943938 -455.91714 0 316400 -455.91714 -455.91714 0.41972391 1.2921961 -1.0818887 1.0488643 -455.91714 0 316500 -455.91714 -455.91714 0.078274473 0.32465708 0.025841347 -0.11567501 -455.91714 0 316600 -455.91714 -455.91714 -0.0020000003 0.0024233227 -0.003502828 -0.0049204956 -455.91714 0 316700 -455.91714 -455.91714 -3.556444e-05 0.00015622163 -0.00016107229 -0.00010184266 -455.91714 0 316800 -455.91714 -455.91714 -4.6557033e-07 1.3124852e-07 -5.5833265e-07 -9.6962685e-07 -455.91714 0 316852 -455.91714 -455.91714 -1.7808464e-06 -1.3156969e-06 -7.2922207e-06 3.2653784e-06 -455.91714 0 Loop time of 6.14696 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 = -455.917094 -455.917137143 -455.917137143 Force two-norm initial, final = 0.155204 6.7054e-09 Force max component initial, final = 0.121969 5.96982e-09 Final line search alpha, max atom move = 1 5.96982e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3408 | 5.3408 | 5.3408 | 0.0 | 86.89 Neigh | 0.072952 | 0.072952 | 0.072952 | 0.0 | 1.19 Comm | 0.14868 | 0.14868 | 0.14868 | 0.0 | 2.42 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.001276 | 0.001276 | 0.001276 | 0.0 | 0.02 Other | | 0.583 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316852 -455.95338 -455.95338 -199.37893 187.27347 -66.621107 -718.78916 -455.95338 0 316900 -455.95399 -455.95399 -11.162448 11.187262 -5.5164679 -39.158139 -455.95399 0 317000 -455.95403 -455.95403 -0.53794633 3.9819656 -1.6526626 -3.943142 -455.95403 0 317100 -455.95404 -455.95404 -0.19247386 0.9557966 -3.0032184 1.4700003 -455.95404 0 317200 -455.95404 -455.95404 -0.58240391 -2.0693049 -0.75328792 1.0753811 -455.95404 0 317300 -455.95404 -455.95404 -0.0027886467 -0.01900685 0.036684681 -0.026043772 -455.95404 0 317363 -455.95404 -455.95404 0.0024737573 0.0029293495 -0.016061423 0.020553345 -455.95404 0 Loop time of 5.12587 on 1 procs for 511 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.953375547 -455.954035652 -455.954035652 Force two-norm initial, final = 0.622123 2.18586e-05 Force max component initial, final = 0.588437 1.68269e-05 Final line search alpha, max atom move = 1 1.68269e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2925 | 4.2925 | 4.2925 | 0.0 | 83.74 Neigh | 0.15993 | 0.15993 | 0.15993 | 0.0 | 3.12 Comm | 0.21012 | 0.21012 | 0.21012 | 0.0 | 4.10 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.02 Other | | 0.4621 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25079 ave 25079 max 25079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25079 Ave neighs/atom = 216.198 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317363 -456.01408 -456.01408 -123.84942 378.40605 -126.26772 -623.68658 -456.01408 0 317400 -456.015 -456.015 14.391471 -12.850631 29.869772 26.155272 -456.015 0 317500 -456.01506 -456.01506 3.911897 6.0803008 7.4111383 -1.7557481 -456.01506 0 317600 -456.01507 -456.01507 0.059491397 0.21668816 0.032758577 -0.070972551 -456.01507 0 317700 -456.01507 -456.01507 0.0089166742 0.0084991021 0.0090349547 0.0092159658 -456.01507 0 317800 -456.01507 -456.01507 -3.7682446e-06 -8.8971091e-06 2.0266256e-06 -4.4342503e-06 -456.01507 0 317900 -456.01507 -456.01507 1.1525967e-08 8.0244144e-08 1.5494061e-07 -2.0060685e-07 -456.01507 0 317999 -456.01507 -456.01507 -7.4452509e-09 -1.1721837e-08 5.8736317e-09 -1.6487547e-08 -456.01507 0 Loop time of 6.27479 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 = -456.014081365 -456.015065068 -456.015065068 Force two-norm initial, final = 0.629454 1.82085e-11 Force max component initial, final = 0.510517 1.34965e-11 Final line search alpha, max atom move = 1 1.34965e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.12 | 5.12 | 5.12 | 0.0 | 81.60 Neigh | 0.19085 | 0.19085 | 0.19085 | 0.0 | 3.04 Comm | 0.26906 | 0.26906 | 0.26906 | 0.0 | 4.29 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.0012429 | 0.0012429 | 0.0012429 | 0.0 | 0.02 Other | | 0.6934 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317999 -456.09607 -456.09607 -168.78282 593.77069 -270.49558 -829.62359 -456.09607 0 318000 -456.09624 -456.09624 143.23179 196.54836 29.152376 203.99464 -456.09624 0 318100 -456.09769 -456.09769 -4.7472794 -13.311308 -8.2161067 7.285576 -456.09769 0 318200 -456.0977 -456.0977 0.48622571 0.3131103 -1.3550112 2.500578 -456.0977 0 318300 -456.0977 -456.0977 -1.826704 -1.4934063 -3.0341238 -0.95258189 -456.0977 0 318400 -456.0977 -456.0977 -1.7719841 -2.1697135 -1.429232 -1.7170067 -456.0977 0 318500 -456.0977 -456.0977 0.031013164 -0.15115 0.19159407 0.052595423 -456.0977 0 318600 -456.0977 -456.0977 -4.3556631e-05 0.0046732289 -0.0016063588 -0.00319754 -456.0977 0 318700 -456.0977 -456.0977 2.8230589e-06 -4.1332143e-06 -7.2349112e-06 1.9837302e-05 -456.0977 0 318800 -456.0977 -456.0977 -4.220457e-08 -3.435283e-08 -6.1769631e-08 -3.0491248e-08 -456.0977 0 318885 -456.0977 -456.0977 1.0445358e-09 7.1345071e-09 -3.6571512e-09 -3.437485e-10 -456.0977 0 Loop time of 8.69831 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 = -456.096068643 -456.097697188 -456.097697188 Force two-norm initial, final = 0.89257 1.3578e-11 Force max component initial, final = 0.679003 5.83732e-12 Final line search alpha, max atom move = 1 5.83732e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5125 | 7.5125 | 7.5125 | 0.0 | 86.37 Neigh | 0.26288 | 0.26288 | 0.26288 | 0.0 | 3.02 Comm | 0.32023 | 0.32023 | 0.32023 | 0.0 | 3.68 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0017588 | 0.0017588 | 0.0017588 | 0.0 | 0.02 Other | | 0.6006 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318885 -456.19517 -456.19517 -267.33594 531.84916 -330.71447 -1003.1425 -456.19517 0 318900 -456.19712 -456.19712 -48.417722 -85.021144 46.755542 -106.98757 -456.19712 0 319000 -456.19754 -456.19754 -2.2968166 -5.1009827 3.3907882 -5.1802553 -456.19754 0 319100 -456.19755 -456.19755 0.39446486 0.24190979 0.48611973 0.45536507 -456.19755 0 319200 -456.19755 -456.19755 0.15663365 -0.065230424 0.27568628 0.25944509 -456.19755 0 319271 -456.19755 -456.19755 -0.00073865165 -0.00065840005 -0.0092122636 0.0076547087 -456.19755 0 Loop time of 3.95823 on 1 procs for 386 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 = -456.195172003 -456.197545781 -456.197545781 Force two-norm initial, final = 1.00506 1.46275e-05 Force max component initial, final = 0.820923 7.53852e-06 Final line search alpha, max atom move = 1 7.53852e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9232 | 2.9232 | 2.9232 | 0.0 | 73.85 Neigh | 0.31775 | 0.31775 | 0.31775 | 0.0 | 8.03 Comm | 0.1468 | 0.1468 | 0.1468 | 0.0 | 3.71 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.017125 | 0.017125 | 0.017125 | 0.0 | 0.43 Other | | 0.5532 | | | 13.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319271 -456.3046 -456.3046 -286.93167 637.44205 -354.61136 -1143.6257 -456.3046 0 319300 -456.30738 -456.30738 18.894436 75.436373 -56.020356 37.267291 -456.30738 0 319400 -456.30757 -456.30757 -5.7401968 -9.0506044 -2.5782711 -5.5917147 -456.30757 0 319500 -456.30758 -456.30758 -0.81405705 -2.7296893 0.42368281 -0.13616461 -456.30758 0 319600 -456.30758 -456.30758 0.055838401 -1.0943486 1.6707974 -0.4089336 -456.30758 0 319700 -456.30758 -456.30758 -0.026296784 -0.16986201 -0.01608377 0.10705542 -456.30758 0 319743 -456.30758 -456.30758 0.0093418451 0.0023057311 0.015726349 0.0099934559 -456.30758 0 Loop time of 4.85402 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 = -456.304604674 -456.307577579 -456.307577579 Force two-norm initial, final = 1.1484 1.82968e-05 Force max component initial, final = 0.935725 1.28669e-05 Final line search alpha, max atom move = 1 1.28669e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5345 | 3.5345 | 3.5345 | 0.0 | 72.82 Neigh | 0.48549 | 0.48549 | 0.48549 | 0.0 | 10.00 Comm | 0.16851 | 0.16851 | 0.16851 | 0.0 | 3.47 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.02 Other | | 0.6643 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319743 -456.41583 -456.41583 -224.95837 708.34989 -258.32772 -1124.8973 -456.41583 0 319800 -456.41901 -456.41901 55.368361 77.22729 29.740884 59.136909 -456.41901 0 319900 -456.41912 -456.41912 -5.7586252 -7.8490349 -9.6110349 0.18419415 -456.41912 0 320000 -456.41912 -456.41912 -0.4376119 1.2921061 -4.3296316 1.7246899 -456.41912 0 320100 -456.41912 -456.41912 -0.073581576 -0.23807033 -0.1472531 0.1645787 -456.41912 0 320200 -456.41912 -456.41912 0.034437115 -0.32772895 0.12258227 0.30845802 -456.41912 0 320300 -456.41912 -456.41912 0.0057735164 0.074261951 -0.047698505 -0.0092428972 -456.41912 0 320400 -456.41912 -456.41912 0.001036302 -0.0090235974 0.0067496404 0.005382863 -456.41912 0 320482 -456.41912 -456.41912 0.0021469529 -0.0038938998 -0.0040719724 0.014406731 -456.41912 0 Loop time of 7.45192 on 1 procs for 739 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.415831114 -456.419121632 -456.419121632 Force two-norm initial, final = 1.14551 1.27017e-05 Force max component initial, final = 0.920231 1.17875e-05 Final line search alpha, max atom move = 1 1.17875e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7115 | 5.7115 | 5.7115 | 0.0 | 76.65 Neigh | 0.44266 | 0.44266 | 0.44266 | 0.0 | 5.94 Comm | 0.383 | 0.383 | 0.383 | 0.0 | 5.14 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.0014226 | 0.0014226 | 0.0014226 | 0.0 | 0.02 Other | | 0.913 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320482 -456.51899 -456.51899 -237.7306 682.99919 -409.68392 -986.50707 -456.51899 0 320500 -456.52115 -456.52115 45.075457 -7.9525732 130.00898 13.16996 -456.52115 0 320600 -456.52175 -456.52175 19.335487 6.04063 56.305596 -4.3397641 -456.52175 0 320700 -456.52177 -456.52177 0.52567835 -3.3728699 12.295498 -7.345593 -456.52177 0 320800 -456.52177 -456.52177 0.23981333 0.96187893 0.33812488 -0.58056382 -456.52177 0 320900 -456.52177 -456.52177 -0.063891171 -0.090572846 -0.018728379 -0.08237229 -456.52177 0 321000 -456.52177 -456.52177 -3.6529981e-05 0.00041035297 -0.00039429488 -0.00012564803 -456.52177 0 321018 -456.52177 -456.52177 -3.1845407e-05 -5.1879089e-05 -4.9121436e-05 5.4643029e-06 -456.52177 0 Loop time of 5.60929 on 1 procs for 536 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 = -456.5189893 -456.521772046 -456.521772046 Force two-norm initial, final = 1.07168 1.01469e-07 Force max component initial, final = 0.806857 4.24098e-08 Final line search alpha, max atom move = 1 4.24098e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5499 | 4.5499 | 4.5499 | 0.0 | 81.11 Neigh | 0.37314 | 0.37314 | 0.37314 | 0.0 | 6.65 Comm | 0.30822 | 0.30822 | 0.30822 | 0.0 | 5.49 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.02 Other | | 0.3768 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 90 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321018 -456.6018 -456.6018 -195.51598 612.7247 -413.7632 -785.50944 -456.6018 0 321100 -456.60342 -456.60342 -11.112619 16.854828 -20.262314 -29.930372 -456.60342 0 321200 -456.60343 -456.60343 0.067577427 -0.55155328 1.6807024 -0.92641683 -456.60343 0 321300 -456.60343 -456.60343 -0.17432121 -0.53416636 -0.39492858 0.40613131 -456.60343 0 321400 -456.60343 -456.60343 0.64636753 1.155442 0.44197086 0.3416897 -456.60343 0 321500 -456.60343 -456.60343 0.0012957818 0.0015724926 -0.016213246 0.018528099 -456.60343 0 321600 -456.60343 -456.60343 -0.00047439217 -0.00082593601 -0.00038918593 -0.00020805455 -456.60343 0 321700 -456.60343 -456.60343 -2.2435972e-05 -3.2524649e-05 8.8620058e-06 -4.3645273e-05 -456.60343 0 321761 -456.60343 -456.60343 1.709989e-07 6.9525832e-08 2.4981956e-07 1.936513e-07 -456.60343 0 Loop time of 7.29857 on 1 procs for 743 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 = -456.601801358 -456.603432428 -456.603432428 Force two-norm initial, final = 0.908619 5.06774e-09 Force max component initial, final = 0.642332 1.12986e-09 Final line search alpha, max atom move = 1 1.12986e-09 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7869 | 5.7869 | 5.7869 | 0.0 | 79.29 Neigh | 0.30429 | 0.30429 | 0.30429 | 0.0 | 4.17 Comm | 0.27856 | 0.27856 | 0.27856 | 0.0 | 3.82 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0014725 | 0.0014725 | 0.0014725 | 0.0 | 0.02 Other | | 0.9271 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321761 -456.65167 -456.65167 -34.534803 678.20193 -339.495 -442.31134 -456.65167 0 321800 -456.65225 -456.65225 -4.9919227 -7.6589806 -1.3996709 -5.9171166 -456.65225 0 321900 -456.65229 -456.65229 -0.52381197 -0.98857726 -0.092357545 -0.49050112 -456.65229 0 322000 -456.65229 -456.65229 0.039430504 -0.78125081 0.6475663 0.25197603 -456.65229 0 322100 -456.65229 -456.65229 0.03794876 0.035067019 0.073529962 0.0052492993 -456.65229 0 322200 -456.65229 -456.65229 3.8845241e-07 7.8518735e-05 -9.1169201e-06 -6.8236457e-05 -456.65229 0 322300 -456.65229 -456.65229 4.1906963e-08 4.7663971e-08 3.2459454e-08 4.5597464e-08 -456.65229 0 322400 -456.65229 -456.65229 2.690125e-08 6.2152099e-08 2.0420778e-08 -1.8691268e-09 -456.65229 0 322447 -456.65229 -456.65229 -1.4558027e-09 1.4311475e-09 -1.9315467e-09 -3.867009e-09 -456.65229 0 Loop time of 6.75907 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 = -456.651671493 -456.652293868 -456.652293868 Force two-norm initial, final = 0.729025 4.85386e-12 Force max component initial, final = 0.554518 3.16212e-12 Final line search alpha, max atom move = 1 3.16212e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3962 | 5.3962 | 5.3962 | 0.0 | 79.84 Neigh | 0.11799 | 0.11799 | 0.11799 | 0.0 | 1.75 Comm | 0.2314 | 0.2314 | 0.2314 | 0.0 | 3.42 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.00 Modify | 0.0013921 | 0.0013921 | 0.0013921 | 0.0 | 0.02 Other | | 1.012 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322447 -456.65952 -456.65952 49.209733 469.97089 -332.43988 10.098189 -456.65952 0 322500 -456.65963 -456.65963 -12.351719 -12.666438 -0.94443259 -23.444286 -456.65963 0 322600 -456.65964 -456.65964 5.337821 6.0053033 5.8792672 4.1288924 -456.65964 0 322700 -456.65964 -456.65964 -0.69768403 -0.59265456 -0.29874281 -1.2016547 -456.65964 0 322800 -456.65964 -456.65964 -0.028631892 -0.4043576 -0.32648481 0.64494673 -456.65964 0 322900 -456.65964 -456.65964 0.023462001 0.0030468347 0.04521777 0.022121399 -456.65964 0 323000 -456.65964 -456.65964 1.737462e-06 -8.1350866e-06 -1.0432412e-05 2.3779884e-05 -456.65964 0 323100 -456.65964 -456.65964 1.5757919e-06 3.2642848e-07 2.9820214e-06 1.418926e-06 -456.65964 0 323200 -456.65964 -456.65964 1.4795008e-08 4.7009437e-08 -7.9870593e-09 5.3626469e-09 -456.65964 0 323300 -456.65964 -456.65964 3.2363612e-09 3.7775291e-08 2.1665983e-08 -4.9732191e-08 -456.65964 0 323323 -456.65964 -456.65964 -1.2622871e-08 -1.000578e-08 -3.0489686e-08 2.6268534e-09 -456.65964 0 Loop time of 8.41016 on 1 procs for 876 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.65951774 -456.659643241 -456.659643241 Force two-norm initial, final = 0.472586 2.66865e-11 Force max component initial, final = 0.384253 2.49332e-11 Final line search alpha, max atom move = 1 2.49332e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2204 | 7.2204 | 7.2204 | 0.0 | 85.85 Neigh | 0.15056 | 0.15056 | 0.15056 | 0.0 | 1.79 Comm | 0.32489 | 0.32489 | 0.32489 | 0.0 | 3.86 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.018061 | 0.018061 | 0.018061 | 0.0 | 0.21 Other | | 0.6959 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323323 -456.62089 -456.62089 78.809271 180.21797 -318.75315 374.96299 -456.62089 0 323400 -456.62125 -456.62125 -2.4840402 -9.4288298 -3.7862308 5.7629399 -456.62125 0 323500 -456.62126 -456.62126 -0.21587516 0.6620727 -0.92766444 -0.38203373 -456.62126 0 323600 -456.62126 -456.62126 0.14979124 0.69035955 0.55512855 -0.79611439 -456.62126 0 323700 -456.62126 -456.62126 -0.0046632729 0.010492488 -0.025603017 0.0011207096 -456.62126 0 323775 -456.62126 -456.62126 0.0010551206 0.012026027 0.00099298175 -0.0098536469 -456.62126 0 Loop time of 4.47875 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 = -456.620889707 -456.621255244 -456.621255244 Force two-norm initial, final = 0.441683 1.32092e-05 Force max component initial, final = 0.306581 9.83269e-06 Final line search alpha, max atom move = 1 9.83269e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8243 | 3.8243 | 3.8243 | 0.0 | 85.39 Neigh | 0.20721 | 0.20721 | 0.20721 | 0.0 | 4.63 Comm | 0.087732 | 0.087732 | 0.087732 | 0.0 | 1.96 Output | 0.020518 | 0.020518 | 0.020518 | 0.0 | 0.46 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.02 Other | | 0.3381 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323775 -456.53616 -456.53616 172.93432 -181.6913 -292.44289 992.93716 -456.53616 0 323800 -456.53789 -456.53789 -68.019854 -233.36502 -34.912984 64.218441 -456.53789 0 323900 -456.53813 -456.53813 -1.5482428 -10.347516 9.6159669 -3.913179 -456.53813 0 324000 -456.53814 -456.53814 -0.4704355 -1.5097046 -0.37153397 0.46993207 -456.53814 0 324100 -456.53814 -456.53814 -0.27166019 -0.2766061 -0.68786697 0.14949252 -456.53814 0 324200 -456.53814 -456.53814 0.01965041 -0.015914487 0.00090539527 0.073960322 -456.53814 0 324300 -456.53814 -456.53814 -0.00060057453 -0.00022830615 -0.00091647038 -0.00065694707 -456.53814 0 324400 -456.53814 -456.53814 5.0121864e-05 5.2888796e-05 4.2988709e-05 5.4488085e-05 -456.53814 0 324500 -456.53814 -456.53814 8.5014519e-08 6.356595e-07 -2.0105635e-07 -1.795596e-07 -456.53814 0 324543 -456.53814 -456.53814 -3.529089e-08 -1.923587e-08 -5.1631242e-08 -3.5005558e-08 -456.53814 0 Loop time of 7.58692 on 1 procs for 768 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 = -456.536158814 -456.538140579 -456.538140579 Force two-norm initial, final = 0.890337 6.57534e-11 Force max component initial, final = 0.811894 4.22248e-11 Final line search alpha, max atom move = 1 4.22248e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2847 | 6.2847 | 6.2847 | 0.0 | 82.84 Neigh | 0.33055 | 0.33055 | 0.33055 | 0.0 | 4.36 Comm | 0.27314 | 0.27314 | 0.27314 | 0.0 | 3.60 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0015795 | 0.0015795 | 0.0015795 | 0.0 | 0.02 Other | | 0.6966 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324543 -456.41391 -456.41391 283.56797 -318.97538 -112.43572 1282.115 -456.41391 0 324600 -456.41788 -456.41788 124.43259 50.536886 170.34429 152.4166 -456.41788 0 324700 -456.41806 -456.41806 2.1086937 4.6287518 0.25157619 1.4457533 -456.41806 0 324800 -456.41806 -456.41806 -2.2586755 1.2761353 -9.2224099 1.170248 -456.41806 0 324900 -456.41806 -456.41806 0.029133553 -0.40993338 0.14467027 0.35266377 -456.41806 0 325000 -456.41806 -456.41806 0.00049822898 0.0066061182 0.0024551883 -0.0075666195 -456.41806 0 325100 -456.41806 -456.41806 -4.2074952e-05 -0.00011253972 -6.8073143e-05 5.4388005e-05 -456.41806 0 325200 -456.41806 -456.41806 -2.9245558e-08 -8.3595283e-08 -1.038048e-08 6.2390892e-09 -456.41806 0 325300 -456.41806 -456.41806 1.0298245e-08 2.652979e-08 -6.433662e-09 1.0798606e-08 -456.41806 0 325394 -456.41806 -456.41806 4.2222237e-09 8.9207606e-09 2.1861411e-09 1.5597695e-09 -456.41806 0 Loop time of 8.48966 on 1 procs for 851 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 = -456.413910805 -456.418063307 -456.418063307 Force two-norm initial, final = 1.13671 9.02994e-12 Force max component initial, final = 1.04845 7.2979e-12 Final line search alpha, max atom move = 1 7.2979e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.068 | 7.068 | 7.068 | 0.0 | 83.25 Neigh | 0.3932 | 0.3932 | 0.3932 | 0.0 | 4.63 Comm | 0.23028 | 0.23028 | 0.23028 | 0.0 | 2.71 Output | 0.020739 | 0.020739 | 0.020739 | 0.0 | 0.24 Modify | 0.017957 | 0.017957 | 0.017957 | 0.0 | 0.21 Other | | 0.7595 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325394 -456.26549 -456.26549 436.70649 -322.22838 -31.292106 1663.64 -456.26549 0 325400 -456.26923 -456.26923 103.62708 120.84117 84.537445 105.50263 -456.26923 0 325500 -456.27126 -456.27126 -13.868793 3.4532769 -13.902738 -31.15692 -456.27126 0 325600 -456.27128 -456.27128 0.1858424 1.7354065 -1.9551602 0.77728088 -456.27128 0 325700 -456.27128 -456.27128 -0.162758 -0.052981068 -0.26496023 -0.17033271 -456.27128 0 325800 -456.27128 -456.27128 -0.0038059589 0.00054805762 -0.013621239 0.0016553047 -456.27128 0 325862 -456.27128 -456.27128 -7.1922918e-06 8.0820292e-05 -9.7909373e-05 -4.487795e-06 -456.27128 0 Loop time of 4.84989 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 = -456.26548779 -456.271276579 -456.271276579 Force two-norm initial, final = 1.4511 1.80356e-07 Force max component initial, final = 1.36075 8.01017e-08 Final line search alpha, max atom move = 1 8.01017e-08 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0469 | 4.0469 | 4.0469 | 0.0 | 83.44 Neigh | 0.316 | 0.316 | 0.316 | 0.0 | 6.52 Comm | 0.15245 | 0.15245 | 0.15245 | 0.0 | 3.14 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.02 Other | | 0.3334 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325862 -456.101 -456.101 412.89789 -486.58207 -56.916407 1782.1921 -456.101 0 325900 -456.1075 -456.1075 -10.208599 8.7891346 -1.7764005 -37.63853 -456.1075 0 326000 -456.10789 -456.10789 1.6914808 -4.458374 13.844058 -4.311242 -456.10789 0 326100 -456.10791 -456.10791 -0.25691186 -0.06488261 -0.34826252 -0.35759046 -456.10791 0 326200 -456.10791 -456.10791 0.36882876 -0.081566021 -2.1443146 3.3323668 -456.10791 0 326300 -456.10791 -456.10791 -0.0082492801 -0.1020701 0.049080821 0.028241444 -456.10791 0 326400 -456.10791 -456.10791 0.001561114 -0.0083216625 0.015205642 -0.0022006379 -456.10791 0 326500 -456.10791 -456.10791 -2.2296243e-05 0.00012071533 2.4276599e-05 -0.00021188066 -456.10791 0 326577 -456.10791 -456.10791 3.9503395e-05 6.930469e-05 8.7177933e-05 -3.7972437e-05 -456.10791 0 Loop time of 7.38176 on 1 procs for 715 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.100999057 -456.107909867 -456.107909867 Force two-norm initial, final = 1.58435 9.67021e-08 Force max component initial, final = 1.45811 7.13439e-08 Final line search alpha, max atom move = 1 7.13439e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1243 | 6.1243 | 6.1243 | 0.0 | 82.96 Neigh | 0.47633 | 0.47633 | 0.47633 | 0.0 | 6.45 Comm | 0.26579 | 0.26579 | 0.26579 | 0.0 | 3.60 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0014315 | 0.0014315 | 0.0014315 | 0.0 | 0.02 Other | | 0.5137 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326577 -455.93188 -455.93188 397.83094 -590.67471 -9.2810109 1793.4485 -455.93188 0 326600 -455.93841 -455.93841 -125.7884 -210.82105 -49.687577 -116.85656 -455.93841 0 326700 -455.93925 -455.93925 -44.385325 -91.263309 -6.9263456 -34.966321 -455.93925 0 326800 -455.93929 -455.93929 -3.3803377 -4.6582862 -3.1525914 -2.3301355 -455.93929 0 326900 -455.93929 -455.93929 0.50035065 -0.9316556 0.75084122 1.6818663 -455.93929 0 326977 -455.93929 -455.93929 0.026400596 0.059970405 -0.011937607 0.03116899 -455.93929 0 Loop time of 4.3204 on 1 procs for 400 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 = -455.931881643 -455.939294509 -455.939294509 Force two-norm initial, final = 1.61997 9.18447e-05 Force max component initial, final = 1.46778 4.91079e-05 Final line search alpha, max atom move = 1 4.91079e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2561 | 3.2561 | 3.2561 | 0.0 | 75.37 Neigh | 0.48052 | 0.48052 | 0.48052 | 0.0 | 11.12 Comm | 0.16279 | 0.16279 | 0.16279 | 0.0 | 3.77 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.02 Other | | 0.4201 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 102 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326977 -455.7687 -455.7687 390.1952 -616.5155 18.96868 1768.1324 -455.7687 0 327000 -455.77468 -455.77468 -39.008777 -41.738824 -15.593289 -59.694218 -455.77468 0 327100 -455.77523 -455.77523 -14.267893 20.379938 -34.693851 -28.489766 -455.77523 0 327200 -455.77524 -455.77524 0.42426044 -1.6890908 0.95055108 2.011321 -455.77524 0 327300 -455.77524 -455.77524 -0.025121324 -0.18115522 -0.066984429 0.17277567 -455.77524 0 327400 -455.77524 -455.77524 0.0016330977 0.013103731 0.013455486 -0.021659925 -455.77524 0 327500 -455.77524 -455.77524 -5.929073e-07 -8.8110717e-05 8.9473675e-05 -3.1416798e-06 -455.77524 0 327600 -455.77524 -455.77524 -1.9425597e-09 -2.5625169e-07 1.527852e-07 9.7638809e-08 -455.77524 0 327700 -455.77524 -455.77524 1.5998989e-10 3.3021279e-08 -4.4474472e-08 1.1933162e-08 -455.77524 0 327800 -455.77524 -455.77524 3.229469e-09 7.1044051e-09 4.2288515e-09 -1.6448495e-09 -455.77524 0 327816 -455.77524 -455.77524 -3.059717e-09 -5.7124081e-09 4.5602742e-10 -3.9227702e-09 -455.77524 0 Loop time of 8.32012 on 1 procs for 839 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.768695274 -455.775242267 -455.775242267 Force two-norm initial, final = 1.60445 7.19938e-12 Force max component initial, final = 1.44751 4.67883e-12 Final line search alpha, max atom move = 1 4.67883e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5553 | 6.5553 | 6.5553 | 0.0 | 78.79 Neigh | 0.36184 | 0.36184 | 0.36184 | 0.0 | 4.35 Comm | 0.425 | 0.425 | 0.425 | 0.0 | 5.11 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.01 Modify | 0.0016603 | 0.0016603 | 0.0016603 | 0.0 | 0.02 Other | | 0.9759 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327816 -455.61699 -455.61699 368.36209 -585.76537 31.930574 1658.9211 -455.61699 0 327900 -455.62257 -455.62257 1.9589675 7.4019574 -13.436779 11.911725 -455.62257 0 328000 -455.62262 -455.62262 -0.2262447 -0.62351 -0.36510748 0.30988339 -455.62262 0 328100 -455.62262 -455.62262 -1.3604211 -1.5750801 -2.2050478 -0.30113556 -455.62262 0 328200 -455.62262 -455.62262 0.001023901 -0.00061231416 -0.00057409009 0.0042581072 -455.62262 0 328300 -455.62262 -455.62262 5.8933802e-06 -4.1686822e-05 2.1591044e-05 3.7775919e-05 -455.62262 0 328400 -455.62262 -455.62262 -6.6740049e-08 1.0027313e-08 -1.2018143e-07 -9.0066034e-08 -455.62262 0 328500 -455.62262 -455.62262 -1.4673741e-08 -4.8501367e-08 2.5932462e-08 -2.1452317e-08 -455.62262 0 328572 -455.62262 -455.62262 -1.9423427e-09 -4.457984e-09 -1.4061587e-09 3.711464e-11 -455.62262 0 Loop time of 7.48911 on 1 procs for 756 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 = -455.616991779 -455.62261957 -455.62261957 Force two-norm initial, final = 1.50632 5.11759e-12 Force max component initial, final = 1.35846 3.6522e-12 Final line search alpha, max atom move = 1 3.6522e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4094 | 6.4094 | 6.4094 | 0.0 | 85.58 Neigh | 0.36344 | 0.36344 | 0.36344 | 0.0 | 4.85 Comm | 0.26075 | 0.26075 | 0.26075 | 0.0 | 3.48 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.00 Modify | 0.0014892 | 0.0014892 | 0.0014892 | 0.0 | 0.02 Other | | 0.4538 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 73 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328572 -455.48421 -455.48421 328.5897 -529.86059 41.046241 1474.5835 -455.48421 0 328600 -455.48827 -455.48827 25.095095 45.186098 12.413819 17.685368 -455.48827 0 328700 -455.48857 -455.48857 -0.280188 -0.89887629 -1.857848 1.9161603 -455.48857 0 328800 -455.48858 -455.48858 -0.10786032 -1.0586112 -0.095597675 0.83062795 -455.48858 0 328900 -455.48858 -455.48858 0.015641402 0.020631761 0.030466099 -0.0041736558 -455.48858 0 329000 -455.48858 -455.48858 0.00013977766 0.00039345619 -0.00086914068 0.00089501748 -455.48858 0 329100 -455.48858 -455.48858 5.5798274e-05 0.00010804893 1.2793209e-06 5.8066572e-05 -455.48858 0 329148 -455.48858 -455.48858 2.1306816e-07 1.974334e-06 -2.6747865e-06 1.339657e-06 -455.48858 0 Loop time of 5.69986 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 = -455.484205192 -455.488577236 -455.488577236 Force two-norm initial, final = 1.34081 2.9923e-09 Force max component initial, final = 1.20781 2.19123e-09 Final line search alpha, max atom move = 1 2.19123e-09 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8625 | 4.8625 | 4.8625 | 0.0 | 85.31 Neigh | 0.23601 | 0.23601 | 0.23601 | 0.0 | 4.14 Comm | 0.13561 | 0.13561 | 0.13561 | 0.0 | 2.38 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0011566 | 0.0011566 | 0.0011566 | 0.0 | 0.02 Other | | 0.4643 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 49 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329148 -455.37379 -455.37379 312.06933 -473.29114 162.18825 1247.3109 -455.37379 0 329200 -455.37681 -455.37681 -3.3769113 -25.633336 57.585143 -42.082541 -455.37681 0 329300 -455.3769 -455.3769 -0.70529992 7.039271 -2.4328185 -6.7223523 -455.3769 0 329400 -455.3769 -455.3769 -0.21035112 -1.1000199 -0.14379493 0.61276147 -455.3769 0 329500 -455.3769 -455.3769 -0.096291352 -0.17029335 -0.13370009 0.015119384 -455.3769 0 329515 -455.3769 -455.3769 -0.020440645 -0.010914948 -0.034445072 -0.015961914 -455.3769 0 Loop time of 3.76051 on 1 procs for 367 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 = -455.373794601 -455.37690151 -455.37690151 Force two-norm initial, final = 1.14758 5.0603e-05 Force max component initial, final = 1.02189 2.82231e-05 Final line search alpha, max atom move = 1 2.82231e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7327 | 2.7327 | 2.7327 | 0.0 | 72.67 Neigh | 0.27058 | 0.27058 | 0.27058 | 0.0 | 7.20 Comm | 0.195 | 0.195 | 0.195 | 0.0 | 5.19 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.02105 | 0.02105 | 0.02105 | 0.0 | 0.56 Other | | 0.541 | | | 14.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329515 -455.28957 -455.28957 222.22643 -363.04574 73.281321 956.44369 -455.28957 0 329600 -455.29138 -455.29138 -9.2418752 -5.620144 -12.658368 -9.4471142 -455.29138 0 329700 -455.29138 -455.29138 -0.31865862 -1.2405018 -0.28193642 0.56646241 -455.29138 0 329800 -455.29138 -455.29138 0.074878561 -0.2008778 0.24925564 0.17625784 -455.29138 0 329900 -455.29138 -455.29138 0.15064987 0.047806455 0.1827635 0.22137966 -455.29138 0 330000 -455.29138 -455.29138 0.00039172674 0.00024798619 0.0002751238 0.00065207023 -455.29138 0 330100 -455.29138 -455.29138 5.7087016e-06 -1.1477661e-05 3.7334887e-05 -8.7311212e-06 -455.29138 0 330200 -455.29138 -455.29138 5.4181356e-07 2.67603e-07 5.1030558e-07 8.4753211e-07 -455.29138 0 330218 -455.29138 -455.29138 2.4784588e-08 6.0135838e-08 1.7652158e-07 -1.6230365e-07 -455.29138 0 Loop time of 6.88005 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 = -455.289573751 -455.291379172 -455.291379172 Force two-norm initial, final = 0.875847 2.07808e-10 Force max component initial, final = 0.783777 1.44668e-10 Final line search alpha, max atom move = 1 1.44668e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5979 | 5.5979 | 5.5979 | 0.0 | 81.36 Neigh | 0.26436 | 0.26436 | 0.26436 | 0.0 | 3.84 Comm | 0.1831 | 0.1831 | 0.1831 | 0.0 | 2.66 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.021769 | 0.021769 | 0.021769 | 0.0 | 0.32 Other | | 0.8126 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330218 -455.23198 -455.23198 131.77632 -267.26744 19.618076 642.97833 -455.23198 0 330300 -455.23278 -455.23278 -19.016473 -28.325741 -10.773322 -17.950356 -455.23278 0 330400 -455.23279 -455.23279 -1.2985328 -1.1668636 -2.0966644 -0.63207037 -455.23279 0 330500 -455.23279 -455.23279 1.5041483 0.74230346 -0.34817612 4.1183174 -455.23279 0 330600 -455.23279 -455.23279 -0.65026423 -0.94357883 -0.32977064 -0.67744321 -455.23279 0 330700 -455.23279 -455.23279 -0.0069693245 -0.0068340994 -0.010207077 -0.0038667973 -455.23279 0 330774 -455.23279 -455.23279 -0.00014862344 -0.00059464265 -0.00021794501 0.00036671733 -455.23279 0 Loop time of 5.55217 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 = -455.231980045 -455.232790832 -455.232790832 Force two-norm initial, final = 0.593984 6.84815e-07 Force max component initial, final = 0.526986 4.87454e-07 Final line search alpha, max atom move = 1 4.87454e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4831 | 4.4831 | 4.4831 | 0.0 | 80.74 Neigh | 0.36765 | 0.36765 | 0.36765 | 0.0 | 6.62 Comm | 0.1924 | 0.1924 | 0.1924 | 0.0 | 3.47 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.02 Other | | 0.5078 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24973 ave 24973 max 24973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24973 Ave neighs/atom = 215.284 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330774 -455.20305 -455.20305 130.33606 -71.500553 57.379719 405.12901 -455.20305 0 330800 -455.20329 -455.20329 27.036106 -7.5835395 48.392852 40.299004 -455.20329 0 330900 -455.20331 -455.20331 2.7145447 -2.4331342 1.8364088 8.7403594 -455.20331 0 331000 -455.20331 -455.20331 -0.053683897 -0.098457361 0.062915316 -0.12550964 -455.20331 0 331100 -455.20331 -455.20331 -0.0041239067 0.00082259993 -0.0026824527 -0.010511867 -455.20331 0 331200 -455.20331 -455.20331 6.9271081e-07 -1.8090181e-05 -2.1487491e-05 4.1655804e-05 -455.20331 0 331300 -455.20331 -455.20331 -6.9792535e-08 -3.9810295e-08 -8.9486257e-08 -8.0081055e-08 -455.20331 0 331316 -455.20331 -455.20331 -1.3844493e-08 -2.2140086e-08 -1.2550816e-08 -6.842576e-09 -455.20331 0 Loop time of 5.26017 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 = -455.203046937 -455.203311106 -455.203311106 Force two-norm initial, final = 0.351486 2.48587e-11 Force max component initial, final = 0.332077 1.81498e-11 Final line search alpha, max atom move = 1 1.81498e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0474 | 4.0474 | 4.0474 | 0.0 | 76.94 Neigh | 0.14842 | 0.14842 | 0.14842 | 0.0 | 2.82 Comm | 0.3121 | 0.3121 | 0.3121 | 0.0 | 5.93 Output | 0.020593 | 0.020593 | 0.020593 | 0.0 | 0.39 Modify | 0.037648 | 0.037648 | 0.037648 | 0.0 | 0.72 Other | | 0.694 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24985 ave 24985 max 24985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24985 Ave neighs/atom = 215.388 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331316 -455.20327 -455.20327 96.846644 72.021064 47.202607 171.31626 -455.20327 0 331400 -455.20331 -455.20331 5.2000185 4.2638721 6.3119593 5.0242241 -455.20331 0 331500 -455.20331 -455.20331 0.96382582 -0.22425351 2.0152845 1.1004465 -455.20331 0 331600 -455.20331 -455.20331 -0.12092977 0.20945674 -0.61009784 0.037851791 -455.20331 0 331700 -455.20331 -455.20331 -0.064866446 0.26675431 -0.18915679 -0.27219685 -455.20331 0 331800 -455.20331 -455.20331 -0.024844868 -0.0026223675 -0.07851717 0.0066049323 -455.20331 0 331900 -455.20331 -455.20331 -0.0037998937 0.0030284075 -0.0048787475 -0.0095493412 -455.20331 0 332000 -455.20331 -455.20331 -0.00012500468 -0.00015407769 -0.00010765999 -0.00011327637 -455.20331 0 332063 -455.20331 -455.20331 -3.2716018e-05 -5.2354846e-05 0.00016699406 -0.00021278727 -455.20331 0 Loop time of 7.10151 on 1 procs for 747 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.20326771 -455.203312386 -455.203312386 Force two-norm initial, final = 0.160414 2.26976e-07 Force max component initial, final = 0.140437 1.74437e-07 Final line search alpha, max atom move = 1 1.74437e-07 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3076 | 6.3076 | 6.3076 | 0.0 | 88.82 Neigh | 0.070416 | 0.070416 | 0.070416 | 0.0 | 0.99 Comm | 0.23212 | 0.23212 | 0.23212 | 0.0 | 3.27 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0014579 | 0.0014579 | 0.0014579 | 0.0 | 0.02 Other | | 0.4896 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332063 -455.23156 -455.23156 67.155548 170.71219 84.487576 -53.733123 -455.23156 0 332100 -455.23168 -455.23168 0.70585445 -2.7931691 10.049411 -5.1386789 -455.23168 0 332200 -455.23169 -455.23169 -1.3134725 -5.4164585 0.13974023 1.3363007 -455.23169 0 332300 -455.23169 -455.23169 0.15932622 -0.14611035 0.34966838 0.27442063 -455.23169 0 332400 -455.23169 -455.23169 -0.28740351 0.044166543 -0.41885953 -0.48751753 -455.23169 0 332500 -455.23169 -455.23169 -0.040032122 -0.0093136525 0.059984159 -0.17076687 -455.23169 0 332600 -455.23169 -455.23169 -0.0041898681 -0.0064731057 -0.0046812033 -0.0014152954 -455.23169 0 332608 -455.23169 -455.23169 0.00091983458 0.00030192568 0.00071350127 0.0017440768 -455.23169 0 Loop time of 5.21733 on 1 procs for 545 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 = -455.231557896 -455.231691651 -455.231691651 Force two-norm initial, final = 0.178064 2.38537e-06 Force max component initial, final = 0.13995 1.42985e-06 Final line search alpha, max atom move = 1 1.42985e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3067 | 4.3067 | 4.3067 | 0.0 | 82.55 Neigh | 0.19302 | 0.19302 | 0.19302 | 0.0 | 3.70 Comm | 0.18512 | 0.18512 | 0.18512 | 0.0 | 3.55 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.02 Other | | 0.5312 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332608 -455.28725 -455.28725 -86.880974 290.62849 -19.559065 -531.71235 -455.28725 0 332700 -455.28807 -455.28807 -8.1335905 -19.918168 -21.89534 17.412736 -455.28807 0 332800 -455.28809 -455.28809 0.068030858 -1.5881964 -0.81958715 2.6118762 -455.28809 0 332900 -455.2881 -455.2881 0.10559694 1.1353751 0.70647269 -1.525057 -455.2881 0 333000 -455.2881 -455.2881 0.25869479 0.65562076 0.59936808 -0.47890447 -455.2881 0 333100 -455.2881 -455.2881 0.070209697 0.069580677 0.058288938 0.082759477 -455.2881 0 333200 -455.2881 -455.2881 -0.0048501529 -0.00054830253 -0.0090575085 -0.0049446477 -455.2881 0 333280 -455.2881 -455.2881 -1.8205468e-05 -3.4446428e-05 -3.9150259e-05 1.8980283e-05 -455.2881 0 Loop time of 6.7768 on 1 procs for 672 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 = -455.287248074 -455.288097907 -455.288097907 Force two-norm initial, final = 0.523611 4.83661e-08 Force max component initial, final = 0.43591 3.20937e-08 Final line search alpha, max atom move = 1 3.20937e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6328 | 5.6328 | 5.6328 | 0.0 | 83.12 Neigh | 0.47201 | 0.47201 | 0.47201 | 0.0 | 6.97 Comm | 0.16017 | 0.16017 | 0.16017 | 0.0 | 2.36 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0013471 | 0.0013471 | 0.0013471 | 0.0 | 0.02 Other | | 0.5102 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333280 -455.37151 -455.37151 -180.60695 281.13766 16.822413 -839.78093 -455.37151 0 333300 -455.37329 -455.37329 47.669101 201.49208 34.233034 -92.717813 -455.37329 0 333400 -455.37357 -455.37357 -12.623187 -1.6512976 -5.5834667 -30.634797 -455.37357 0 333500 -455.3736 -455.3736 -1.605018 0.12198161 -4.5445288 -0.39250685 -455.3736 0 333600 -455.3736 -455.3736 1.6644387 0.91435901 -2.9140689 6.9930262 -455.3736 0 333700 -455.3736 -455.3736 -0.051040046 -0.04066928 -0.092912857 -0.019538 -455.3736 0 333800 -455.3736 -455.3736 0.042619186 -0.031322721 0.1389131 0.020267183 -455.3736 0 333900 -455.3736 -455.3736 -0.023535078 -0.041053349 -0.022018153 -0.007533733 -455.3736 0 334000 -455.3736 -455.3736 -0.0031495316 -0.020003562 0.059440668 -0.048885701 -455.3736 0 334069 -455.3736 -455.3736 -0.00029236342 0.00019215215 -0.0015245407 0.00045529824 -455.3736 0 Loop time of 7.85584 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 = -455.371513396 -455.373602236 -455.373602236 Force two-norm initial, final = 0.763802 1.34055e-06 Force max component initial, final = 0.688395 1.24947e-06 Final line search alpha, max atom move = 1 1.24947e-06 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4315 | 6.4315 | 6.4315 | 0.0 | 81.87 Neigh | 0.37051 | 0.37051 | 0.37051 | 0.0 | 4.72 Comm | 0.3406 | 0.3406 | 0.3406 | 0.0 | 4.34 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.0015736 | 0.0015736 | 0.0015736 | 0.0 | 0.02 Other | | 0.7113 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334069 -455.48418 -455.48418 -336.27314 363.04491 -164.72073 -1207.1436 -455.48418 0 334100 -455.48723 -455.48723 42.281437 11.822172 -132.91223 247.93437 -455.48723 0 334200 -455.48768 -455.48768 30.642517 -6.346404 17.772327 80.501628 -455.48768 0 334300 -455.48769 -455.48769 -0.54226701 -0.17399597 -1.0787424 -0.37406263 -455.48769 0 334400 -455.48769 -455.48769 -0.99943918 -0.94996228 -1.5109046 -0.53745069 -455.48769 0 334500 -455.48769 -455.48769 0.41470939 0.41551872 0.3890545 0.43955493 -455.48769 0 334600 -455.48769 -455.48769 0.047640577 0.10158296 0.32694276 -0.28560398 -455.48769 0 334700 -455.48769 -455.48769 0.036794542 0.057415575 0.023354088 0.029613965 -455.48769 0 334800 -455.48769 -455.48769 0.00090365926 0.0025123011 -0.00031052957 0.00050920622 -455.48769 0 334900 -455.48769 -455.48769 -2.0764833e-08 -2.1928741e-08 -5.4954693e-08 1.4588936e-08 -455.48769 0 334966 -455.48769 -455.48769 -2.8123319e-09 3.6970727e-09 -4.0074036e-09 -8.1266647e-09 -455.48769 0 Loop time of 8.92212 on 1 procs for 897 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 = -455.484176873 -455.487691278 -455.487691278 Force two-norm initial, final = 1.08725 1.25083e-11 Force max component initial, final = 0.989302 6.66038e-12 Final line search alpha, max atom move = 1 6.66038e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1077 | 7.1077 | 7.1077 | 0.0 | 79.66 Neigh | 0.45633 | 0.45633 | 0.45633 | 0.0 | 5.11 Comm | 0.37196 | 0.37196 | 0.37196 | 0.0 | 4.17 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.058979 | 0.058979 | 0.058979 | 0.0 | 0.66 Other | | 0.9268 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 Neighbor list builds = 86 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334966 -455.62043 -455.62043 -351.61185 415.11947 -54.411535 -1415.5435 -455.62043 0 335000 -455.62442 -455.62442 -85.958194 -189.79252 -60.08672 -7.9953459 -455.62442 0 335100 -455.62492 -455.62492 -8.8435288 15.425036 -6.971575 -34.984047 -455.62492 0 335200 -455.62494 -455.62494 3.22454 1.5032604 5.2876349 2.8827249 -455.62494 0 335300 -455.62494 -455.62494 -1.2956509 -0.76007843 -3.3933377 0.26646342 -455.62494 0 335400 -455.62495 -455.62495 0.28725071 0.34750055 0.49250849 0.021743096 -455.62495 0 335500 -455.62495 -455.62495 -0.25957927 -0.32279957 -0.20610146 -0.24983676 -455.62495 0 335600 -455.62495 -455.62495 0.00010247066 -0.012523061 -0.0066509299 0.019481403 -455.62495 0 335700 -455.62495 -455.62495 0.012098556 0.011852436 0.012192347 0.012250885 -455.62495 0 335800 -455.62495 -455.62495 -2.4359039e-06 -7.5851817e-06 3.0665606e-06 -2.7890907e-06 -455.62495 0 335900 -455.62495 -455.62495 -4.7026235e-09 -4.0757056e-09 1.5368448e-09 -1.156901e-08 -455.62495 0 335956 -455.62495 -455.62495 -6.1428691e-10 -4.8032873e-10 2.380562e-09 -3.743094e-09 -455.62495 0 Loop time of 10.1377 on 1 procs for 990 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 = -455.620427447 -455.624945296 -455.624945296 Force two-norm initial, final = 1.26633 5.16635e-12 Force max component initial, final = 1.15975 3.06694e-12 Final line search alpha, max atom move = 1 3.06694e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3328 | 8.3328 | 8.3328 | 0.0 | 82.20 Neigh | 0.75767 | 0.75767 | 0.75767 | 0.0 | 7.47 Comm | 0.32417 | 0.32417 | 0.32417 | 0.0 | 3.20 Output | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.00 Modify | 0.0020392 | 0.0020392 | 0.0020392 | 0.0 | 0.02 Other | | 0.7206 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 Neighbor list builds = 150 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335956 -455.77654 -455.77654 -392.15748 453.72499 -45.568019 -1584.6294 -455.77654 0 336000 -455.78185 -455.78185 -39.845678 -34.624749 -85.168101 0.25581528 -455.78185 0 336100 -455.78227 -455.78227 -5.1828862 9.6290495 -3.6138553 -21.563853 -455.78227 0 336200 -455.78228 -455.78228 1.3717233 2.0664056 1.7276038 0.32116062 -455.78228 0 336300 -455.78228 -455.78228 -1.2273828 -1.6637396 -3.510463 1.4920541 -455.78228 0 336400 -455.78228 -455.78228 -0.019732361 0.032076808 -0.04897198 -0.042301913 -455.78228 0 336439 -455.78228 -455.78228 0.0031911979 0.012521513 -0.029285201 0.026337281 -455.78228 0 Loop time of 5.12967 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 = -455.776540436 -455.782283763 -455.782283763 Force two-norm initial, final = 1.41465 3.68439e-05 Force max component initial, final = 1.29793 2.39813e-05 Final line search alpha, max atom move = 1 2.39813e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7707 | 3.7707 | 3.7707 | 0.0 | 73.51 Neigh | 0.4995 | 0.4995 | 0.4995 | 0.0 | 9.74 Comm | 0.22107 | 0.22107 | 0.22107 | 0.0 | 4.31 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.00 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.02 Other | | 0.6372 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336439 -455.94523 -455.94523 -350.67315 567.33312 -19.858714 -1599.4939 -455.94523 0 336500 -455.95139 -455.95139 24.030684 18.864739 32.536118 20.691197 -455.95139 0 336600 -455.95157 -455.95157 -28.962314 -15.806574 -35.450743 -35.629626 -455.95157 0 336700 -455.95157 -455.95157 -0.86637998 -0.18975341 -2.2166619 -0.19272462 -455.95157 0 336800 -455.95157 -455.95157 0.13923111 0.14432691 -0.30515054 0.57851698 -455.95157 0 336900 -455.95157 -455.95157 -0.0018280942 0.0066202414 -0.008430102 -0.0036744219 -455.95157 0 337000 -455.95157 -455.95157 -0.000183218 0.0008420132 -8.4882328e-05 -0.0013067849 -455.95157 0 337100 -455.95157 -455.95157 7.7316888e-06 5.2539107e-06 4.8011793e-06 1.3139977e-05 -455.95157 0 337200 -455.95157 -455.95157 1.3901769e-08 2.2034982e-07 1.5507701e-07 -3.3372153e-07 -455.95157 0 337300 -455.95157 -455.95157 4.0250612e-09 6.0354523e-09 -6.372893e-09 1.2412624e-08 -455.95157 0 337318 -455.95157 -455.95157 -2.0882869e-10 -7.6245301e-09 1.7431955e-08 -1.0433911e-08 -455.95157 0 Loop time of 8.688 on 1 procs for 879 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.945226324 -455.95157157 -455.95157157 Force two-norm initial, final = 1.4591 1.79021e-11 Force max component initial, final = 1.30972 1.42711e-11 Final line search alpha, max atom move = 1 1.42711e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1605 | 7.1605 | 7.1605 | 0.0 | 82.42 Neigh | 0.45209 | 0.45209 | 0.45209 | 0.0 | 5.20 Comm | 0.24792 | 0.24792 | 0.24792 | 0.0 | 2.85 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.018064 | 0.018064 | 0.018064 | 0.0 | 0.21 Other | | 0.809 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337318 -456.1181 -456.1181 -355.56617 533.60367 8.0049205 -1608.3071 -456.1181 0 337400 -456.12471 -456.12471 52.409897 13.7214 23.700016 119.80827 -456.12471 0 337500 -456.12473 -456.12473 2.1261027 4.1916213 1.914769 0.27191792 -456.12473 0 337600 -456.12473 -456.12473 0.57874504 0.99810092 -0.11525334 0.85338755 -456.12473 0 337658 -456.12473 -456.12473 0.0018529869 -0.0029039602 -0.008622838 0.017085759 -456.12473 0 Loop time of 3.58403 on 1 procs for 340 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.118101705 -456.124726487 -456.124726487 Force two-norm initial, final = 1.4588 3.60755e-05 Force max component initial, final = 1.31658 1.39888e-05 Final line search alpha, max atom move = 1 1.39888e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8121 | 2.8121 | 2.8121 | 0.0 | 78.46 Neigh | 0.28368 | 0.28368 | 0.28368 | 0.0 | 7.92 Comm | 0.16184 | 0.16184 | 0.16184 | 0.0 | 4.52 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.02 Other | | 0.3256 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 71 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337658 -456.28409 -456.28409 -336.03246 535.27191 53.767299 -1597.1366 -456.28409 0 337700 -456.28967 -456.28967 -79.645544 -40.219633 -61.14976 -137.56724 -456.28967 0 337800 -456.29013 -456.29013 -5.0858051 -15.69176 8.5872722 -8.1529278 -456.29013 0 337900 -456.29015 -456.29015 0.65299018 -1.8383929 2.108191 1.6891724 -456.29015 0 338000 -456.29015 -456.29015 0.17166039 0.26716409 0.079880877 0.16793621 -456.29015 0 338100 -456.29015 -456.29015 -0.01404782 0.021542252 -0.074845505 0.011159793 -456.29015 0 338200 -456.29015 -456.29015 0.0016406564 0.00046147107 0.0010466742 0.0034138239 -456.29015 0 338300 -456.29015 -456.29015 0.00066328918 0.0012422531 0.00046834916 0.00027926531 -456.29015 0 338400 -456.29015 -456.29015 -1.6845772e-06 -9.2308769e-06 -1.0530602e-05 1.4707748e-05 -456.29015 0 338484 -456.29015 -456.29015 3.6222543e-09 2.6388467e-08 6.5182765e-09 -2.203998e-08 -456.29015 0 Loop time of 8.29989 on 1 procs for 826 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 = -456.284091711 -456.290146213 -456.290146213 Force two-norm initial, final = 1.44462 3.82759e-11 Force max component initial, final = 1.30708 2.15859e-11 Final line search alpha, max atom move = 1 2.15859e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7206 | 6.7206 | 6.7206 | 0.0 | 80.97 Neigh | 0.42703 | 0.42703 | 0.42703 | 0.0 | 5.14 Comm | 0.31987 | 0.31987 | 0.31987 | 0.0 | 3.85 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.022083 | 0.022083 | 0.022083 | 0.0 | 0.27 Other | | 0.81 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25105 ave 25105 max 25105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25105 Ave neighs/atom = 216.422 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338484 -456.43191 -456.43191 -358.81912 397.78726 9.9240579 -1484.1687 -456.43191 0 338500 -456.43606 -456.43606 -236.33158 -363.2573 -74.236272 -271.50117 -456.43606 0 338600 -456.43697 -456.43697 33.871999 46.693244 -3.656311 58.579064 -456.43697 0 338700 -456.437 -456.437 -1.9834431 2.1616112 -2.1218127 -5.9901277 -456.437 0 338800 -456.437 -456.437 -2.7895891 -0.084637902 -4.81454 -3.4695894 -456.437 0 338900 -456.437 -456.437 0.27817369 0.32483703 0.21923053 0.29045352 -456.437 0 339000 -456.437 -456.437 0.14528338 0.20584948 0.18562748 0.044373183 -456.437 0 339100 -456.437 -456.437 0.031931122 -0.0001137488 0.026295149 0.069611966 -456.437 0 339200 -456.437 -456.437 0.012372209 0.012773656 0.011567697 0.012775273 -456.437 0 339300 -456.437 -456.437 3.8233671e-08 1.1259491e-07 5.7981994e-08 -5.5875888e-08 -456.437 0 339396 -456.437 -456.437 5.9678146e-09 1.4999901e-08 -8.6888838e-09 1.1592427e-08 -456.437 0 Loop time of 9.05898 on 1 procs for 912 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 = -456.431911912 -456.437003146 -456.437003146 Force two-norm initial, final = 1.31562 2.56268e-11 Force max component initial, final = 1.21435 1.22676e-11 Final line search alpha, max atom move = 1 1.22676e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4834 | 7.4834 | 7.4834 | 0.0 | 82.61 Neigh | 0.44472 | 0.44472 | 0.44472 | 0.0 | 4.91 Comm | 0.33217 | 0.33217 | 0.33217 | 0.0 | 3.67 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.018226 | 0.018226 | 0.018226 | 0.0 | 0.20 Other | | 0.7801 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25101 ave 25101 max 25101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25101 Ave neighs/atom = 216.388 Neighbor list builds = 99 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339396 -456.55123 -456.55123 -205.03868 392.75661 100.19745 -1108.0701 -456.55123 0 339400 -456.55312 -456.55312 595.08349 490.77817 815.31796 479.15434 -456.55312 0 339500 -456.55429 -456.55429 12.765565 55.336367 -25.982379 8.9427068 -456.55429 0 339600 -456.55434 -456.55434 -5.4240856 -16.03205 -5.5116117 5.2714048 -456.55434 0 339700 -456.55435 -456.55435 -2.4684506 -5.0343582 -1.4097935 -0.96120014 -456.55435 0 339800 -456.55435 -456.55435 -0.56350038 -1.1260896 -1.0234785 0.45906693 -456.55435 0 339900 -456.55435 -456.55435 1.1307728 1.3110956 1.2541269 0.8270958 -456.55435 0 340000 -456.55435 -456.55435 -0.17873114 -0.49705289 0.4759429 -0.51508344 -456.55435 0 340100 -456.55435 -456.55435 0.029550054 0.4925396 -0.65523554 0.2513461 -456.55435 0 340200 -456.55435 -456.55435 0.00038120941 0.0017742923 -3.6076929e-05 -0.00059458714 -456.55435 0 340300 -456.55435 -456.55435 3.8548788e-05 8.1350416e-05 -1.2459365e-05 4.6755313e-05 -456.55435 0 340400 -456.55435 -456.55435 1.2259278e-07 3.1927114e-07 -4.6159574e-08 9.4666784e-08 -456.55435 0 340500 -456.55435 -456.55435 1.8576441e-09 1.982956e-09 7.4608681e-10 2.8438894e-09 -456.55435 0 340539 -456.55435 -456.55435 -1.135711e-08 -1.4524868e-08 -1.554016e-08 -4.0063008e-09 -456.55435 0 Loop time of 11.4318 on 1 procs for 1143 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.551227894 -456.554353105 -456.554353105 Force two-norm initial, final = 1.0125 1.8467e-11 Force max component initial, final = 0.90642 1.27107e-11 Final line search alpha, max atom move = 1 1.27107e-11 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4649 | 9.4649 | 9.4649 | 0.0 | 82.79 Neigh | 0.59645 | 0.59645 | 0.59645 | 0.0 | 5.22 Comm | 0.30646 | 0.30646 | 0.30646 | 0.0 | 2.68 Output | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.00 Modify | 0.043045 | 0.043045 | 0.043045 | 0.0 | 0.38 Other | | 1.021 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 134 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340539 -456.63202 -456.63202 28.047026 219.7677 262.58582 -398.21244 -456.63202 0 340600 -456.63311 -456.63311 -10.324315 21.689787 -44.097422 -8.5653115 -456.63311 0 340700 -456.63317 -456.63317 1.0062698 0.96464594 2.1272633 -0.073099815 -456.63317 0 340800 -456.63317 -456.63317 0.41295266 0.15920597 -0.32836268 1.4080147 -456.63317 0 340900 -456.63317 -456.63317 -0.1328141 -0.018388278 0.039938804 -0.41999283 -456.63317 0 341000 -456.63317 -456.63317 -0.058139235 -0.10747374 -0.11197796 0.045034 -456.63317 0 341100 -456.63317 -456.63317 -0.00010349105 -3.571534e-05 0.00084237445 -0.0011171322 -456.63317 0 341200 -456.63317 -456.63317 0.00011814283 0.00028565175 -3.5650617e-05 0.00010442737 -456.63317 0 341300 -456.63317 -456.63317 9.8148844e-08 3.2098665e-06 -3.0727934e-06 1.5737345e-07 -456.63317 0 341333 -456.63317 -456.63317 2.5437835e-08 7.6169542e-09 3.2294863e-08 3.6401687e-08 -456.63317 0 Loop time of 7.71945 on 1 procs for 794 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 = -456.632022093 -456.633168888 -456.633168888 Force two-norm initial, final = 0.469964 4.05172e-11 Force max component initial, final = 0.325701 2.97769e-11 Final line search alpha, max atom move = 1 2.97769e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8363 | 6.8363 | 6.8363 | 0.0 | 88.56 Neigh | 0.25172 | 0.25172 | 0.25172 | 0.0 | 3.26 Comm | 0.18838 | 0.18838 | 0.18838 | 0.0 | 2.44 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.022007 | 0.022007 | 0.022007 | 0.0 | 0.29 Other | | 0.4207 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341333 -456.66722 -456.66722 85.847453 -65.626943 310.2172 12.952097 -456.66722 0 341400 -456.66738 -456.66738 -0.36008884 2.9738027 -2.2267696 -1.8272997 -456.66738 0 341500 -456.66738 -456.66738 -1.7397491 3.3660974 -7.2988682 -1.2864765 -456.66738 0 341600 -456.66738 -456.66738 0.34783603 3.3412832 -1.9326534 -0.36512169 -456.66738 0 341700 -456.66738 -456.66738 0.0038177769 -0.31886048 0.38352285 -0.053209038 -456.66738 0 341800 -456.66738 -456.66738 0.17596585 0.41494753 0.43899428 -0.32604426 -456.66738 0 341900 -456.66738 -456.66738 0.13522162 0.10469954 -0.041400914 0.34236622 -456.66738 0 342000 -456.66738 -456.66738 -0.39969502 -0.43342088 -0.47608445 -0.28957974 -456.66738 0 342100 -456.66738 -456.66738 -0.01701876 -0.032945777 -0.046481983 0.028371481 -456.66738 0 342200 -456.66738 -456.66738 -0.01164288 -0.014451898 -0.01578737 -0.0046893712 -456.66738 0 342300 -456.66738 -456.66738 -0.019740178 -0.063273264 0.0047249335 -0.00067220173 -456.66738 0 342400 -456.66738 -456.66738 -0.0010381521 -0.0010258605 -0.0014147371 -0.00067385853 -456.66738 0 342500 -456.66738 -456.66738 7.9188715e-08 -3.1050243e-07 2.6923622e-07 2.7883236e-07 -456.66738 0 342515 -456.66738 -456.66738 1.0405688e-07 9.0234964e-08 1.0316209e-07 1.1877359e-07 -456.66738 0 Loop time of 11.1474 on 1 procs for 1182 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.667219461 -456.667382491 -456.667382491 Force two-norm initial, final = 0.271581 1.83526e-10 Force max component initial, final = 0.253709 9.71428e-11 Final line search alpha, max atom move = 1 9.71428e-11 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8126 | 9.8126 | 9.8126 | 0.0 | 88.03 Neigh | 0.092509 | 0.092509 | 0.092509 | 0.0 | 0.83 Comm | 0.37746 | 0.37746 | 0.37746 | 0.0 | 3.39 Output | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.00 Modify | 0.002357 | 0.002357 | 0.002357 | 0.0 | 0.02 Other | | 0.862 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342515 -456.65569 -456.65569 22.240563 -348.45 304.28061 110.89108 -456.65569 0 342600 -456.65579 -456.65579 -0.82598198 -0.078115314 -0.40443446 -1.9953962 -456.65579 0 342700 -456.65579 -456.65579 -0.59299704 -1.3033051 -1.1207721 0.64508603 -456.65579 0 342800 -456.65579 -456.65579 0.36957006 0.0095396519 -0.14857004 1.2477406 -456.65579 0 342900 -456.65579 -456.65579 0.0042653384 0.14588874 -0.12753761 -0.0055551217 -456.65579 0 343000 -456.65579 -456.65579 0.00010271541 0.00039470816 -0.00019774932 0.00011118738 -456.65579 0 343100 -456.65579 -456.65579 3.9925367e-06 2.8442526e-06 4.1641095e-06 4.9692479e-06 -456.65579 0 343200 -456.65579 -456.65579 -7.7789074e-08 -7.2251756e-08 -7.9567009e-08 -8.1548457e-08 -456.65579 0 343300 -456.65579 -456.65579 -9.4907286e-09 -3.973497e-08 3.6056921e-09 7.6570921e-09 -456.65579 0 343374 -456.65579 -456.65579 1.1358469e-09 1.4016704e-08 -3.9898069e-10 -1.0210182e-08 -456.65579 0 Loop time of 8.1385 on 1 procs for 859 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 = -456.655685741 -456.655790166 -456.655790166 Force two-norm initial, final = 0.391792 1.43641e-11 Force max component initial, final = 0.28499 1.14658e-11 Final line search alpha, max atom move = 1 1.14658e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1027 | 7.1027 | 7.1027 | 0.0 | 87.27 Neigh | 0.093191 | 0.093191 | 0.093191 | 0.0 | 1.15 Comm | 0.14812 | 0.14812 | 0.14812 | 0.0 | 1.82 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.038486 | 0.038486 | 0.038486 | 0.0 | 0.47 Other | | 0.7557 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343374 -456.60491 -456.60491 37.667277 -655.44962 293.61822 474.83324 -456.60491 0 343400 -456.60554 -456.60554 4.4549751 5.2804566 -1.0742345 9.1587032 -456.60554 0 343500 -456.60558 -456.60558 -1.7786049 2.3658039 -2.9619035 -4.7397151 -456.60558 0 343600 -456.60558 -456.60558 -1.7135582 -0.82854234 -3.9132068 -0.39892551 -456.60558 0 343700 -456.60558 -456.60558 0.89900861 0.19212864 1.5163802 0.98851702 -456.60558 0 343800 -456.60558 -456.60558 0.0073135009 0.12393677 -0.19423713 0.092240864 -456.60558 0 343900 -456.60558 -456.60558 -0.00014828248 -0.00078792062 -0.0011121355 0.0014552087 -456.60558 0 344000 -456.60558 -456.60558 -1.5202098e-05 -0.0002546486 -0.00012120032 0.00033024263 -456.60558 0 344050 -456.60558 -456.60558 -6.3770729e-07 3.8552051e-05 -6.1498021e-06 -3.4315371e-05 -456.60558 0 Loop time of 6.62354 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 = -456.604909499 -456.605584387 -456.605584387 Force two-norm initial, final = 0.717452 4.54091e-08 Force max component initial, final = 0.536086 3.15405e-08 Final line search alpha, max atom move = 1 3.15405e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.376 | 5.376 | 5.376 | 0.0 | 81.17 Neigh | 0.18448 | 0.18448 | 0.18448 | 0.0 | 2.79 Comm | 0.34178 | 0.34178 | 0.34178 | 0.0 | 5.16 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0013566 | 0.0013566 | 0.0013566 | 0.0 | 0.02 Other | | 0.7196 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344050 -456.52485 -456.52485 223.46461 -570.6082 424.14111 816.86092 -456.52485 0 344100 -456.52649 -456.52649 -4.3263406 -71.815846 86.225485 -27.388661 -456.52649 0 344200 -456.52656 -456.52656 1.6014571 1.4864267 4.6628401 -1.3448955 -456.52656 0 344300 -456.52656 -456.52656 0.12536531 0.5253307 0.43216155 -0.58139633 -456.52656 0 344400 -456.52656 -456.52656 0.021835269 -0.05591792 0.0521183 0.069305426 -456.52656 0 344500 -456.52656 -456.52656 -0.00031508724 -0.00028052788 -0.00032222581 -0.00034250804 -456.52656 0 344600 -456.52656 -456.52656 -5.2617683e-07 -2.9412615e-07 -5.411511e-07 -7.4325325e-07 -456.52656 0 344681 -456.52656 -456.52656 -7.6964382e-09 -1.0392914e-08 -7.4048757e-09 -5.2915248e-09 -456.52656 0 Loop time of 6.2241 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 = -456.524846819 -456.526560602 -456.526560602 Force two-norm initial, final = 0.915219 1.75958e-11 Force max component initial, final = 0.668119 8.50378e-12 Final line search alpha, max atom move = 1 8.50378e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0676 | 5.0676 | 5.0676 | 0.0 | 81.42 Neigh | 0.35219 | 0.35219 | 0.35219 | 0.0 | 5.66 Comm | 0.21719 | 0.21719 | 0.21719 | 0.0 | 3.49 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0012736 | 0.0012736 | 0.0012736 | 0.0 | 0.02 Other | | 0.5856 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344681 -456.44496 -456.44496 137.64466 -87.950638 -285.58841 786.47303 -456.44496 0 344700 -456.44624 -456.44624 -85.115972 -108.23322 -94.395278 -52.719418 -456.44624 0 344800 -456.44641 -456.44641 0.5996856 14.828543 -2.4264722 -10.603014 -456.44641 0 344900 -456.44641 -456.44641 -0.45969058 -0.31158341 0.34663013 -1.4141185 -456.44641 0 345000 -456.44641 -456.44641 -0.19769369 -0.774938 -0.37518944 0.55704635 -456.44641 0 345100 -456.44641 -456.44641 -0.014116265 -0.015593965 -0.015959689 -0.010795141 -456.44641 0 345142 -456.44641 -456.44641 -0.0060736166 -0.019247699 0.016964832 -0.015937983 -456.44641 0 Loop time of 4.57668 on 1 procs for 461 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 = -456.44496294 -456.446407854 -456.446407854 Force two-norm initial, final = 0.721084 2.57084e-05 Force max component initial, final = 0.643349 1.57467e-05 Final line search alpha, max atom move = 1 1.57467e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7654 | 3.7654 | 3.7654 | 0.0 | 82.27 Neigh | 0.20168 | 0.20168 | 0.20168 | 0.0 | 4.41 Comm | 0.12544 | 0.12544 | 0.12544 | 0.0 | 2.74 Output | 0.020611 | 0.020611 | 0.020611 | 0.0 | 0.45 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.02 Other | | 0.4626 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345142 -456.33173 -456.33173 264.64826 -700.22771 344.04819 1150.1243 -456.33173 0 345200 -456.3348 -456.3348 14.118314 40.241562 -47.551977 49.665357 -456.3348 0 345300 -456.33486 -456.33486 -0.25859054 0.91057683 2.0603918 -3.7467403 -456.33486 0 345400 -456.33486 -456.33486 1.5521231 2.0369758 -0.079894766 2.6992882 -456.33486 0 345500 -456.33486 -456.33486 0.0041275782 0.16429399 0.17461889 -0.32653014 -456.33486 0 345600 -456.33486 -456.33486 0.030822661 0.018885983 0.092741865 -0.019159864 -456.33486 0 345641 -456.33486 -456.33486 0.0004056763 0.00044204332 0.00088709132 -0.00011210574 -456.33486 0 Loop time of 5.00098 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 = -456.331727073 -456.334863501 -456.334863501 Force two-norm initial, final = 1.1804 1.23274e-06 Force max component initial, final = 0.940904 7.25722e-07 Final line search alpha, max atom move = 1 7.25722e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1896 | 4.1896 | 4.1896 | 0.0 | 83.77 Neigh | 0.32816 | 0.32816 | 0.32816 | 0.0 | 6.56 Comm | 0.16957 | 0.16957 | 0.16957 | 0.0 | 3.39 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.02 Other | | 0.3125 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345641 -456.21279 -456.21279 252.46612 -778.36645 321.99592 1213.7689 -456.21279 0 345700 -456.21609 -456.21609 -2.1854553 22.416899 -3.3129869 -25.660279 -456.21609 0 345800 -456.21618 -456.21618 2.1610201 4.6635332 0.5197491 1.2997779 -456.21618 0 345900 -456.21618 -456.21618 -0.085623391 -1.6675155 1.8921849 -0.48153962 -456.21618 0 346000 -456.21618 -456.21618 -0.91113921 -1.0987675 -1.2221109 -0.41253924 -456.21618 0 346100 -456.21618 -456.21618 0.0015218446 -0.0059338289 -0.0013289851 0.011828348 -456.21618 0 346200 -456.21618 -456.21618 0.000737761 -0.00080247813 0.00093776669 0.0020779944 -456.21618 0 346204 -456.21618 -456.21618 0.00094731467 -0.00088258567 0.00085638235 0.0028681473 -456.21618 0 Loop time of 5.76108 on 1 procs for 563 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 = -456.212788206 -456.216183096 -456.216183096 Force two-norm initial, final = 1.25339 2.67987e-06 Force max component initial, final = 0.993132 2.34645e-06 Final line search alpha, max atom move = 1 2.34645e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3747 | 4.3747 | 4.3747 | 0.0 | 75.93 Neigh | 0.52114 | 0.52114 | 0.52114 | 0.0 | 9.05 Comm | 0.24361 | 0.24361 | 0.24361 | 0.0 | 4.23 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.02 Other | | 0.6203 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346204 -456.0972 -456.0972 218.1889 -676.66968 154.9455 1176.2909 -456.0972 0 346300 -456.1003 -456.1003 -11.306934 -11.648562 -13.612702 -8.6595387 -456.1003 0 346400 -456.10031 -456.10031 -0.21872365 -0.023272196 0.087554053 -0.72045281 -456.10031 0 346500 -456.10031 -456.10031 0.030831398 -0.059203681 -0.023529404 0.17522728 -456.10031 0 346600 -456.10031 -456.10031 0.031683464 0.019420137 0.018791662 0.056838594 -456.10031 0 346700 -456.10031 -456.10031 2.7154742e-06 4.4909583e-05 -3.6717471e-05 -4.5690121e-08 -456.10031 0 346800 -456.10031 -456.10031 4.3441975e-08 6.9548492e-08 3.8823845e-08 2.1953588e-08 -456.10031 0 346847 -456.10031 -456.10031 3.3322617e-09 1.3578756e-09 -1.5838664e-08 2.4477574e-08 -456.10031 0 Loop time of 6.3311 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 = -456.097197638 -456.100311061 -456.100311061 Force two-norm initial, final = 1.16198 2.62332e-11 Force max component initial, final = 0.962622 2.00288e-11 Final line search alpha, max atom move = 1 2.00288e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4268 | 5.4268 | 5.4268 | 0.0 | 85.72 Neigh | 0.28543 | 0.28543 | 0.28543 | 0.0 | 4.51 Comm | 0.13974 | 0.13974 | 0.13974 | 0.0 | 2.21 Output | 0.020592 | 0.020592 | 0.020592 | 0.0 | 0.33 Modify | 0.021701 | 0.021701 | 0.021701 | 0.0 | 0.34 Other | | 0.4369 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346847 -455.99443 -455.99443 223.49076 -581.932 179.44869 1072.9556 -455.99443 0 346900 -455.99687 -455.99687 -125.30178 -40.814288 -214.38033 -120.7107 -455.99687 0 347000 -455.99694 -455.99694 -0.79145093 -0.81348288 -0.79220642 -0.7686635 -455.99694 0 347100 -455.99694 -455.99694 -0.48326153 0.13194739 -0.18900564 -1.3927264 -455.99694 0 347200 -455.99694 -455.99694 0.00064046183 -0.0039300583 0.012047896 -0.0061964525 -455.99694 0 347300 -455.99694 -455.99694 3.1463275e-06 2.8236632e-06 3.4083679e-06 3.2069514e-06 -455.99694 0 347315 -455.99694 -455.99694 -7.6150857e-08 -5.4761167e-09 -1.1509983e-07 -1.0787663e-07 -455.99694 0 Loop time of 4.66755 on 1 procs for 468 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 = -455.994431081 -455.996938587 -455.996938587 Force two-norm initial, final = 1.04973 2.08845e-10 Force max component initial, final = 0.8782 9.42138e-11 Final line search alpha, max atom move = 1 9.42138e-11 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8518 | 3.8518 | 3.8518 | 0.0 | 82.52 Neigh | 0.24276 | 0.24276 | 0.24276 | 0.0 | 5.20 Comm | 0.12996 | 0.12996 | 0.12996 | 0.0 | 2.78 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.02 Other | | 0.4419 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347315 -455.90878 -455.90878 188.62337 -530.93744 200.49436 896.31318 -455.90878 0 347400 -455.9105 -455.9105 5.0311611 0.018764398 -18.02967 33.104389 -455.9105 0 347500 -455.91051 -455.91051 -4.5570428 -1.4045666 -6.4799124 -5.7866494 -455.91051 0 347600 -455.91051 -455.91051 -1.6211321 -1.1731197 -3.2715759 -0.41870078 -455.91051 0 347700 -455.91051 -455.91051 0.40751562 -0.76059455 1.8634536 0.11968785 -455.91051 0 347800 -455.91051 -455.91051 -0.32883148 -0.92095853 -0.53855477 0.47301885 -455.91051 0 347900 -455.91051 -455.91051 0.44060818 0.31467821 0.61790009 0.38924624 -455.91051 0 347964 -455.91051 -455.91051 -0.015583136 0.016183357 -0.14337194 0.080439174 -455.91051 0 Loop time of 6.50658 on 1 procs for 649 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 = -455.90878371 -455.910514392 -455.910514392 Force two-norm initial, final = 0.900248 0.000164527 Force max component initial, final = 0.733729 0.00011737 Final line search alpha, max atom move = 1 0.00011737 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1513 | 5.1513 | 5.1513 | 0.0 | 79.17 Neigh | 0.28284 | 0.28284 | 0.28284 | 0.0 | 4.35 Comm | 0.27266 | 0.27266 | 0.27266 | 0.0 | 4.19 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00 Modify | 0.001298 | 0.001298 | 0.001298 | 0.0 | 0.02 Other | | 0.7982 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347964 -455.8438 -455.8438 145.72179 -384.90817 148.56716 673.5064 -455.8438 0 348000 -455.84472 -455.84472 -35.739096 63.978046 -126.29985 -44.895481 -455.84472 0 348100 -455.84477 -455.84477 -0.25819445 -0.50553259 -1.101973 0.83292219 -455.84477 0 348200 -455.84477 -455.84477 -0.22449653 -0.095326515 -0.069150824 -0.50901225 -455.84477 0 348300 -455.84477 -455.84477 0.046351889 0.042239223 0.075719866 0.021096577 -455.84477 0 348400 -455.84477 -455.84477 -1.9630915e-07 1.9505324e-06 -1.6470202e-06 -8.9243967e-07 -455.84477 0 348500 -455.84477 -455.84477 4.7440712e-07 4.0428377e-07 3.6526268e-07 6.5367491e-07 -455.84477 0 348564 -455.84477 -455.84477 9.0289242e-09 2.0446061e-08 3.2096794e-08 -2.5456082e-08 -455.84477 0 Loop time of 5.86328 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 = -455.843803748 -455.844767679 -455.844767679 Force two-norm initial, final = 0.670207 3.98964e-11 Force max component initial, final = 0.551408 2.6279e-11 Final line search alpha, max atom move = 1 2.6279e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1699 | 5.1699 | 5.1699 | 0.0 | 88.17 Neigh | 0.087207 | 0.087207 | 0.087207 | 0.0 | 1.49 Comm | 0.22618 | 0.22618 | 0.22618 | 0.0 | 3.86 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0011735 | 0.0011735 | 0.0011735 | 0.0 | 0.02 Other | | 0.3786 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348564 -455.80215 -455.80215 96.471663 -224.99296 94.175082 420.23287 -455.80215 0 348600 -455.8025 -455.8025 2.9739683 32.807601 -35.389281 11.503585 -455.8025 0 348700 -455.80252 -455.80252 -2.2849937 -4.6171623 -4.9015392 2.6637206 -455.80252 0 348800 -455.80252 -455.80252 -0.64011524 -1.3873323 0.22933475 -0.76234817 -455.80252 0 348900 -455.80252 -455.80252 -0.046025333 0.084301609 -0.12026371 -0.1021139 -455.80252 0 349000 -455.80252 -455.80252 -0.00081158603 0.0062834437 -0.018014918 0.0092967167 -455.80252 0 349100 -455.80252 -455.80252 -0.0012716202 -0.0015352427 -0.0025092308 0.00022961279 -455.80252 0 349200 -455.80252 -455.80252 0.00010109649 0.00016555749 6.0889747e-05 7.684225e-05 -455.80252 0 349300 -455.80252 -455.80252 2.1800349e-07 4.3249025e-07 4.4284984e-07 -2.2132961e-07 -455.80252 0 349368 -455.80252 -455.80252 2.2279619e-08 2.6891155e-08 2.9361053e-08 1.0586649e-08 -455.80252 0 Loop time of 7.7804 on 1 procs for 804 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.802147981 -455.802518139 -455.802518139 Force two-norm initial, final = 0.412295 5.0783e-11 Force max component initial, final = 0.344084 2.40413e-11 Final line search alpha, max atom move = 1 2.40413e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5653 | 6.5653 | 6.5653 | 0.0 | 84.38 Neigh | 0.26989 | 0.26989 | 0.26989 | 0.0 | 3.47 Comm | 0.2288 | 0.2288 | 0.2288 | 0.0 | 2.94 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.0015707 | 0.0015707 | 0.0015707 | 0.0 | 0.02 Other | | 0.7145 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349368 -455.78581 -455.78581 -52.594956 -111.13509 -7.8253951 -38.82438 -455.78581 0 349400 -455.78586 -455.78586 0.90867549 4.0877534 2.3188587 -3.6805856 -455.78586 0 349500 -455.78587 -455.78587 -4.3832067 -4.6070599 -2.6825039 -5.8600562 -455.78587 0 349600 -455.78588 -455.78588 0.816727 2.0529783 0.56983641 -0.17263369 -455.78588 0 349700 -455.78588 -455.78588 -0.75324878 0.441721 -2.4504875 -0.25097982 -455.78588 0 349800 -455.78588 -455.78588 -0.28916935 -0.5954746 0.017957913 -0.28999135 -455.78588 0 349879 -455.78588 -455.78588 0.013364161 -0.03091368 0.034127084 0.036879078 -455.78588 0 Loop time of 4.93175 on 1 procs for 511 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 = -455.785814589 -455.785876357 -455.785876357 Force two-norm initial, final = 0.103178 4.90818e-05 Force max component initial, final = 0.0910027 3.01978e-05 Final line search alpha, max atom move = 1 3.01978e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0842 | 4.0842 | 4.0842 | 0.0 | 82.81 Neigh | 0.098117 | 0.098117 | 0.098117 | 0.0 | 1.99 Comm | 0.19593 | 0.19593 | 0.19593 | 0.0 | 3.97 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.02 Other | | 0.5523 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349879 -455.79731 -455.79731 -19.699422 141.16691 9.04031 -209.30548 -455.79731 0 349900 -455.79739 -455.79739 -3.0849107 47.477401 -64.918288 8.1861556 -455.79739 0 350000 -455.79741 -455.79741 -0.18738763 -6.2313796 -0.56041425 6.229631 -455.79741 0 350100 -455.79741 -455.79741 -0.59512429 -1.6947301 -2.0526675 1.9620247 -455.79741 0 350200 -455.79741 -455.79741 -0.62598374 -0.7778402 -0.51763758 -0.58247343 -455.79741 0 350300 -455.79741 -455.79741 0.0059451616 0.04618148 -0.008732372 -0.019613623 -455.79741 0 350400 -455.79741 -455.79741 0.0055011818 0.006222771 -0.003994107 0.014274881 -455.79741 0 350500 -455.79741 -455.79741 0.00015263696 9.4068805e-05 0.00015864154 0.00020520053 -455.79741 0 350508 -455.79741 -455.79741 0.00028618645 0.00022615609 -3.2596719e-06 0.00063566293 -455.79741 0 Loop time of 6.08855 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 = -455.797308832 -455.797411746 -455.797411746 Force two-norm initial, final = 0.211708 5.62128e-07 Force max component initial, final = 0.171385 5.20517e-07 Final line search alpha, max atom move = 1 5.20517e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4114 | 5.4114 | 5.4114 | 0.0 | 88.88 Neigh | 0.14873 | 0.14873 | 0.14873 | 0.0 | 2.44 Comm | 0.16991 | 0.16991 | 0.16991 | 0.0 | 2.79 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0012131 | 0.0012131 | 0.0012131 | 0.0 | 0.02 Other | | 0.357 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350508 -455.83494 -455.83494 -233.54214 140.66922 -91.801851 -749.49379 -455.83494 0 350600 -455.83565 -455.83565 -3.6550965 -2.1840584 -3.9705427 -4.8106885 -455.83565 0 350700 -455.83566 -455.83566 -2.0414053 -1.4944461 -1.5638411 -3.0659288 -455.83566 0 350800 -455.83566 -455.83566 -0.94354702 -1.4936874 -0.79850451 -0.53844911 -455.83566 0 350900 -455.83566 -455.83566 -0.47214006 -0.12524131 -0.88097383 -0.41020503 -455.83566 0 351000 -455.83566 -455.83566 0.27187155 0.23983916 0.34546228 0.23031321 -455.83566 0 351100 -455.83566 -455.83566 0.0043564842 -0.19685172 -0.02172821 0.23164938 -455.83566 0 351200 -455.83566 -455.83566 0.036407933 0.082947527 0.10684127 -0.080564998 -455.83566 0 351300 -455.83566 -455.83566 -0.00049821653 -3.5435473e-05 -0.00060927534 -0.00084993878 -455.83566 0 351400 -455.83566 -455.83566 -2.7853514e-05 1.3274859e-05 -6.8540582e-05 -2.829482e-05 -455.83566 0 351497 -455.83566 -455.83566 4.0047319e-06 7.2423405e-06 8.6790852e-06 -3.9072301e-06 -455.83566 0 Loop time of 9.67383 on 1 procs for 989 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.83493995 -455.835662679 -455.835662679 Force two-norm initial, final = 0.641628 1.06738e-08 Force max component initial, final = 0.613694 7.1056e-09 Final line search alpha, max atom move = 1 7.1056e-09 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0149 | 8.0149 | 8.0149 | 0.0 | 82.85 Neigh | 0.26894 | 0.26894 | 0.26894 | 0.0 | 2.78 Comm | 0.28889 | 0.28889 | 0.28889 | 0.0 | 2.99 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.022449 | 0.022449 | 0.022449 | 0.0 | 0.23 Other | | 1.078 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351497 -455.89898 -455.89898 -132.16948 367.10321 -101.85179 -661.75986 -455.89898 0 351500 -455.89921 -455.89921 -0.86876338 -444.49249 589.229 -147.3428 -455.89921 0 351600 -455.89996 -455.89996 -5.1161398 -5.3165171 10.74327 -20.775172 -455.89996 0 351700 -455.89997 -455.89997 3.2430593 2.3751936 3.0724322 4.2815522 -455.89997 0 351800 -455.89997 -455.89997 0.52654423 0.30727192 -0.0026283683 1.2749891 -455.89997 0 351900 -455.89997 -455.89997 -0.6134821 -1.380019 -0.18810845 -0.27231885 -455.89997 0 352000 -455.89997 -455.89997 0.062858545 0.063771818 0.04289297 0.081910849 -455.89997 0 352100 -455.89997 -455.89997 -0.00011482653 -4.8693754e-05 0.00017415568 -0.00046994153 -455.89997 0 352200 -455.89997 -455.89997 -1.0428843e-05 -1.9954929e-05 2.3661185e-06 -1.3697717e-05 -455.89997 0 352223 -455.89997 -455.89997 -2.9380717e-08 1.2035413e-06 -1.5352555e-06 2.4357201e-07 -455.89997 0 Loop time of 7.12235 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 = -455.898975012 -455.8999701 -455.8999701 Force two-norm initial, final = 0.650123 1.1748e-08 Force max component initial, final = 0.541776 3.27793e-09 Final line search alpha, max atom move = 1 3.27793e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3025 | 6.3025 | 6.3025 | 0.0 | 88.49 Neigh | 0.2453 | 0.2453 | 0.2453 | 0.0 | 3.44 Comm | 0.18478 | 0.18478 | 0.18478 | 0.0 | 2.59 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0014067 | 0.0014067 | 0.0014067 | 0.0 | 0.02 Other | | 0.3881 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352223 -455.98476 -455.98476 -114.75472 603.80447 -151.37151 -796.69711 -455.98476 0 352300 -455.98636 -455.98636 -0.39698041 -3.3958594 21.084727 -18.879808 -455.98636 0 352400 -455.98638 -455.98638 -1.8012592 -0.069097826 -0.78453165 -4.5501481 -455.98638 0 352500 -455.98639 -455.98639 0.046083102 -0.87471571 0.77360851 0.2393565 -455.98639 0 352600 -455.98639 -455.98639 -0.03652162 0.0013303023 0.0040707457 -0.11496591 -455.98639 0 352700 -455.98639 -455.98639 -0.010799438 -0.012825261 -0.015568032 -0.0040050218 -455.98639 0 352800 -455.98639 -455.98639 0.00048179898 -0.0002021284 0.00035239399 0.0012951313 -455.98639 0 352900 -455.98639 -455.98639 7.783776e-06 2.1410518e-05 1.536483e-05 -1.3424019e-05 -455.98639 0 353000 -455.98639 -455.98639 1.582668e-07 2.1728262e-07 -6.4276362e-07 9.002814e-07 -455.98639 0 353012 -455.98639 -455.98639 -2.9293446e-09 -4.5158681e-08 4.7258176e-08 -1.0887529e-08 -455.98639 0 Loop time of 7.77576 on 1 procs for 789 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 = -455.984758793 -455.986385498 -455.986385498 Force two-norm initial, final = 0.859198 5.69626e-11 Force max component initial, final = 0.652187 3.8686e-11 Final line search alpha, max atom move = 1 3.8686e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2522 | 6.2522 | 6.2522 | 0.0 | 80.41 Neigh | 0.41318 | 0.41318 | 0.41318 | 0.0 | 5.31 Comm | 0.27832 | 0.27832 | 0.27832 | 0.0 | 3.58 Output | 0.020721 | 0.020721 | 0.020721 | 0.0 | 0.27 Modify | 0.0015938 | 0.0015938 | 0.0015938 | 0.0 | 0.02 Other | | 0.8098 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25073 ave 25073 max 25073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25073 Ave neighs/atom = 216.147 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353012 -456.08807 -456.08807 -308.15283 460.18966 -254.85532 -1129.7928 -456.08807 0 353100 -456.09075 -456.09075 21.314878 44.211837 -44.133207 63.866003 -456.09075 0 353200 -456.09084 -456.09084 -2.3540478 -2.07499 -3.5189389 -1.4682143 -456.09084 0 353300 -456.09084 -456.09084 -1.4938285 -0.122813 -2.8943816 -1.4642909 -456.09084 0 353400 -456.09085 -456.09085 -1.0079005 -1.3560706 -1.0659743 -0.60165665 -456.09085 0 353500 -456.09085 -456.09085 0.52623094 0.60589488 0.42510639 0.54769155 -456.09085 0 353600 -456.09085 -456.09085 0.12073552 -0.1167746 0.025023666 0.4539575 -456.09085 0 353700 -456.09085 -456.09085 -0.0081797785 -0.03847226 -0.02329055 0.037223475 -456.09085 0 353800 -456.09085 -456.09085 6.6307475e-05 -1.7172491e-05 2.2210043e-05 0.00019388487 -456.09085 0 353900 -456.09085 -456.09085 2.5959524e-06 2.4775495e-06 2.960606e-06 2.3497018e-06 -456.09085 0 354000 -456.09085 -456.09085 -4.2897535e-09 -1.0256635e-09 1.0588774e-09 -1.2902474e-08 -456.09085 0 354053 -456.09085 -456.09085 1.6878683e-09 2.2630487e-09 1.8329623e-09 9.6759388e-10 -456.09085 0 Loop time of 10.3692 on 1 procs for 1041 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 = -456.088071666 -456.090846493 -456.090846493 Force two-norm initial, final = 1.06005 4.09854e-12 Force max component initial, final = 0.924781 1.8517e-12 Final line search alpha, max atom move = 1 1.8517e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6331 | 8.6331 | 8.6331 | 0.0 | 83.26 Neigh | 0.53738 | 0.53738 | 0.53738 | 0.0 | 5.18 Comm | 0.27822 | 0.27822 | 0.27822 | 0.0 | 2.68 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.0020812 | 0.0020812 | 0.0020812 | 0.0 | 0.02 Other | | 0.918 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354053 -456.20534 -456.20534 -336.09048 602.40279 -317.44243 -1293.2318 -456.20534 0 354100 -456.20868 -456.20868 -10.353732 -22.9711 -13.55413 5.464035 -456.20868 0 354200 -456.20887 -456.20887 -1.6076594 0.030362057 -9.1864514 4.333111 -456.20887 0 354300 -456.20887 -456.20887 3.0649134 5.7458523 2.8660718 0.58281618 -456.20887 0 354400 -456.20887 -456.20887 0.6283525 0.8961157 -0.065135371 1.0540772 -456.20887 0 354500 -456.20887 -456.20887 -0.04064073 0.050800684 -0.08492976 -0.087793115 -456.20887 0 354600 -456.20887 -456.20887 -0.00266244 -0.0092685277 -0.0027934881 0.0040746957 -456.20887 0 354700 -456.20887 -456.20887 -5.0759465e-05 -3.7002714e-06 4.4426649e-06 -0.00015302079 -456.20887 0 354800 -456.20887 -456.20887 -6.1743073e-09 -1.0332957e-08 -3.152425e-09 -5.0375405e-09 -456.20887 0 354887 -456.20887 -456.20887 1.9563604e-09 5.859752e-09 3.1475783e-09 -3.138249e-09 -456.20887 0 Loop time of 8.26967 on 1 procs for 834 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.205337562 -456.208870557 -456.208870557 Force two-norm initial, final = 1.23751 7.3305e-12 Force max component initial, final = 1.05835 4.79328e-12 Final line search alpha, max atom move = 1 4.79328e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9204 | 6.9204 | 6.9204 | 0.0 | 83.68 Neigh | 0.34719 | 0.34719 | 0.34719 | 0.0 | 4.20 Comm | 0.24473 | 0.24473 | 0.24473 | 0.0 | 2.96 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.042478 | 0.042478 | 0.042478 | 0.0 | 0.51 Other | | 0.7146 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354887 -456.32692 -456.32692 -310.4263 650.90135 -333.27852 -1248.9017 -456.32692 0 354900 -456.32978 -456.32978 -61.746484 89.560353 -343.97941 69.179608 -456.32978 0 355000 -456.33047 -456.33047 -3.3398115 -22.074671 -0.8791198 12.934357 -456.33047 0 355100 -456.33049 -456.33049 -0.96419653 -1.2071827 -0.63197636 -1.0534305 -456.33049 0 355200 -456.33049 -456.33049 -0.13371277 -0.15151746 -0.32877169 0.079150827 -456.33049 0 355300 -456.33049 -456.33049 -0.049834569 -0.13758869 -0.11241278 0.10049776 -456.33049 0 355363 -456.33049 -456.33049 -0.0027942729 0.0019577823 -0.021162505 0.010821904 -456.33049 0 Loop time of 4.84789 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 = -456.326923669 -456.330485962 -456.330485962 Force two-norm initial, final = 1.22738 2.10575e-05 Force max component initial, final = 1.02185 1.73142e-05 Final line search alpha, max atom move = 1 1.73142e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8498 | 3.8498 | 3.8498 | 0.0 | 79.41 Neigh | 0.38103 | 0.38103 | 0.38103 | 0.0 | 7.86 Comm | 0.21298 | 0.21298 | 0.21298 | 0.0 | 4.39 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.02 Other | | 0.403 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355363 -456.4417 -456.4417 -262.08417 656.56958 -337.42244 -1105.3997 -456.4417 0 355400 -456.44469 -456.44469 133.55127 36.489571 121.62743 242.53682 -456.44469 0 355500 -456.44507 -456.44507 -3.5476235 -4.5946019 -4.2469721 -1.8012965 -456.44507 0 355600 -456.44507 -456.44507 0.87355942 -0.85563259 1.8655682 1.6107426 -456.44507 0 355700 -456.44507 -456.44507 -0.50097906 -0.71277534 0.77683753 -1.5669994 -456.44507 0 355800 -456.44507 -456.44507 0.64025823 0.54799614 0.63560908 0.73716948 -456.44507 0 355900 -456.44507 -456.44507 0.03144595 -0.069464335 -0.0032405697 0.16704275 -456.44507 0 356000 -456.44507 -456.44507 0.020848582 0.062507082 0.081684745 -0.081646079 -456.44507 0 356100 -456.44507 -456.44507 -0.066977633 -0.029983941 -0.056209773 -0.11473919 -456.44507 0 356158 -456.44507 -456.44507 0.00015957934 -0.0019740239 -0.0016476169 0.0041003788 -456.44507 0 Loop time of 8.04205 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 = -456.44170372 -456.445074916 -456.445074916 Force two-norm initial, final = 1.12858 4.53431e-06 Force max component initial, final = 0.904252 3.3547e-06 Final line search alpha, max atom move = 1 3.3547e-06 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3369 | 6.3369 | 6.3369 | 0.0 | 78.80 Neigh | 0.49788 | 0.49788 | 0.49788 | 0.0 | 6.19 Comm | 0.37842 | 0.37842 | 0.37842 | 0.0 | 4.71 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.017863 | 0.017863 | 0.017863 | 0.0 | 0.22 Other | | 0.8107 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356158 -456.53945 -456.53945 -225.70458 588.15095 -336.16735 -929.09735 -456.53945 0 356200 -456.54165 -456.54165 -122.85323 -127.79989 -174.27887 -66.480935 -456.54165 0 356300 -456.54196 -456.54196 -12.555956 8.1331042 -13.917954 -31.883018 -456.54196 0 356400 -456.54198 -456.54198 2.0742721 3.473549 7.046721 -4.2974536 -456.54198 0 356500 -456.54198 -456.54198 -0.33392594 0.69464906 0.5573558 -2.2537827 -456.54198 0 356600 -456.54198 -456.54198 -0.050175509 -0.3328899 -0.036084187 0.21844756 -456.54198 0 356700 -456.54198 -456.54198 -0.028870452 -0.027346161 0.10568989 -0.16495509 -456.54198 0 356800 -456.54198 -456.54198 -0.00050797461 -0.0028593477 0.0050659853 -0.0037305614 -456.54198 0 356900 -456.54198 -456.54198 -1.69919e-06 0.00014464662 0.00039439144 -0.00054413563 -456.54198 0 356967 -456.54198 -456.54198 -4.4848159e-07 -4.5927871e-07 -4.6549817e-07 -4.2066788e-07 -456.54198 0 Loop time of 8.49171 on 1 procs for 809 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 = -456.539454383 -456.541981989 -456.541981989 Force two-norm initial, final = 0.974837 8.23086e-10 Force max component initial, final = 0.759863 3.80695e-10 Final line search alpha, max atom move = 1 3.80695e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7019 | 6.7019 | 6.7019 | 0.0 | 78.92 Neigh | 0.80308 | 0.80308 | 0.80308 | 0.0 | 9.46 Comm | 0.36761 | 0.36761 | 0.36761 | 0.0 | 4.33 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.021908 | 0.021908 | 0.021908 | 0.0 | 0.26 Other | | 0.5969 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 156 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356967 -456.60755 -456.60755 -69.966215 666.4648 -260.81336 -615.55008 -456.60755 0 357000 -456.60849 -456.60849 -58.880646 -65.338005 -36.610151 -74.693782 -456.60849 0 357100 -456.6086 -456.6086 8.2982595 11.413322 -1.7439343 15.225391 -456.6086 0 357200 -456.60861 -456.60861 -1.8685006 0.7540562 -3.6382685 -2.7212894 -456.60861 0 357300 -456.60861 -456.60861 0.08777324 0.82970313 -0.18361727 -0.38276614 -456.60861 0 357400 -456.60861 -456.60861 0.0029954598 -0.041464246 0.061765773 -0.011315147 -456.60861 0 357497 -456.60861 -456.60861 -3.9730595e-06 -7.488334e-05 -3.1349741e-05 9.4313903e-05 -456.60861 0 Loop time of 5.54361 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 = -456.60754975 -456.608607902 -456.608607902 Force two-norm initial, final = 0.791101 1.45593e-07 Force max component initial, final = 0.544963 7.71298e-08 Final line search alpha, max atom move = 1 7.71298e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4395 | 4.4395 | 4.4395 | 0.0 | 80.08 Neigh | 0.4634 | 0.4634 | 0.4634 | 0.0 | 8.36 Comm | 0.14513 | 0.14513 | 0.14513 | 0.0 | 2.62 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.02 Other | | 0.4943 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357497 -456.63563 -456.63563 8.6660938 459.4111 -253.65884 -179.75399 -456.63563 0 357500 -456.63572 -456.63572 -273.1965 -249.35884 -156.25614 -413.97452 -456.63572 0 357600 -456.63586 -456.63586 1.1885274 5.2361987 1.709792 -3.3804087 -456.63586 0 357700 -456.63586 -456.63586 1.8963402 1.4796014 1.2692859 2.9401333 -456.63586 0 357800 -456.63586 -456.63586 1.1524213 0.45407248 1.3510981 1.6520933 -456.63586 0 357900 -456.63586 -456.63586 -0.019779178 -0.16377827 0.16328069 -0.058839956 -456.63586 0 358000 -456.63586 -456.63586 0.0043049362 0.010733686 -0.00085319021 0.0030343125 -456.63586 0 358019 -456.63586 -456.63586 -0.00081426774 0.0047471679 -0.011528047 0.004338076 -456.63586 0 Loop time of 5.19535 on 1 procs for 522 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 = -456.635629841 -456.635862463 -456.635862463 Force two-norm initial, final = 0.460125 1.27699e-05 Force max component initial, final = 0.375639 9.42719e-06 Final line search alpha, max atom move = 1 9.42719e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1159 | 4.1159 | 4.1159 | 0.0 | 79.22 Neigh | 0.21669 | 0.21669 | 0.21669 | 0.0 | 4.17 Comm | 0.21067 | 0.21067 | 0.21067 | 0.0 | 4.05 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.02 Other | | 0.6508 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358019 -456.61732 -456.61732 38.340312 175.85396 -240.79322 179.9602 -456.61732 0 358100 -456.61742 -456.61742 -1.601741 -1.6991707 -1.8414479 -1.2646044 -456.61742 0 358200 -456.61742 -456.61742 0.39295956 0.84606116 1.2351023 -0.90228476 -456.61742 0 358300 -456.61742 -456.61742 0.028813732 0.02926431 0.051979238 0.0051976476 -456.61742 0 358400 -456.61742 -456.61742 -0.0038484423 -0.0037160713 -0.0041102999 -0.0037189557 -456.61742 0 358500 -456.61742 -456.61742 -5.6370541e-08 -1.4424907e-07 3.0705526e-08 -5.5568085e-08 -456.61742 0 358600 -456.61742 -456.61742 2.5331903e-10 -1.0467235e-10 7.2071916e-09 -6.3425622e-09 -456.61742 0 358700 -456.61742 -456.61742 -9.9958548e-10 -4.652826e-10 -5.8070477e-10 -1.9527691e-09 -456.61742 0 358800 -456.61742 -456.61742 8.88696e-09 3.8033501e-09 5.5945886e-09 1.7262941e-08 -456.61742 0 358803 -456.61742 -456.61742 3.4203182e-09 5.1081585e-09 4.9009417e-09 2.5185446e-10 -456.61742 0 Loop time of 7.52433 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.617318052 -456.617418155 -456.617418155 Force two-norm initial, final = 0.290101 6.5837e-12 Force max component initial, final = 0.196886 4.17652e-12 Final line search alpha, max atom move = 1 4.17652e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4076 | 6.4076 | 6.4076 | 0.0 | 85.16 Neigh | 0.091669 | 0.091669 | 0.091669 | 0.0 | 1.22 Comm | 0.28359 | 0.28359 | 0.28359 | 0.0 | 3.77 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.017872 | 0.017872 | 0.017872 | 0.0 | 0.24 Other | | 0.7233 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358803 -456.55285 -456.55285 194.04008 -153.30851 -136.55593 871.98469 -456.55285 0 358900 -456.55429 -456.55429 9.633968 10.740212 4.5763067 13.585385 -456.55429 0 359000 -456.55432 -456.55432 1.3255017 2.8019009 2.7661171 -1.5915128 -456.55432 0 359100 -456.55433 -456.55433 -1.0409092 -2.6691766 0.59558206 -1.0491331 -456.55433 0 359200 -456.55433 -456.55433 0.25591104 0.63206507 -0.1743899 0.31005793 -456.55433 0 359300 -456.55433 -456.55433 0.021665361 0.039342477 0.030643964 -0.0049903585 -456.55433 0 359313 -456.55433 -456.55433 -0.00091907431 -0.0058815168 -0.0068224952 0.0099467891 -456.55433 0 Loop time of 5.2331 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 = -456.552846988 -456.554327286 -456.554327286 Force two-norm initial, final = 0.756044 1.10882e-05 Force max component initial, final = 0.712999 8.13224e-06 Final line search alpha, max atom move = 1 8.13224e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.186 | 4.186 | 4.186 | 0.0 | 79.99 Neigh | 0.38099 | 0.38099 | 0.38099 | 0.0 | 7.28 Comm | 0.1506 | 0.1506 | 0.1506 | 0.0 | 2.88 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.02 Other | | 0.5144 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25120 ave 25120 max 25120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25120 Ave neighs/atom = 216.552 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359313 -456.44941 -456.44941 306.45098 -308.29292 -39.410171 1267.056 -456.44941 0 359400 -456.45258 -456.45258 31.282247 56.332914 -7.3063872 44.820213 -456.45258 0 359500 -456.45263 -456.45263 -2.5146229 0.60594801 -0.58567497 -7.5641418 -456.45263 0 359600 -456.45264 -456.45264 -3.4243464 -2.9158387 -3.8797897 -3.477411 -456.45264 0 359700 -456.45264 -456.45264 -0.031256634 -0.15886287 0.093251854 -0.028158886 -456.45264 0 359754 -456.45264 -456.45264 -0.0021857339 -0.032232507 0.0087042443 0.016971061 -456.45264 0 Loop time of 4.67779 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 = -456.449407436 -456.452638736 -456.452638736 Force two-norm initial, final = 1.10753 4.54851e-05 Force max component initial, final = 1.03616 2.63685e-05 Final line search alpha, max atom move = 1 2.63685e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.65 | 3.65 | 3.65 | 0.0 | 78.03 Neigh | 0.50889 | 0.50889 | 0.50889 | 0.0 | 10.88 Comm | 0.18078 | 0.18078 | 0.18078 | 0.0 | 3.86 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.00 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.02 Other | | 0.3372 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359754 -456.31644 -456.31644 339.01404 -362.13388 -43.523534 1422.6995 -456.31644 0 359800 -456.32076 -456.32076 31.906495 -52.127517 107.28948 40.557517 -456.32076 0 359900 -456.32092 -456.32092 3.8894378 0.60730116 7.2677569 3.7932554 -456.32092 0 360000 -456.32092 -456.32092 -1.8825046 -3.9185026 3.6523188 -5.3813301 -456.32092 0 360100 -456.32092 -456.32092 0.14336621 -0.1321641 0.29374571 0.26851701 -456.32092 0 360200 -456.32092 -456.32092 0.00030478061 0.0040055024 0.0080167177 -0.011107878 -456.32092 0 360300 -456.32092 -456.32092 -3.0082269e-05 -4.027053e-06 -1.4687583e-05 -7.1532169e-05 -456.32092 0 360400 -456.32092 -456.32092 2.7194423e-06 3.1710178e-06 2.5030276e-06 2.4842814e-06 -456.32092 0 360500 -456.32092 -456.32092 -2.5551251e-07 -6.9998842e-07 -1.6303754e-07 9.6488445e-08 -456.32092 0 360535 -456.32092 -456.32092 1.8494845e-08 2.5935444e-08 5.1861243e-08 -2.2312152e-08 -456.32092 0 Loop time of 7.70467 on 1 procs for 781 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 = -456.31644291 -456.320922548 -456.320922548 Force two-norm initial, final = 1.25993 6.17239e-11 Force max component initial, final = 1.16367 4.24261e-11 Final line search alpha, max atom move = 1 4.24261e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1273 | 6.1273 | 6.1273 | 0.0 | 79.53 Neigh | 0.2862 | 0.2862 | 0.2862 | 0.0 | 3.71 Comm | 0.41627 | 0.41627 | 0.41627 | 0.0 | 5.40 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.00 Modify | 0.0015464 | 0.0015464 | 0.0015464 | 0.0 | 0.02 Other | | 0.873 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360535 -456.16371 -456.16371 384.7924 -497.48796 5.6596661 1646.2055 -456.16371 0 360600 -456.16969 -456.16969 -28.79579 -73.788022 13.740978 -26.340328 -456.16969 0 360700 -456.1699 -456.1699 -0.72811927 0.029515694 -1.2624996 -0.95137389 -456.1699 0 360800 -456.1699 -456.1699 0.032336299 -3.9032028 3.9046656 0.095546084 -456.1699 0 360900 -456.16991 -456.16991 0.48097657 -1.2902542 2.3044918 0.42869208 -456.16991 0 361000 -456.16991 -456.16991 0.11389375 0.17646971 0.10197786 0.063233685 -456.16991 0 361100 -456.16991 -456.16991 0.13851136 0.17492919 0.10659816 0.13400674 -456.16991 0 361166 -456.16991 -456.16991 0.048239025 0.043740106 0.048975052 0.052001917 -456.16991 0 Loop time of 6.456 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 = -456.163705601 -456.16990575 -456.16990575 Force two-norm initial, final = 1.4732 0.000109681 Force max component initial, final = 1.34676 4.2535e-05 Final line search alpha, max atom move = 1 4.2535e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6176 | 5.6176 | 5.6176 | 0.0 | 87.01 Neigh | 0.50573 | 0.50573 | 0.50573 | 0.0 | 7.83 Comm | 0.13326 | 0.13326 | 0.13326 | 0.0 | 2.06 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0012794 | 0.0012794 | 0.0012794 | 0.0 | 0.02 Other | | 0.1979 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25059 ave 25059 max 25059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25059 Ave neighs/atom = 216.026 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361166 -456.00436 -456.00436 374.71969 -603.61494 46.974604 1680.7994 -456.00436 0 361200 -456.01055 -456.01055 8.8279115 89.023488 -163.09241 100.55266 -456.01055 0 361300 -456.01094 -456.01094 -15.363506 -32.280286 5.4364173 -19.246648 -456.01094 0 361400 -456.01095 -456.01095 -1.3518714 -1.1658029 1.0473096 -3.9371209 -456.01095 0 361500 -456.01095 -456.01095 -0.10628421 -0.24544478 -0.011575431 -0.061832403 -456.01095 0 361600 -456.01095 -456.01095 0.014430427 0.036683427 -0.0064440236 0.013051877 -456.01095 0 361700 -456.01095 -456.01095 0.00024482533 0.00041036896 0.00022816151 9.5945521e-05 -456.01095 0 361800 -456.01095 -456.01095 1.129255e-06 8.3484368e-06 1.1993865e-05 -1.6954536e-05 -456.01095 0 361831 -456.01095 -456.01095 -2.4040281e-06 -4.2111034e-06 -7.7069462e-07 -2.2302863e-06 -456.01095 0 Loop time of 6.64535 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.00436063 -456.010951773 -456.010951773 Force two-norm initial, final = 1.53174 4.02031e-09 Force max component initial, final = 1.37549 3.44799e-09 Final line search alpha, max atom move = 1 3.44799e-09 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5663 | 5.5663 | 5.5663 | 0.0 | 83.76 Neigh | 0.48733 | 0.48733 | 0.48733 | 0.0 | 7.33 Comm | 0.19446 | 0.19446 | 0.19446 | 0.0 | 2.93 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0013094 | 0.0013094 | 0.0013094 | 0.0 | 0.02 Other | | 0.3957 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361831 -455.84801 -455.84801 372.65866 -631.02195 68.455174 1680.5428 -455.84801 0 361900 -455.8539 -455.8539 20.464265 0.3245584 90.717274 -29.649036 -455.8539 0 362000 -455.85401 -455.85401 -2.2864391 -2.5062714 -1.3315748 -3.0214712 -455.85401 0 362100 -455.85401 -455.85401 -0.81091827 -2.1496143 -1.2342825 0.95114197 -455.85401 0 362200 -455.85401 -455.85401 0.066476293 -1.0144071 -0.088880473 1.3027165 -455.85401 0 362300 -455.85401 -455.85401 0.011053748 0.098231754 -0.0081460015 -0.056924508 -455.85401 0 362388 -455.85401 -455.85401 0.0023876804 -0.0050098217 0.011011342 0.001161521 -455.85401 0 Loop time of 5.56362 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 = -455.848009771 -455.854007874 -455.854007874 Force two-norm initial, final = 1.53825 1.27049e-05 Force max component initial, final = 1.37566 9.01509e-06 Final line search alpha, max atom move = 1 9.01509e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2614 | 4.2614 | 4.2614 | 0.0 | 76.59 Neigh | 0.38193 | 0.38193 | 0.38193 | 0.0 | 6.86 Comm | 0.23366 | 0.23366 | 0.23366 | 0.0 | 4.20 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.017416 | 0.017416 | 0.017416 | 0.0 | 0.31 Other | | 0.669 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362388 -455.70117 -455.70117 324.26188 -680.29853 72.833366 1580.2508 -455.70117 0 362400 -455.70551 -455.70551 74.710516 -435.2222 -147.23057 806.58432 -455.70551 0 362500 -455.70637 -455.70637 3.3178914 6.5697621 -2.2847147 5.6686269 -455.70637 0 362600 -455.70639 -455.70639 1.1767125 3.5987899 -2.8056659 2.7370133 -455.70639 0 362700 -455.70639 -455.70639 0.13750317 -0.14256904 0.83970303 -0.28462447 -455.70639 0 362800 -455.70639 -455.70639 0.19128103 0.038006406 0.54214836 -0.0063116605 -455.70639 0 362900 -455.70639 -455.70639 0.06009507 0.07171763 -0.021749669 0.13031725 -455.70639 0 363000 -455.70639 -455.70639 -0.044037785 -0.0089146155 -0.037016445 -0.086182296 -455.70639 0 363100 -455.70639 -455.70639 0.017951654 0.016571266 0.016668935 0.020614761 -455.70639 0 363200 -455.70639 -455.70639 4.821234e-07 2.9885018e-06 2.6933679e-06 -4.2354995e-06 -455.70639 0 363282 -455.70639 -455.70639 1.0018395e-07 6.0274567e-08 -1.6515421e-07 4.0543149e-07 -455.70639 0 Loop time of 8.83296 on 1 procs for 894 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 = -455.701165886 -455.706389514 -455.706389514 Force two-norm initial, final = 1.47116 3.63062e-10 Force max component initial, final = 1.29388 3.31921e-10 Final line search alpha, max atom move = 1 3.31921e-10 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0837 | 7.0837 | 7.0837 | 0.0 | 80.20 Neigh | 0.30885 | 0.30885 | 0.30885 | 0.0 | 3.50 Comm | 0.30924 | 0.30924 | 0.30924 | 0.0 | 3.50 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.022171 | 0.022171 | 0.022171 | 0.0 | 0.25 Other | | 1.109 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363282 -455.57181 -455.57181 319.48199 -540.31174 76.106605 1422.6511 -455.57181 0 363300 -455.57544 -455.57544 4.0444369 1.0555735 -17.370124 28.447861 -455.57544 0 363400 -455.57593 -455.57593 -3.1485318 -4.0545271 -2.5741713 -2.8168969 -455.57593 0 363500 -455.57593 -455.57593 0.83530293 1.6945959 -1.1310577 1.9423706 -455.57593 0 363600 -455.57593 -455.57593 -0.20528776 -0.073991834 -0.30942955 -0.23244191 -455.57593 0 363700 -455.57593 -455.57593 -0.0014939601 0.030974746 -0.034829084 -0.00062754217 -455.57593 0 363800 -455.57593 -455.57593 -1.8082273e-05 4.8649851e-05 0.00012707312 -0.00022996979 -455.57593 0 363900 -455.57593 -455.57593 5.2322617e-08 1.5985831e-08 9.8451144e-08 4.2530877e-08 -455.57593 0 364000 -455.57593 -455.57593 3.6578261e-09 -5.9334355e-09 2.5932551e-08 -9.025637e-09 -455.57593 0 364065 -455.57593 -455.57593 1.1480971e-09 1.4076942e-09 1.433155e-09 6.0344203e-10 -455.57593 0 Loop time of 7.62392 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.57181313 -455.575934727 -455.575934727 Force two-norm initial, final = 1.30284 3.38158e-12 Force max component initial, final = 1.16512 1.1739e-12 Final line search alpha, max atom move = 1 1.1739e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9772 | 5.9772 | 5.9772 | 0.0 | 78.40 Neigh | 0.26821 | 0.26821 | 0.26821 | 0.0 | 3.52 Comm | 0.31393 | 0.31393 | 0.31393 | 0.0 | 4.12 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.017851 | 0.017851 | 0.017851 | 0.0 | 0.23 Other | | 1.046 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364065 -455.46366 -455.46366 243.074 -527.16636 69.969748 1186.4186 -455.46366 0 364100 -455.46633 -455.46633 195.26393 136.13229 154.91095 294.74857 -455.46633 0 364200 -455.46649 -455.46649 7.6443379 16.071355 5.0632974 1.7983611 -455.46649 0 364300 -455.46649 -455.46649 -0.34985822 -1.1695191 -2.7570894 2.8770338 -455.46649 0 364400 -455.46649 -455.46649 0.36924014 -0.0086539594 0.74355054 0.37282383 -455.46649 0 364500 -455.46649 -455.46649 -0.007204778 0.0015768217 -0.041733263 0.018542108 -455.46649 0 364599 -455.46649 -455.46649 0.0018243743 0.00089866019 0.0027468654 0.0018275972 -455.46649 0 Loop time of 5.35982 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 = -455.463656954 -455.466489984 -455.466489984 Force two-norm initial, final = 1.10899 3.35272e-06 Force max component initial, final = 0.971869 2.25036e-06 Final line search alpha, max atom move = 1 2.25036e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4122 | 4.4122 | 4.4122 | 0.0 | 82.32 Neigh | 0.28863 | 0.28863 | 0.28863 | 0.0 | 5.39 Comm | 0.18755 | 0.18755 | 0.18755 | 0.0 | 3.50 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.02 Other | | 0.4702 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364599 -455.37965 -455.37965 222.13889 -368.20853 103.53734 931.08786 -455.37965 0 364600 -455.37979 -455.37979 -162.91531 -206.04109 -92.476072 -190.22877 -455.37979 0 364700 -455.38138 -455.38138 5.8590075 11.418081 5.0630508 1.0958908 -455.38138 0 364800 -455.38138 -455.38138 0.66156066 -0.3825045 0.3355087 2.0316778 -455.38138 0 364900 -455.38138 -455.38138 0.062306804 0.66582755 0.46561509 -0.94452223 -455.38138 0 365000 -455.38138 -455.38138 -0.11190604 -0.030908225 -0.0094501617 -0.29535972 -455.38138 0 365100 -455.38138 -455.38138 -0.028234101 -0.034128138 -0.022501832 -0.028072332 -455.38138 0 365200 -455.38138 -455.38138 0.0001324689 0.00024561638 0.00050593037 -0.00035414005 -455.38138 0 365300 -455.38138 -455.38138 2.0049381e-05 2.883894e-05 -4.2464308e-05 7.377351e-05 -455.38138 0 365400 -455.38138 -455.38138 4.0981769e-08 9.8533727e-08 -6.995863e-08 9.4370209e-08 -455.38138 0 365482 -455.38138 -455.38138 -2.5837525e-09 -1.3396834e-08 -5.3528485e-09 1.0998425e-08 -455.38138 0 Loop time of 8.56789 on 1 procs for 883 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 = -455.379648547 -455.381384635 -455.381384635 Force two-norm initial, final = 0.85896 1.58017e-11 Force max component initial, final = 0.762846 1.09792e-11 Final line search alpha, max atom move = 1 1.09792e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2518 | 7.2518 | 7.2518 | 0.0 | 84.64 Neigh | 0.23924 | 0.23924 | 0.23924 | 0.0 | 2.79 Comm | 0.34781 | 0.34781 | 0.34781 | 0.0 | 4.06 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0017385 | 0.0017385 | 0.0017385 | 0.0 | 0.02 Other | | 0.7269 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365482 -455.32309 -455.32309 192.32075 -253.57552 184.06661 646.47117 -455.32309 0 365500 -455.32382 -455.32382 -82.614519 -26.461873 -93.260141 -128.12154 -455.32382 0 365600 -455.32392 -455.32392 -0.035175472 7.2107064 -2.0717255 -5.2445073 -455.32392 0 365700 -455.32392 -455.32392 1.5531699 -2.5050092 2.8177144 4.3468045 -455.32392 0 365800 -455.32392 -455.32392 0.42445338 -0.13594389 0.75041974 0.65888429 -455.32392 0 365900 -455.32392 -455.32392 -0.037520206 -0.051525218 -0.013677489 -0.047357911 -455.32392 0 365996 -455.32392 -455.32392 -0.00026804508 -0.00041502537 -0.0008763455 0.00048723562 -455.32392 0 Loop time of 5.12028 on 1 procs for 514 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 = -455.323086047 -455.323919142 -455.323919142 Force two-norm initial, final = 0.611461 1.75112e-06 Force max component initial, final = 0.52975 7.18156e-07 Final line search alpha, max atom move = 1 7.18156e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0295 | 4.0295 | 4.0295 | 0.0 | 78.70 Neigh | 0.30238 | 0.30238 | 0.30238 | 0.0 | 5.91 Comm | 0.10408 | 0.10408 | 0.10408 | 0.0 | 2.03 Output | 0.020542 | 0.020542 | 0.020542 | 0.0 | 0.40 Modify | 0.021431 | 0.021431 | 0.021431 | 0.0 | 0.42 Other | | 0.6424 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365996 -455.29429 -455.29429 130.87811 -68.669509 64.73103 396.57282 -455.29429 0 366000 -455.2944 -455.2944 -322.90879 -370.37988 -513.81353 -84.532952 -455.2944 0 366100 -455.29454 -455.29454 -3.6371341 -7.8439331 -1.3333776 -1.7340916 -455.29454 0 366200 -455.29454 -455.29454 -0.099410622 -0.27774005 0.099911094 -0.12040291 -455.29454 0 366300 -455.29454 -455.29454 0.064289579 0.039474542 0.0072830733 0.14611112 -455.29454 0 366400 -455.29454 -455.29454 -0.00049631864 0.00065059439 -0.0078530237 0.0057134734 -455.29454 0 366449 -455.29454 -455.29454 -0.00019211805 -3.2239471e-05 0.00059409576 -0.0011382104 -455.29454 0 Loop time of 4.44809 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 = -455.294290114 -455.294541934 -455.294541934 Force two-norm initial, final = 0.344622 1.10399e-06 Force max component initial, final = 0.325014 9.3283e-07 Final line search alpha, max atom move = 1 9.3283e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9067 | 3.9067 | 3.9067 | 0.0 | 87.83 Neigh | 0.13749 | 0.13749 | 0.13749 | 0.0 | 3.09 Comm | 0.14879 | 0.14879 | 0.14879 | 0.0 | 3.35 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.02 Other | | 0.2539 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24985 ave 24985 max 24985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24985 Ave neighs/atom = 215.388 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366449 -455.29415 -455.29415 67.199576 76.575892 46.401185 78.621651 -455.29415 0 366500 -455.29419 -455.29419 -3.3759854 2.5233777 -3.5554659 -9.0958681 -455.29419 0 366600 -455.29419 -455.29419 0.67759311 1.3210394 -0.096996075 0.80873596 -455.29419 0 366700 -455.29419 -455.29419 1.0386483 1.2492943 0.8206239 1.0460268 -455.29419 0 366800 -455.29419 -455.29419 0.42762748 0.40950139 0.65571336 0.2176677 -455.29419 0 366900 -455.29419 -455.29419 -0.59303304 -0.77062311 -0.8925717 -0.1159043 -455.29419 0 367000 -455.29419 -455.29419 0.027319144 -0.039286837 0.012964645 0.10827962 -455.29419 0 367100 -455.29419 -455.29419 -0.0045643275 -0.00064033319 -9.6500068e-05 -0.012956149 -455.29419 0 367200 -455.29419 -455.29419 -4.812493e-06 -4.4841041e-06 -1.4228275e-06 -8.5305474e-06 -455.29419 0 367286 -455.29419 -455.29419 -1.1639176e-08 -2.2495889e-08 -9.1807108e-10 -1.1503568e-08 -455.29419 0 Loop time of 7.97953 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.294149301 -455.294193491 -455.294193491 Force two-norm initial, final = 0.102051 5.67918e-11 Force max component initial, final = 0.0644405 1.84386e-11 Final line search alpha, max atom move = 1 1.84386e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7018 | 6.7018 | 6.7018 | 0.0 | 83.99 Neigh | 0.22129 | 0.22129 | 0.22129 | 0.0 | 2.77 Comm | 0.201 | 0.201 | 0.201 | 0.0 | 2.52 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.00 Modify | 0.0016596 | 0.0016596 | 0.0016596 | 0.0 | 0.02 Other | | 0.8534 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24985 ave 24985 max 24985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24985 Ave neighs/atom = 215.388 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367286 -455.32224 -455.32224 -57.723153 161.16371 -18.273979 -316.05919 -455.32224 0 367300 -455.32243 -455.32243 53.830097 76.922604 71.367115 13.200571 -455.32243 0 367400 -455.32247 -455.32247 3.9563781 5.2904249 3.4301765 3.1485329 -455.32247 0 367500 -455.32247 -455.32247 -0.061949839 -0.14148264 0.041478011 -0.085844892 -455.32247 0 367600 -455.32247 -455.32247 -0.030659917 -0.051804947 0.013883331 -0.054058136 -455.32247 0 367700 -455.32247 -455.32247 4.4757459e-06 3.8759732e-06 6.1351838e-06 3.4160807e-06 -455.32247 0 367800 -455.32247 -455.32247 1.8535963e-08 2.3864996e-08 1.5763544e-08 1.5979349e-08 -455.32247 0 367900 -455.32247 -455.32247 -4.1613795e-08 -4.5844418e-08 -6.6723522e-09 -7.2324615e-08 -455.32247 0 367928 -455.32247 -455.32247 6.1153692e-09 1.7686934e-09 1.2006817e-08 4.5705975e-09 -455.32247 0 Loop time of 6.12194 on 1 procs for 642 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 = -455.322241543 -455.322474139 -455.322474139 Force two-norm initial, final = 0.304257 1.19196e-11 Force max component initial, final = 0.259061 9.84126e-12 Final line search alpha, max atom move = 1 9.84126e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4886 | 5.4886 | 5.4886 | 0.0 | 89.65 Neigh | 0.095248 | 0.095248 | 0.095248 | 0.0 | 1.56 Comm | 0.19799 | 0.19799 | 0.19799 | 0.0 | 3.23 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0012379 | 0.0012379 | 0.0012379 | 0.0 | 0.02 Other | | 0.3386 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367928 -455.37757 -455.37757 -305.27388 135.6021 -230.9249 -820.49885 -455.37757 0 368000 -455.37888 -455.37888 -14.517298 -6.9233483 -64.929712 28.301165 -455.37888 0 368100 -455.37898 -455.37898 -1.7341146 -4.8306276 7.3571563 -7.7288724 -455.37898 0 368200 -455.37899 -455.37899 -0.8306484 -2.7395326 -0.42109076 0.66867812 -455.37899 0 368300 -455.37899 -455.37899 -3.2367563 -4.0311752 -2.6741509 -3.0049427 -455.37899 0 368400 -455.37899 -455.37899 -0.22503336 -0.40846798 -0.40389741 0.13726531 -455.37899 0 368500 -455.37899 -455.37899 -0.09132483 -0.10878598 -0.096095327 -0.06909318 -455.37899 0 368600 -455.37899 -455.37899 -0.012406789 -0.013601191 -0.00885635 -0.014762825 -455.37899 0 368700 -455.37899 -455.37899 0.00012520897 0.00016573103 0.00019810995 1.178594e-05 -455.37899 0 368800 -455.37899 -455.37899 1.6454903e-07 -6.1991695e-07 6.4162447e-07 4.7193957e-07 -455.37899 0 368858 -455.37899 -455.37899 -4.9193325e-08 4.4901018e-08 -1.8881949e-07 -3.6615044e-09 -455.37899 0 Loop time of 9.57594 on 1 procs for 930 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.377568253 -455.378991174 -455.378991174 Force two-norm initial, final = 0.732289 2.1832e-10 Force max component initial, final = 0.672499 1.54735e-10 Final line search alpha, max atom move = 1 1.54735e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.56 | 7.56 | 7.56 | 0.0 | 78.95 Neigh | 0.79408 | 0.79408 | 0.79408 | 0.0 | 8.29 Comm | 0.44385 | 0.44385 | 0.44385 | 0.0 | 4.64 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.0018532 | 0.0018532 | 0.0018532 | 0.0 | 0.02 Other | | 0.7758 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 164 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368858 -455.46261 -455.46261 -305.99969 274.15998 -103.09926 -1089.0598 -455.46261 0 368900 -455.46464 -455.46464 7.585763 3.4944782 -66.664604 85.927414 -455.46464 0 369000 -455.46491 -455.46491 2.6806225 2.1230214 1.8218704 4.0969756 -455.46491 0 369100 -455.46492 -455.46492 -2.6715884 2.0450958 -8.2920667 -1.7677942 -455.46492 0 369200 -455.46492 -455.46492 -0.059859396 -0.31135664 -0.22748852 0.35926697 -455.46492 0 369300 -455.46492 -455.46492 1.0852112 1.0330912 1.8783206 0.34422173 -455.46492 0 369400 -455.46492 -455.46492 -0.041182775 -0.21238846 0.16490582 -0.076065686 -455.46492 0 369500 -455.46492 -455.46492 -0.0073612337 -0.053430869 0.038930392 -0.0075832239 -455.46492 0 369600 -455.46492 -455.46492 9.3063761e-06 0.000155546 0.00017883038 -0.00030645726 -455.46492 0 369648 -455.46492 -455.46492 1.0719378e-07 -3.5250071e-08 -1.8922226e-07 5.4605368e-07 -455.46492 0 Loop time of 7.99101 on 1 procs for 790 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.462610503 -455.464918216 -455.464918216 Force two-norm initial, final = 0.958521 1.94704e-09 Force max component initial, final = 0.892404 4.78294e-10 Final line search alpha, max atom move = 1 4.78294e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4841 | 6.4841 | 6.4841 | 0.0 | 81.14 Neigh | 0.61619 | 0.61619 | 0.61619 | 0.0 | 7.71 Comm | 0.28606 | 0.28606 | 0.28606 | 0.0 | 3.58 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0015314 | 0.0015314 | 0.0015314 | 0.0 | 0.02 Other | | 0.6028 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369648 -455.5742 -455.5742 -141.37195 544.16491 26.106404 -994.38715 -455.5742 0 369700 -455.57671 -455.57671 -31.975339 26.579501 -81.232038 -41.273478 -455.57671 0 369800 -455.5768 -455.5768 0.75345426 -1.3996812 5.7456767 -2.0856327 -455.5768 0 369900 -455.57681 -455.57681 0.79812372 2.3146873 -1.3768663 1.4565502 -455.57681 0 370000 -455.57681 -455.57681 0.26315783 -0.0065704195 0.6850784 0.11096551 -455.57681 0 370100 -455.57681 -455.57681 -0.12527341 -0.055608559 0.13395292 -0.45416459 -455.57681 0 370200 -455.57681 -455.57681 0.53679057 0.32650382 0.4566004 0.82726748 -455.57681 0 370300 -455.57681 -455.57681 -0.0090718477 -0.1692622 -0.041674195 0.18372085 -455.57681 0 370311 -455.57681 -455.57681 -0.053945463 -0.1373806 0.03483112 -0.059286904 -455.57681 0 Loop time of 6.52959 on 1 procs for 663 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.57420135 -455.576806589 -455.576806589 Force two-norm initial, final = 0.976018 0.00014656 Force max component initial, final = 0.814623 0.000112511 Final line search alpha, max atom move = 1 0.000112511 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6378 | 5.6378 | 5.6378 | 0.0 | 86.34 Neigh | 0.26863 | 0.26863 | 0.26863 | 0.0 | 4.11 Comm | 0.15351 | 0.15351 | 0.15351 | 0.0 | 2.35 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.0013292 | 0.0013292 | 0.0013292 | 0.0 | 0.02 Other | | 0.4681 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370311 -455.70648 -455.70648 -247.73339 371.26703 6.6401031 -1121.1073 -455.70648 0 370400 -455.71058 -455.71058 -15.213265 8.6188384 -107.50843 53.2498 -455.71058 0 370500 -455.71072 -455.71072 0.15189166 14.377937 -5.3558232 -8.5664392 -455.71072 0 370600 -455.71073 -455.71073 -0.72678642 0.52595107 -1.8811597 -0.82515061 -455.71073 0 370700 -455.71073 -455.71073 -2.075328 -2.7171039 -1.8263498 -1.6825304 -455.71073 0 370800 -455.71073 -455.71073 -0.09596059 -0.024414496 -0.032882166 -0.23058511 -455.71073 0 370900 -455.71073 -455.71073 0.043524272 0.10249487 0.037506209 -0.0094282637 -455.71073 0 371000 -455.71073 -455.71073 0.006338895 0.015639502 -0.025215001 0.028592184 -455.71073 0 371036 -455.71073 -455.71073 -0.0018455967 -0.00072117054 0.0088019183 -0.013617538 -455.71073 0 Loop time of 7.52356 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 = -455.706477315 -455.710727726 -455.710727726 Force two-norm initial, final = 1.03108 1.33562e-05 Force max component initial, final = 0.918305 1.11549e-05 Final line search alpha, max atom move = 1 1.11549e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0761 | 6.0761 | 6.0761 | 0.0 | 80.76 Neigh | 0.60547 | 0.60547 | 0.60547 | 0.0 | 8.05 Comm | 0.25545 | 0.25545 | 0.25545 | 0.0 | 3.40 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.0014207 | 0.0014207 | 0.0014207 | 0.0 | 0.02 Other | | 0.5848 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 Neighbor list builds = 134 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371036 -455.85782 -455.85782 -221.81618 579.84573 9.6673224 -1254.9616 -455.85782 0 371100 -455.86259 -455.86259 -16.025275 25.838006 -23.519332 -50.394498 -455.86259 0 371200 -455.86283 -455.86283 -0.66636791 0.40269798 -2.0756856 -0.3261161 -455.86283 0 371300 -455.86283 -455.86283 0.097121049 1.7346935 -1.1587409 -0.2845894 -455.86283 0 371400 -455.86283 -455.86283 -0.01604543 -0.0052610226 -0.019778574 -0.023096694 -455.86283 0 371486 -455.86283 -455.86283 -0.00031624338 0.00023946934 -0.00096755978 -0.00022063968 -455.86283 0 Loop time of 4.67326 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 = -455.857819758 -455.862833415 -455.862833415 Force two-norm initial, final = 1.19843 9.27537e-07 Force max component initial, final = 1.02766 7.92176e-07 Final line search alpha, max atom move = 1 7.92176e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6025 | 3.6025 | 3.6025 | 0.0 | 77.09 Neigh | 0.40289 | 0.40289 | 0.40289 | 0.0 | 8.62 Comm | 0.12765 | 0.12765 | 0.12765 | 0.0 | 2.73 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.02 Other | | 0.5392 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371486 -456.01907 -456.01907 -270.60433 593.88027 -63.874331 -1341.8189 -456.01907 0 371500 -456.02359 -456.02359 196.51828 196.37708 62.394229 330.78351 -456.02359 0 371600 -456.02481 -456.02481 6.1978068 22.411302 12.785997 -16.603879 -456.02481 0 371700 -456.02482 -456.02482 0.60517253 -0.25325588 1.6292104 0.43956312 -456.02482 0 371800 -456.02482 -456.02482 0.29720673 0.59944985 0.025053926 0.26711641 -456.02482 0 371900 -456.02482 -456.02482 0.0063891733 0.012423759 0.012259531 -0.0055157697 -456.02482 0 371979 -456.02482 -456.02482 4.512919e-07 -7.0145841e-05 9.5298102e-05 -2.3798385e-05 -456.02482 0 Loop time of 5.0311 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 = -456.019068003 -456.024817187 -456.024817187 Force two-norm initial, final = 1.2733 9.90238e-08 Force max component initial, final = 1.09853 7.80064e-08 Final line search alpha, max atom move = 1 7.80064e-08 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9569 | 3.9569 | 3.9569 | 0.0 | 78.65 Neigh | 0.34184 | 0.34184 | 0.34184 | 0.0 | 6.79 Comm | 0.26363 | 0.26363 | 0.26363 | 0.0 | 5.24 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.02 Other | | 0.4676 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371979 -456.18201 -456.18201 -270.0003 559.07849 -41.54181 -1327.5376 -456.18201 0 372000 -456.18712 -456.18712 30.635317 106.01403 -19.312151 5.2040683 -456.18712 0 372100 -456.18778 -456.18778 -1.5005221 4.5169952 -0.11693365 -8.9016278 -456.18778 0 372200 -456.18779 -456.18779 5.8725973 9.2781725 8.122315 0.2173044 -456.18779 0 372300 -456.18779 -456.18779 2.7314294 0.28269903 2.6428888 5.2687005 -456.18779 0 372400 -456.18779 -456.18779 0.064623282 0.11752425 -0.2931981 0.36954371 -456.18779 0 372500 -456.18779 -456.18779 -0.01464144 -0.01625002 0.012968998 -0.040643298 -456.18779 0 372600 -456.18779 -456.18779 0.0014271064 0.0012410046 0.0011773908 0.0018629237 -456.18779 0 372700 -456.18779 -456.18779 5.9043241e-05 2.0076677e-05 0.000102322 5.4731047e-05 -456.18779 0 372800 -456.18779 -456.18779 -6.4031682e-08 -1.8224232e-08 -1.1594415e-07 -5.7926661e-08 -456.18779 0 372900 -456.18779 -456.18779 8.638824e-10 1.2635941e-08 -2.4971516e-08 1.4927222e-08 -456.18779 0 372961 -456.18779 -456.18779 1.4902356e-09 -9.4426685e-09 2.4825073e-09 1.1430868e-08 -456.18779 0 Loop time of 9.74238 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.182008336 -456.187794375 -456.187794375 Force two-norm initial, final = 1.25182 1.32011e-11 Force max component initial, final = 1.08656 9.35739e-12 Final line search alpha, max atom move = 1 9.35739e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7858 | 7.7858 | 7.7858 | 0.0 | 79.92 Neigh | 0.49159 | 0.49159 | 0.49159 | 0.0 | 5.05 Comm | 0.42987 | 0.42987 | 0.42987 | 0.0 | 4.41 Output | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.00 Modify | 0.0019307 | 0.0019307 | 0.0019307 | 0.0 | 0.02 Other | | 1.033 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25109 ave 25109 max 25109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25109 Ave neighs/atom = 216.457 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372961 -456.33546 -456.33546 -278.28274 543.3571 -93.793318 -1284.412 -456.33546 0 373000 -456.34017 -456.34017 90.922583 180.46675 46.171827 46.129177 -456.34017 0 373100 -456.34072 -456.34072 2.8657343 1.8586561 1.9007797 4.8377671 -456.34072 0 373200 -456.34074 -456.34074 0.85862191 -1.150754 0.8591862 2.8674335 -456.34074 0 373300 -456.34074 -456.34074 -0.15622227 -0.41548703 -0.70978021 0.65660044 -456.34074 0 373400 -456.34074 -456.34074 -0.013051709 -0.022376666 -0.013313008 -0.0034654538 -456.34074 0 373500 -456.34074 -456.34074 4.7513473e-05 0.00028522388 0.0003598863 -0.00050256976 -456.34074 0 373600 -456.34074 -456.34074 7.6850215e-06 8.2940452e-06 -5.1109674e-07 1.5272116e-05 -456.34074 0 373700 -456.34074 -456.34074 2.2129498e-07 2.7955312e-07 3.6083254e-07 2.3499262e-08 -456.34074 0 373800 -456.34074 -456.34074 -6.5418999e-09 -1.2044027e-08 -2.0633975e-08 1.3052303e-08 -456.34074 0 373832 -456.34074 -456.34074 -8.8371041e-10 -4.6315498e-09 8.6823826e-10 1.1121803e-09 -456.34074 0 Loop time of 8.70353 on 1 procs for 871 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.335458096 -456.340736836 -456.340736836 Force two-norm initial, final = 1.21013 7.0758e-12 Force max component initial, final = 1.051 3.788e-12 Final line search alpha, max atom move = 1 3.788e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9095 | 6.9095 | 6.9095 | 0.0 | 79.39 Neigh | 0.49141 | 0.49141 | 0.49141 | 0.0 | 5.65 Comm | 0.39494 | 0.39494 | 0.39494 | 0.0 | 4.54 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.001698 | 0.001698 | 0.001698 | 0.0 | 0.02 Other | | 0.9056 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 95 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373832 -456.46801 -456.46801 -232.87382 421.40779 -50.208312 -1069.821 -456.46801 0 373900 -456.47169 -456.47169 69.054167 54.122185 41.984162 111.05616 -456.47169 0 374000 -456.47183 -456.47183 -0.50810038 0.34853744 -3.4680818 1.5952432 -456.47183 0 374100 -456.47183 -456.47183 -1.4573883 -0.47658576 -2.5510633 -1.3445157 -456.47183 0 374200 -456.47184 -456.47184 -0.0040580631 -0.013226219 0.0085071228 -0.0074550934 -456.47184 0 374300 -456.47184 -456.47184 5.591836e-05 6.0791719e-05 6.4250743e-05 4.2712617e-05 -456.47184 0 374400 -456.47184 -456.47184 -1.0476878e-07 2.8563821e-07 -9.2897866e-08 -5.0704669e-07 -456.47184 0 374465 -456.47184 -456.47184 1.699959e-08 9.2647314e-09 4.2702246e-08 -9.6820747e-10 -456.47184 0 Loop time of 6.4132 on 1 procs for 633 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 = -456.468014034 -456.471835095 -456.471835095 Force two-norm initial, final = 1.00154 4.06547e-11 Force max component initial, final = 0.875196 3.49289e-11 Final line search alpha, max atom move = 1 3.49289e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.34 | 5.34 | 5.34 | 0.0 | 83.27 Neigh | 0.42955 | 0.42955 | 0.42955 | 0.0 | 6.70 Comm | 0.17805 | 0.17805 | 0.17805 | 0.0 | 2.78 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.001265 | 0.001265 | 0.001265 | 0.0 | 0.02 Other | | 0.4641 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25105 ave 25105 max 25105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25105 Ave neighs/atom = 216.422 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374465 -456.56841 -456.56841 21.518393 492.95706 152.71823 -581.1201 -456.56841 0 374500 -456.57001 -456.57001 -7.0279213 -31.861077 -34.269516 45.04683 -456.57001 0 374600 -456.57013 -456.57013 -0.38819653 0.64053337 -1.165498 -0.63962498 -456.57013 0 374700 -456.57014 -456.57014 0.18322589 -4.7280844 0.64414997 4.6336121 -456.57014 0 374800 -456.57015 -456.57015 1.3330991 1.7242453 2.668069 -0.39301695 -456.57015 0 374900 -456.57015 -456.57015 0.54905277 1.0949583 0.39981506 0.15238492 -456.57015 0 375000 -456.57015 -456.57015 -0.35844805 -0.57965321 -0.33198845 -0.16370248 -456.57015 0 375100 -456.57015 -456.57015 -0.0060148482 -0.022493186 0.024372699 -0.019924058 -456.57015 0 375200 -456.57015 -456.57015 -2.0237138e-05 -0.00033416901 -0.00046951592 0.00074297352 -456.57015 0 375300 -456.57015 -456.57015 2.4352879e-08 -2.281607e-07 1.6121223e-07 1.4000711e-07 -456.57015 0 375400 -456.57015 -456.57015 1.0337413e-07 1.9487133e-07 5.98152e-08 5.5435875e-08 -456.57015 0 375500 -456.57015 -456.57015 1.7128278e-09 1.7950822e-09 3.7057911e-09 -3.6238989e-10 -456.57015 0 375600 -456.57015 -456.57015 -3.1241638e-11 -1.9109825e-09 6.1208039e-09 -4.3035464e-09 -456.57015 0 375609 -456.57015 -456.57015 -2.4349944e-10 -1.9050566e-09 6.30489e-09 -5.1303317e-09 -456.57015 0 Loop time of 11.1205 on 1 procs for 1144 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 = -456.568413206 -456.570147201 -456.570147201 Force two-norm initial, final = 0.680696 7.17355e-12 Force max component initial, final = 0.475303 5.1569e-12 Final line search alpha, max atom move = 1 5.1569e-12 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2662 | 9.2662 | 9.2662 | 0.0 | 83.33 Neigh | 0.44191 | 0.44191 | 0.44191 | 0.0 | 3.97 Comm | 0.41579 | 0.41579 | 0.41579 | 0.0 | 3.74 Output | 0.02089 | 0.02089 | 0.02089 | 0.0 | 0.19 Modify | 0.0022659 | 0.0022659 | 0.0022659 | 0.0 | 0.02 Other | | 0.9735 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375609 -456.62714 -456.62714 -55.811285 128.63879 169.10448 -465.17713 -456.62714 0 375700 -456.62777 -456.62777 -2.3060712 -5.9306712 -0.24487034 -0.742672 -456.62777 0 375800 -456.62778 -456.62778 0.46351302 -1.1174469 0.2833909 2.2245951 -456.62778 0 375900 -456.62778 -456.62778 0.53744972 0.76712085 0.083148104 0.76208021 -456.62778 0 376000 -456.62778 -456.62778 0.1687029 0.25852419 0.35740793 -0.10982343 -456.62778 0 376051 -456.62778 -456.62778 -0.001023384 -0.00060658915 -0.00098628656 -0.0014772763 -456.62778 0 Loop time of 4.38682 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 = -456.627142117 -456.627779897 -456.627779897 Force two-norm initial, final = 0.443265 2.05566e-06 Force max component initial, final = 0.380472 1.20839e-06 Final line search alpha, max atom move = 1 1.20839e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6467 | 3.6467 | 3.6467 | 0.0 | 83.13 Neigh | 0.24076 | 0.24076 | 0.24076 | 0.0 | 5.49 Comm | 0.063207 | 0.063207 | 0.063207 | 0.0 | 1.44 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.02 Other | | 0.4351 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376051 -456.63955 -456.63955 68.793752 -166.12338 223.76497 148.73966 -456.63955 0 376100 -456.6396 -456.6396 7.8637904 2.0139092 18.835712 2.7417505 -456.6396 0 376200 -456.63961 -456.63961 -0.72889837 1.5106233 -0.00037832436 -3.6969401 -456.63961 0 376300 -456.63961 -456.63961 -0.43945703 -0.26528718 -0.5046726 -0.54841132 -456.63961 0 376400 -456.63961 -456.63961 -0.22024011 -0.13310942 -0.48308111 -0.044529812 -456.63961 0 376500 -456.63961 -456.63961 -0.0011461975 0.00065993977 -0.0015555634 -0.0025429689 -456.63961 0 376515 -456.63961 -456.63961 0.00015400485 -0.00046895862 0.0013572122 -0.00042623906 -456.63961 0 Loop time of 4.43652 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 = -456.639549365 -456.639608576 -456.639608576 Force two-norm initial, final = 0.26101 1.30018e-06 Force max component initial, final = 0.183012 1.10998e-06 Final line search alpha, max atom move = 1 1.10998e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7182 | 3.7182 | 3.7182 | 0.0 | 83.81 Neigh | 0.097996 | 0.097996 | 0.097996 | 0.0 | 2.21 Comm | 0.18502 | 0.18502 | 0.18502 | 0.0 | 4.17 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.02 Other | | 0.4342 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376515 -456.60702 -456.60702 33.044817 -410.27696 205.60639 303.80502 -456.60702 0 376600 -456.60731 -456.60731 -1.160108 -2.2549664 -1.2226357 -0.002722054 -456.60731 0 376700 -456.60731 -456.60731 0.29693482 0.7387046 1.2649312 -1.1128313 -456.60731 0 376800 -456.60731 -456.60731 -0.25291695 -0.23775945 -0.15365898 -0.36733243 -456.60731 0 376900 -456.60731 -456.60731 -0.00076949972 0.059878883 -0.047039709 -0.015147673 -456.60731 0 377000 -456.60731 -456.60731 -0.00067575935 -0.0009016581 -0.00082225847 -0.00030336148 -456.60731 0 377100 -456.60731 -456.60731 1.8231395e-05 -6.5737675e-05 6.5788471e-05 5.4643389e-05 -456.60731 0 377172 -456.60731 -456.60731 1.2166034e-08 -7.4702376e-08 -1.7271452e-08 1.2847193e-07 -456.60731 0 Loop time of 6.27602 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.607017059 -456.607314277 -456.607314277 Force two-norm initial, final = 0.459295 2.74249e-10 Force max component initial, final = 0.335569 1.05071e-10 Final line search alpha, max atom move = 1 1.05071e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3223 | 5.3223 | 5.3223 | 0.0 | 84.80 Neigh | 0.13752 | 0.13752 | 0.13752 | 0.0 | 2.19 Comm | 0.20402 | 0.20402 | 0.20402 | 0.0 | 3.25 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.021778 | 0.021778 | 0.021778 | 0.0 | 0.35 Other | | 0.5902 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377172 -456.53804 -456.53804 106.01338 -594.44456 241.89708 670.58761 -456.53804 0 377200 -456.53916 -456.53916 -5.0606045 -11.093502 -3.517526 -0.57078604 -456.53916 0 377300 -456.53923 -456.53923 -2.0976272 -3.3437521 -5.2665654 2.3174358 -456.53923 0 377400 -456.53923 -456.53923 -1.8444272 -1.182698 -3.0314507 -1.3191328 -456.53923 0 377500 -456.53923 -456.53923 0.097735845 0.048664963 0.72475415 -0.48021158 -456.53923 0 377600 -456.53923 -456.53923 -0.004970678 -0.0070075823 -0.0059858919 -0.0019185596 -456.53923 0 377700 -456.53923 -456.53923 -1.9803116e-06 -2.1299748e-05 -4.5434415e-06 1.9902254e-05 -456.53923 0 377800 -456.53923 -456.53923 -7.0369726e-06 -2.0994174e-06 -1.3658209e-05 -5.3532914e-06 -456.53923 0 377900 -456.53923 -456.53923 7.3209545e-08 1.1564202e-07 1.0906711e-08 9.3079903e-08 -456.53923 0 378000 -456.53923 -456.53923 3.068475e-10 1.674314e-09 -2.9552768e-10 -4.5824382e-10 -456.53923 0 378035 -456.53923 -456.53923 1.8774729e-09 1.2817246e-08 3.9060484e-09 -1.1090875e-08 -456.53923 0 Loop time of 8.32396 on 1 procs for 863 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 = -456.53803652 -456.539232416 -456.539232416 Force two-norm initial, final = 0.782857 1.44273e-11 Force max component initial, final = 0.548491 1.04869e-11 Final line search alpha, max atom move = 1 1.04869e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9897 | 6.9897 | 6.9897 | 0.0 | 83.97 Neigh | 0.19568 | 0.19568 | 0.19568 | 0.0 | 2.35 Comm | 0.26093 | 0.26093 | 0.26093 | 0.0 | 3.13 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.02213 | 0.02213 | 0.02213 | 0.0 | 0.27 Other | | 0.8552 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378035 -456.44188 -456.44188 226.81103 -632.44237 340.82777 972.04769 -456.44188 0 378100 -456.44417 -456.44417 0.83050644 12.185862 -32.693027 22.998685 -456.44417 0 378200 -456.44422 -456.44422 0.82591074 4.7197837 2.8990327 -5.1410841 -456.44422 0 378300 -456.44422 -456.44422 -0.040564758 -0.058607615 -0.20480446 0.1417178 -456.44422 0 378400 -456.44422 -456.44422 0.016344433 0.28460143 -0.065167634 -0.1704005 -456.44422 0 378500 -456.44422 -456.44422 0.0015977654 0.0032984312 0.0019143654 -0.00041950057 -456.44422 0 378600 -456.44422 -456.44422 1.277306e-05 5.4736668e-06 1.6641765e-05 1.6203749e-05 -456.44422 0 378700 -456.44422 -456.44422 4.4322764e-07 3.8709339e-07 4.9198033e-07 4.5060919e-07 -456.44422 0 378800 -456.44422 -456.44422 -9.3920052e-09 -1.9815719e-08 -1.2576892e-08 4.2165959e-09 -456.44422 0 378900 -456.44422 -456.44422 -5.5014913e-09 -1.3120827e-08 -1.336428e-08 9.980633e-09 -456.44422 0 379000 -456.44422 -456.44422 3.9158639e-09 1.1330134e-08 1.5847992e-08 -1.5430534e-08 -456.44422 0 379100 -456.44422 -456.44422 5.0668216e-12 -8.161495e-10 -1.5811367e-10 9.8946364e-10 -456.44422 0 379177 -456.44422 -456.44422 -7.9069062e-09 -1.3574629e-09 -1.0146913e-08 -1.2216343e-08 -456.44422 0 Loop time of 11.0229 on 1 procs for 1142 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.441878755 -456.44422051 -456.44422051 Force two-norm initial, final = 1.02549 1.32586e-11 Force max component initial, final = 0.795115 9.99159e-12 Final line search alpha, max atom move = 1 9.99159e-12 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3033 | 9.3033 | 9.3033 | 0.0 | 84.40 Neigh | 0.29065 | 0.29065 | 0.29065 | 0.0 | 2.64 Comm | 0.49646 | 0.49646 | 0.49646 | 0.0 | 4.50 Output | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.00 Modify | 0.0023177 | 0.0023177 | 0.0023177 | 0.0 | 0.02 Other | | 0.9297 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379177 -456.3612 -456.3612 173.22837 -11.448349 -283.20598 814.33945 -456.3612 0 379200 -456.36257 -456.36257 51.543558 60.956146 54.343267 39.331261 -456.36257 0 379300 -456.36272 -456.36272 2.7208954 2.4662288 5.7648452 -0.068387812 -456.36272 0 379400 -456.36272 -456.36272 1.7581922 3.4770456 0.91168905 0.88584197 -456.36272 0 379500 -456.36272 -456.36272 0.45356593 0.1763024 0.6938096 0.49058577 -456.36272 0 379600 -456.36272 -456.36272 -0.043761367 0.026519533 0.0025360706 -0.16033971 -456.36272 0 379658 -456.36272 -456.36272 -0.046915086 -0.044755768 -0.13417893 0.038189437 -456.36272 0 Loop time of 4.7146 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 = -456.361198336 -456.36271711 -456.36271711 Force two-norm initial, final = 0.739313 0.000125125 Force max component initial, final = 0.666204 0.000109793 Final line search alpha, max atom move = 1 0.000109793 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6703 | 3.6703 | 3.6703 | 0.0 | 77.85 Neigh | 0.16982 | 0.16982 | 0.16982 | 0.0 | 3.60 Comm | 0.29712 | 0.29712 | 0.29712 | 0.0 | 6.30 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.02 Other | | 0.5762 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 37 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379658 -456.23533 -456.23533 292.02775 -682.24898 274.86652 1283.4657 -456.23533 0 379700 -456.23893 -456.23893 -40.239328 -48.138336 -89.334116 16.754469 -456.23893 0 379800 -456.23913 -456.23913 -4.8786005 -6.8999137 -8.7489016 1.0130139 -456.23913 0 379900 -456.23913 -456.23913 0.7028431 -1.9103854 0.38865852 3.6302562 -456.23913 0 380000 -456.23913 -456.23913 -0.0079009303 0.00080164322 -0.029109958 0.0046055236 -456.23913 0 380100 -456.23913 -456.23913 -1.0356262e-06 -4.0883267e-06 -2.2746943e-05 2.3728391e-05 -456.23913 0 380200 -456.23913 -456.23913 1.9651387e-07 6.3515119e-08 1.2212142e-07 4.0390507e-07 -456.23913 0 380300 -456.23913 -456.23913 -5.1175332e-09 -3.8164624e-08 6.136444e-08 -3.8552415e-08 -456.23913 0 380332 -456.23913 -456.23913 2.2450683e-09 1.4643673e-08 1.2272224e-09 -9.1356901e-09 -456.23913 0 Loop time of 6.66688 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 = -456.235329822 -456.239128181 -456.239128181 Force two-norm initial, final = 1.26052 1.70635e-11 Force max component initial, final = 1.05011 1.19866e-11 Final line search alpha, max atom move = 1 1.19866e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6677 | 5.6677 | 5.6677 | 0.0 | 85.01 Neigh | 0.23002 | 0.23002 | 0.23002 | 0.0 | 3.45 Comm | 0.17484 | 0.17484 | 0.17484 | 0.0 | 2.62 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.021754 | 0.021754 | 0.021754 | 0.0 | 0.33 Other | | 0.5722 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380332 -456.10774 -456.10774 272.87909 -758.47388 259.39517 1317.716 -456.10774 0 380400 -456.11158 -456.11158 -2.2468007 -17.250811 12.741824 -2.2314149 -456.11158 0 380500 -456.11164 -456.11164 0.62942515 -1.8082683 0.050375457 3.6461682 -456.11164 0 380600 -456.11165 -456.11165 -2.6455553 -2.5910742 -3.2845701 -2.0610216 -456.11165 0 380698 -456.11165 -456.11165 -0.04217123 -0.0361316 -0.045620079 -0.044762011 -456.11165 0 Loop time of 3.70454 on 1 procs for 366 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 = -456.107744909 -456.111645824 -456.111645824 Force two-norm initial, final = 1.31186 6.92957e-05 Force max component initial, final = 1.07832 3.73337e-05 Final line search alpha, max atom move = 1 3.73337e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0472 | 3.0472 | 3.0472 | 0.0 | 82.26 Neigh | 0.23466 | 0.23466 | 0.23466 | 0.0 | 6.33 Comm | 0.19865 | 0.19865 | 0.19865 | 0.0 | 5.36 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.02 Other | | 0.2233 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380698 -455.98601 -455.98601 296.40281 -625.71349 239.98065 1274.9413 -455.98601 0 380700 -455.98637 -455.98637 205.0414 407.29142 233.87499 -26.042215 -455.98637 0 380800 -455.98954 -455.98954 15.65332 18.091113 -8.4204474 37.289293 -455.98954 0 380900 -455.98955 -455.98955 1.0852737 6.3169287 1.5336943 -4.5948017 -455.98955 0 381000 -455.98955 -455.98955 0.0026993565 0.0021311719 -0.0004765862 0.0064434838 -455.98955 0 381100 -455.98955 -455.98955 0.0024615094 0.0048243917 -7.8097704e-05 0.0026382341 -455.98955 0 381200 -455.98955 -455.98955 1.0575657e-06 3.1454004e-06 -5.334373e-06 5.3616697e-06 -455.98955 0 381300 -455.98955 -455.98955 -6.9268676e-11 2.4942758e-08 3.2204335e-08 -5.7354899e-08 -455.98955 0 381349 -455.98955 -455.98955 -6.0820531e-09 5.3718003e-09 -7.0739193e-09 -1.654404e-08 -455.98955 0 Loop time of 6.36542 on 1 procs for 651 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 = -455.986007275 -455.989549182 -455.989549182 Force two-norm initial, final = 1.2276 1.6524e-11 Force max component initial, final = 1.04351 1.35394e-11 Final line search alpha, max atom move = 1 1.35394e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3337 | 5.3337 | 5.3337 | 0.0 | 83.79 Neigh | 0.20095 | 0.20095 | 0.20095 | 0.0 | 3.16 Comm | 0.19755 | 0.19755 | 0.19755 | 0.0 | 3.10 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0013061 | 0.0013061 | 0.0013061 | 0.0 | 0.02 Other | | 0.6317 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381349 -455.87873 -455.87873 235.62094 -561.3454 139.34752 1128.8607 -455.87873 0 381400 -455.88142 -455.88142 -7.6938565 -31.925187 5.0859367 3.7576807 -455.88142 0 381500 -455.88148 -455.88148 2.762415 1.0828252 1.7867137 5.4177061 -455.88148 0 381600 -455.88148 -455.88148 1.2575339 1.1883372 0.93905485 1.6452096 -455.88148 0 381700 -455.88148 -455.88148 0.69218471 0.55485485 0.93689282 0.58480645 -455.88148 0 381800 -455.88148 -455.88148 -0.14690233 -0.06421964 -0.19040263 -0.18608472 -455.88148 0 381813 -455.88148 -455.88148 -0.040086294 -0.038006798 -0.064318382 -0.017933703 -455.88148 0 Loop time of 4.59424 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 = -455.878728953 -455.88148221 -455.88148221 Force two-norm initial, final = 1.08098 8.59207e-05 Force max component initial, final = 0.924121 5.26573e-05 Final line search alpha, max atom move = 1 5.26573e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8257 | 3.8257 | 3.8257 | 0.0 | 83.27 Neigh | 0.29673 | 0.29673 | 0.29673 | 0.0 | 6.46 Comm | 0.14608 | 0.14608 | 0.14608 | 0.0 | 3.18 Output | 0.020597 | 0.020597 | 0.020597 | 0.0 | 0.45 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.02 Other | | 0.3042 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 47 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381813 -455.79052 -455.79052 132.45473 -540.35415 26.202087 911.51625 -455.79052 0 381900 -455.79225 -455.79225 -41.918055 -28.93687 -52.146973 -44.670322 -455.79225 0 382000 -455.79227 -455.79227 0.91145745 1.0594378 0.48590766 1.1890269 -455.79227 0 382100 -455.79227 -455.79227 0.017485347 -0.060021274 0.082242973 0.030234342 -455.79227 0 382200 -455.79227 -455.79227 4.9935046e-05 4.8880238e-05 5.0027655e-05 5.0897246e-05 -455.79227 0 382300 -455.79227 -455.79227 8.9697073e-09 4.7979062e-09 5.8260538e-09 1.6285162e-08 -455.79227 0 382376 -455.79227 -455.79227 7.5485744e-10 3.4828333e-09 4.1256803e-09 -5.3439413e-09 -455.79227 0 Loop time of 5.54401 on 1 procs for 563 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 = -455.790516546 -455.792270487 -455.792270487 Force two-norm initial, final = 0.900448 7.32786e-12 Force max component initial, final = 0.746328 4.37496e-12 Final line search alpha, max atom move = 1 4.37496e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4952 | 4.4952 | 4.4952 | 0.0 | 81.08 Neigh | 0.27983 | 0.27983 | 0.27983 | 0.0 | 5.05 Comm | 0.16734 | 0.16734 | 0.16734 | 0.0 | 3.02 Output | 0.016533 | 0.016533 | 0.016533 | 0.0 | 0.30 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.02 Other | | 0.584 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382376 -455.72423 -455.72423 149.03138 -370.33394 122.3548 695.07328 -455.72423 0 382400 -455.72512 -455.72512 42.725281 -3.871928 75.20409 56.843681 -455.72512 0 382500 -455.72523 -455.72523 -14.602049 -15.363839 -19.423895 -9.0184124 -455.72523 0 382600 -455.72523 -455.72523 0.085781232 -1.1536349 0.30732463 1.103654 -455.72523 0 382700 -455.72523 -455.72523 0.41325906 0.86311245 0.35754974 0.019114995 -455.72523 0 382800 -455.72523 -455.72523 -0.0048560252 0.090938542 0.118093 -0.22359962 -455.72523 0 382900 -455.72523 -455.72523 -0.00091865849 0.0023334294 0.0026567316 -0.0077461365 -455.72523 0 383000 -455.72523 -455.72523 -8.0313079e-06 3.1208195e-05 3.1326233e-05 -8.6628352e-05 -455.72523 0 383100 -455.72523 -455.72523 -1.6652332e-07 3.9298053e-06 1.5255377e-06 -5.9549129e-06 -455.72523 0 383200 -455.72523 -455.72523 1.2900329e-08 1.9794067e-08 2.7318947e-09 1.6175024e-08 -455.72523 0 383266 -455.72523 -455.72523 3.3196319e-09 5.0587632e-09 5.9816672e-09 -1.0815349e-09 -455.72523 0 Loop time of 8.66071 on 1 procs for 890 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.724226608 -455.72523375 -455.72523375 Force two-norm initial, final = 0.677289 8.6373e-12 Force max component initial, final = 0.569166 4.89836e-12 Final line search alpha, max atom move = 1 4.89836e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4822 | 7.4822 | 7.4822 | 0.0 | 86.39 Neigh | 0.32459 | 0.32459 | 0.32459 | 0.0 | 3.75 Comm | 0.23034 | 0.23034 | 0.23034 | 0.0 | 2.66 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.022194 | 0.022194 | 0.022194 | 0.0 | 0.26 Other | | 0.6011 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383266 -455.68229 -455.68229 97.33148 -214.90699 77.89703 429.0044 -455.68229 0 383300 -455.68265 -455.68265 6.2708754 7.8960653 9.3065119 1.6100489 -455.68265 0 383400 -455.68267 -455.68267 -2.3629571 -2.912609 -1.8842404 -2.2920219 -455.68267 0 383500 -455.68267 -455.68267 -1.5138649 -1.1056809 -1.1915371 -2.2443766 -455.68267 0 383600 -455.68267 -455.68267 -0.72573843 -0.20036356 -0.071937802 -1.9049139 -455.68267 0 383700 -455.68267 -455.68267 -0.12318742 -0.14389624 -0.085127618 -0.14053841 -455.68267 0 383800 -455.68267 -455.68267 -0.00080993372 -0.0018281776 0.0018506823 -0.0024523059 -455.68267 0 383900 -455.68267 -455.68267 -6.3254893e-05 -4.2637783e-05 -6.9401738e-05 -7.7725158e-05 -455.68267 0 384000 -455.68267 -455.68267 5.3996114e-08 1.5498434e-06 -1.3744213e-06 -1.3433778e-08 -455.68267 0 384079 -455.68267 -455.68267 -1.6697038e-08 3.8640269e-08 8.6090537e-09 -9.7340436e-08 -455.68267 0 Loop time of 7.77802 on 1 procs for 813 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.682287189 -455.682667304 -455.682667304 Force two-norm initial, final = 0.413055 8.88257e-11 Force max component initial, final = 0.35133 7.97137e-11 Final line search alpha, max atom move = 1 7.97137e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7523 | 6.7523 | 6.7523 | 0.0 | 86.81 Neigh | 0.12378 | 0.12378 | 0.12378 | 0.0 | 1.59 Comm | 0.25267 | 0.25267 | 0.25267 | 0.0 | 3.25 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.0015903 | 0.0015903 | 0.0015903 | 0.0 | 0.02 Other | | 0.6473 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384079 -455.66659 -455.66659 103.57501 28.046529 112.85259 169.8259 -455.66659 0 384100 -455.66664 -455.66664 -2.4241682 20.431191 -31.022911 3.3192154 -455.66664 0 384200 -455.66665 -455.66665 -1.5255985 -3.0067914 -0.20623528 -1.3637688 -455.66665 0 384300 -455.66665 -455.66665 1.302643 0.69682149 -1.7072316 4.9183391 -455.66665 0 384400 -455.66665 -455.66665 0.091862798 0.10277851 0.16529109 0.0075187886 -455.66665 0 384412 -455.66665 -455.66665 -0.07682523 -0.071725858 0.042223383 -0.20097321 -455.66665 0 Loop time of 3.18744 on 1 procs for 333 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 = -455.666585644 -455.666650501 -455.666650501 Force two-norm initial, final = 0.174256 0.000181726 Force max component initial, final = 0.139087 0.000164602 Final line search alpha, max atom move = 1 0.000164602 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6837 | 2.6837 | 2.6837 | 0.0 | 84.20 Neigh | 0.074439 | 0.074439 | 0.074439 | 0.0 | 2.34 Comm | 0.075568 | 0.075568 | 0.075568 | 0.0 | 2.37 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.02 Other | | 0.353 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384412 -455.67856 -455.67856 -178.33378 7.2659258 -112.67258 -429.59468 -455.67856 0 384500 -455.67882 -455.67882 1.86887 7.3673197 -6.2831129 4.5224032 -455.67882 0 384600 -455.67884 -455.67884 4.0863304 5.1479876 6.9313298 0.17967378 -455.67884 0 384700 -455.67884 -455.67884 -0.83442778 -2.1420167 -1.0358803 0.6746136 -455.67884 0 384800 -455.67884 -455.67884 0.054755574 0.026782634 -0.049246748 0.18673084 -455.67884 0 384900 -455.67884 -455.67884 0.022747193 -0.0013734821 0.062605201 0.0070098617 -455.67884 0 385000 -455.67884 -455.67884 0.026724245 0.0016970245 0.039721083 0.038754626 -455.67884 0 385100 -455.67884 -455.67884 0.010720464 0.026113948 -0.0016043845 0.0076518277 -455.67884 0 385200 -455.67884 -455.67884 5.6772369e-06 -5.1887553e-05 -8.369797e-05 0.00015261723 -455.67884 0 385300 -455.67884 -455.67884 4.5320741e-09 -2.6881782e-09 -1.4864637e-08 3.1149038e-08 -455.67884 0 385400 -455.67884 -455.67884 8.6523707e-09 1.0480066e-08 1.1626387e-08 3.8506594e-09 -455.67884 0 385462 -455.67884 -455.67884 -2.0468049e-09 -1.1850251e-08 -8.4043261e-09 1.4114163e-08 -455.67884 0 Loop time of 10.2747 on 1 procs for 1050 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.678561089 -455.678837094 -455.678837094 Force two-norm initial, final = 0.369619 1.69057e-11 Force max component initial, final = 0.351859 1.15601e-11 Final line search alpha, max atom move = 1 1.15601e-11 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4421 | 8.4421 | 8.4421 | 0.0 | 82.16 Neigh | 0.41827 | 0.41827 | 0.41827 | 0.0 | 4.07 Comm | 0.27287 | 0.27287 | 0.27287 | 0.0 | 2.66 Output | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.00 Modify | 0.0020738 | 0.0020738 | 0.0020738 | 0.0 | 0.02 Other | | 1.139 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 81 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385462 -455.71818 -455.71818 -80.216557 214.89662 -32.730933 -422.81536 -455.71818 0 385500 -455.71867 -455.71867 43.605414 31.475512 48.228597 51.112134 -455.71867 0 385600 -455.71873 -455.71873 -0.53155038 2.3850451 2.7031033 -6.6827995 -455.71873 0 385700 -455.71873 -455.71873 -1.020698 -3.8370719 1.2034025 -0.42842474 -455.71873 0 385800 -455.71873 -455.71873 1.1128215 0.79457629 2.2632333 0.28065483 -455.71873 0 385900 -455.71873 -455.71873 0.040610365 0.31355007 -0.015569865 -0.17614911 -455.71873 0 386000 -455.71873 -455.71873 0.063313867 0.20130735 0.057263516 -0.068629265 -455.71873 0 386100 -455.71873 -455.71873 -0.0060160717 0.01172867 0.00013069657 -0.029907582 -455.71873 0 386200 -455.71873 -455.71873 0.00091813512 0.0019283548 -0.00011861016 0.00094466072 -455.71873 0 386300 -455.71873 -455.71873 2.1376028e-07 2.4779063e-07 2.0677448e-07 1.8671574e-07 -455.71873 0 386340 -455.71873 -455.71873 -6.288931e-09 -6.4383277e-09 -2.1073614e-09 -1.0321104e-08 -455.71873 0 Loop time of 8.81862 on 1 procs for 878 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.718182876 -455.718728124 -455.718728124 Force two-norm initial, final = 0.40687 1.40894e-11 Force max component initial, final = 0.346269 8.45297e-12 Final line search alpha, max atom move = 1 8.45297e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.231 | 7.231 | 7.231 | 0.0 | 82.00 Neigh | 0.50656 | 0.50656 | 0.50656 | 0.0 | 5.74 Comm | 0.33499 | 0.33499 | 0.33499 | 0.0 | 3.80 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.0017517 | 0.0017517 | 0.0017517 | 0.0 | 0.02 Other | | 0.744 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386340 -455.78483 -455.78483 -171.07467 351.15211 -78.978666 -785.39745 -455.78483 0 386400 -455.78597 -455.78597 -23.715111 -29.119186 6.8318926 -48.858041 -455.78597 0 386500 -455.78602 -455.78602 0.32147241 -0.51814005 0.6978315 0.78472578 -455.78602 0 386600 -455.78602 -455.78602 1.9161917 2.1028492 2.236416 1.4093098 -455.78602 0 386700 -455.78602 -455.78602 -0.46993755 -0.19442637 -0.48826874 -0.72711756 -455.78602 0 386800 -455.78602 -455.78602 -0.7414783 -0.57539341 -0.66866169 -0.98037981 -455.78602 0 386900 -455.78602 -455.78602 -0.014106187 -0.032174161 -0.0073232438 -0.0028211556 -455.78602 0 387000 -455.78602 -455.78602 -0.030431052 0.13402028 -0.087996852 -0.13731658 -455.78602 0 387047 -455.78602 -455.78602 0.094243416 0.072502331 0.16389245 0.046335471 -455.78602 0 Loop time of 6.93868 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 = -455.784830245 -455.786018314 -455.786018314 Force two-norm initial, final = 0.731653 0.000152738 Force max component initial, final = 0.643147 0.000134198 Final line search alpha, max atom move = 1 0.000134198 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1385 | 6.1385 | 6.1385 | 0.0 | 88.47 Neigh | 0.23395 | 0.23395 | 0.23395 | 0.0 | 3.37 Comm | 0.22004 | 0.22004 | 0.22004 | 0.0 | 3.17 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0013838 | 0.0013838 | 0.0013838 | 0.0 | 0.02 Other | | 0.3445 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25064 ave 25064 max 25064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25064 Ave neighs/atom = 216.069 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387047 -455.87529 -455.87529 -126.49705 548.51615 -23.420761 -904.58654 -455.87529 0 387100 -455.87705 -455.87705 -34.598682 -26.406847 -81.333498 3.9442995 -455.87705 0 387200 -455.87713 -455.87713 -5.9401458 -16.072917 1.0703022 -2.8178225 -455.87713 0 387300 -455.87713 -455.87713 -0.38363552 -0.17012675 0.14767806 -1.1284579 -455.87713 0 387400 -455.87713 -455.87713 -0.043590287 0.13922069 -0.64051083 0.37051928 -455.87713 0 387500 -455.87713 -455.87713 0.0075530827 -0.010710262 0.023074746 0.010294764 -455.87713 0 387600 -455.87713 -455.87713 1.9260525e-05 -9.4001821e-05 -1.3795616e-05 0.00016557901 -455.87713 0 387666 -455.87713 -455.87713 4.4477889e-05 5.6023321e-05 9.7944853e-05 -2.0534505e-05 -455.87713 0 Loop time of 6.34706 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 = -455.875293788 -455.877132237 -455.877132237 Force two-norm initial, final = 0.899239 9.62856e-08 Force max component initial, final = 0.740659 8.01907e-08 Final line search alpha, max atom move = 1 8.01907e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2229 | 5.2229 | 5.2229 | 0.0 | 82.29 Neigh | 0.43108 | 0.43108 | 0.43108 | 0.0 | 6.79 Comm | 0.22196 | 0.22196 | 0.22196 | 0.0 | 3.50 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.001229 | 0.001229 | 0.001229 | 0.0 | 0.02 Other | | 0.4696 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25069 ave 25069 max 25069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25069 Ave neighs/atom = 216.112 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387666 -455.98361 -455.98361 -256.21943 539.68973 -200.22919 -1108.1188 -455.98361 0 387700 -455.9862 -455.9862 -53.886171 -7.2360102 -67.482381 -86.940122 -455.9862 0 387800 -455.98643 -455.98643 -1.3379504 -4.1195296 -1.0005233 1.1062016 -455.98643 0 387900 -455.98644 -455.98644 -0.36407392 -1.0726589 1.1459866 -1.1655494 -455.98644 0 388000 -455.98644 -455.98644 -0.79951454 0.085628759 -1.1365702 -1.3476022 -455.98644 0 388100 -455.98644 -455.98644 -0.080252236 -0.086288652 0.015620078 -0.17008813 -455.98644 0 388200 -455.98644 -455.98644 -0.0067374601 -0.013792195 -0.0066758197 0.00025563419 -455.98644 0 388236 -455.98644 -455.98644 0.024192372 0.057352736 0.023898844 -0.0086744634 -455.98644 0 Loop time of 5.84636 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 = -455.983610377 -455.986435341 -455.986435341 Force two-norm initial, final = 1.06461 5.17126e-05 Force max component initial, final = 0.907217 4.69379e-05 Final line search alpha, max atom move = 1 4.69379e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6255 | 4.6255 | 4.6255 | 0.0 | 79.12 Neigh | 0.38125 | 0.38125 | 0.38125 | 0.0 | 6.52 Comm | 0.18243 | 0.18243 | 0.18243 | 0.0 | 3.12 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.02 Other | | 0.6558 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25065 ave 25065 max 25065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25065 Ave neighs/atom = 216.078 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388236 -456.10678 -456.10678 -380.58157 566.82766 -330.82407 -1377.7483 -456.10678 0 388300 -456.11068 -456.11068 7.5983252 -12.43876 -10.318833 45.552569 -456.11068 0 388400 -456.11079 -456.11079 -3.958854 -9.4836221 3.1562271 -5.5491672 -456.11079 0 388500 -456.1108 -456.1108 2.0023156 -0.0099395627 6.7617743 -0.74488801 -456.1108 0 388600 -456.1108 -456.1108 -0.0051731954 -0.16084078 0.10687182 0.038449381 -456.1108 0 388700 -456.1108 -456.1108 -0.014313063 -0.019763776 -0.0073927769 -0.015782638 -456.1108 0 388757 -456.1108 -456.1108 -0.00098154559 -0.0012327951 0.0025605925 -0.0042724342 -456.1108 0 Loop time of 5.32747 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 = -456.106781102 -456.110795933 -456.110795933 Force two-norm initial, final = 1.29441 4.31045e-06 Force max component initial, final = 1.12774 3.49747e-06 Final line search alpha, max atom move = 1 3.49747e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1676 | 4.1676 | 4.1676 | 0.0 | 78.23 Neigh | 0.41696 | 0.41696 | 0.41696 | 0.0 | 7.83 Comm | 0.22019 | 0.22019 | 0.22019 | 0.0 | 4.13 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.02 Other | | 0.5216 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388757 -456.23749 -456.23749 -392.94011 602.28047 -354.15442 -1426.9464 -456.23749 0 388800 -456.24149 -456.24149 50.423902 -12.930939 44.977903 119.22474 -456.24149 0 388900 -456.24186 -456.24186 7.8540201 14.186673 2.8408642 6.5345229 -456.24186 0 389000 -456.24187 -456.24187 -1.3790985 -2.7558152 0.27642119 -1.6579016 -456.24187 0 389100 -456.24187 -456.24187 -0.097606608 0.073878118 -0.27051631 -0.096181629 -456.24187 0 389200 -456.24187 -456.24187 0.034065416 0.011740148 0.049470671 0.040985428 -456.24187 0 389300 -456.24187 -456.24187 0.0015215088 0.007103586 -0.010918103 0.0083790436 -456.24187 0 389400 -456.24187 -456.24187 -7.4591836e-05 -8.3170373e-05 -0.00016533547 2.4730338e-05 -456.24187 0 389425 -456.24187 -456.24187 -9.7527152e-05 -0.00021137567 -9.1396128e-05 1.0190339e-05 -456.24187 0 Loop time of 6.79529 on 1 procs for 668 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 = -456.23749254 -456.241873708 -456.241873708 Force two-norm initial, final = 1.34734 1.89089e-07 Force max component initial, final = 1.16772 1.72887e-07 Final line search alpha, max atom move = 1 1.72887e-07 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4434 | 5.4434 | 5.4434 | 0.0 | 80.11 Neigh | 0.4965 | 0.4965 | 0.4965 | 0.0 | 7.31 Comm | 0.15965 | 0.15965 | 0.15965 | 0.0 | 2.35 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0012944 | 0.0012944 | 0.0012944 | 0.0 | 0.02 Other | | 0.6942 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 Neighbor list builds = 90 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389425 -456.36484 -456.36484 -287.8437 634.85877 -268.8909 -1229.499 -456.36484 0 389500 -456.36848 -456.36848 -19.796943 -40.863799 -57.200664 38.673634 -456.36848 0 389600 -456.36851 -456.36851 0.18091935 0.79633757 0.23512577 -0.48870529 -456.36851 0 389700 -456.36851 -456.36851 0.64634068 0.67421972 0.10498033 1.159822 -456.36851 0 389800 -456.36851 -456.36851 0.15857069 -3.4918945 1.1631124 2.8044941 -456.36851 0 389900 -456.36851 -456.36851 -0.029106281 -0.032679626 -0.022415597 -0.032223619 -456.36851 0 389932 -456.36851 -456.36851 -0.039103225 0.0046196437 -0.077106678 -0.044822641 -456.36851 0 Loop time of 5.05345 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 = -456.364836129 -456.368509971 -456.368509971 Force two-norm initial, final = 1.20074 7.31285e-05 Force max component initial, final = 1.00589 6.30804e-05 Final line search alpha, max atom move = 1 6.30804e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.382 | 4.382 | 4.382 | 0.0 | 86.71 Neigh | 0.24896 | 0.24896 | 0.24896 | 0.0 | 4.93 Comm | 0.18068 | 0.18068 | 0.18068 | 0.0 | 3.58 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.02 Other | | 0.2407 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 216.828 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389932 -456.47692 -456.47692 -255.69236 564.94305 -260.59915 -1071.421 -456.47692 0 390000 -456.47993 -456.47993 -40.33926 -48.237803 -55.472032 -17.307946 -456.47993 0 390100 -456.48007 -456.48007 -0.52986983 -0.16564038 -1.9957328 0.57176367 -456.48007 0 390200 -456.48008 -456.48008 -0.39932275 -1.0103243 -0.34373489 0.15609094 -456.48008 0 390300 -456.48008 -456.48008 -0.03514137 -0.038109154 -0.045363316 -0.021951639 -456.48008 0 390400 -456.48008 -456.48008 0.00016815631 0.00035004309 -0.0003967718 0.00055119766 -456.48008 0 390500 -456.48008 -456.48008 -5.7708341e-06 -2.0428088e-05 -2.4405384e-05 2.7520969e-05 -456.48008 0 390600 -456.48008 -456.48008 -1.9154786e-06 -3.1754751e-06 -4.1709892e-06 1.6000285e-06 -456.48008 0 390700 -456.48008 -456.48008 1.945703e-09 -2.1324802e-08 2.575e-08 1.4119114e-09 -456.48008 0 390778 -456.48008 -456.48008 -2.6055932e-08 -1.3593914e-08 -4.9408632e-08 -1.5165251e-08 -456.48008 0 Loop time of 8.40889 on 1 procs for 846 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 = -456.476919994 -456.480077869 -456.480077869 Force two-norm initial, final = 1.05551 4.39792e-11 Force max component initial, final = 0.876397 4.04119e-11 Final line search alpha, max atom move = 1 4.04119e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0191 | 7.0191 | 7.0191 | 0.0 | 83.47 Neigh | 0.3482 | 0.3482 | 0.3482 | 0.0 | 4.14 Comm | 0.40004 | 0.40004 | 0.40004 | 0.0 | 4.76 Output | 0.020782 | 0.020782 | 0.020782 | 0.0 | 0.25 Modify | 0.022009 | 0.022009 | 0.022009 | 0.0 | 0.26 Other | | 0.5988 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390778 -456.56222 -456.56222 -135.67252 589.42265 -204.93155 -791.50866 -456.56222 0 390800 -456.5637 -456.5637 28.234227 146.85674 201.18616 -263.34022 -456.5637 0 390900 -456.56412 -456.56412 6.8881901 -2.7893401 11.677819 11.776092 -456.56412 0 391000 -456.56414 -456.56414 -0.14939128 4.7901645 -4.0589266 -1.1794117 -456.56414 0 391100 -456.56414 -456.56414 -0.90764921 -1.0328159 -0.94931765 -0.74081405 -456.56414 0 391200 -456.56414 -456.56414 0.06391852 -0.026945316 0.18588661 0.032814262 -456.56414 0 391300 -456.56414 -456.56414 0.0042142324 0.016123483 -0.043748171 0.040267385 -456.56414 0 391400 -456.56414 -456.56414 0.0027979944 0.0058553491 0.0022209532 0.00031768101 -456.56414 0 391500 -456.56414 -456.56414 -9.3591389e-06 -2.9494599e-05 6.5425425e-06 -5.1253603e-06 -456.56414 0 391586 -456.56414 -456.56414 7.8483904e-09 1.461118e-08 -1.5292006e-08 2.4225997e-08 -456.56414 0 Loop time of 8.25021 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.562217425 -456.564140513 -456.564140513 Force two-norm initial, final = 0.853481 4.83034e-11 Force max component initial, final = 0.647295 1.98149e-11 Final line search alpha, max atom move = 1 1.98149e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7734 | 6.7734 | 6.7734 | 0.0 | 82.10 Neigh | 0.516 | 0.516 | 0.516 | 0.0 | 6.25 Comm | 0.20984 | 0.20984 | 0.20984 | 0.0 | 2.54 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.0016534 | 0.0016534 | 0.0016534 | 0.0 | 0.02 Other | | 0.7491 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 Neighbor list builds = 110 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391586 -456.61082 -456.61082 0.089330895 512.59356 -150.76464 -361.56092 -456.61082 0 391600 -456.61122 -456.61122 80.407254 36.566142 138.08312 66.572502 -456.61122 0 391700 -456.61131 -456.61131 12.590239 0.4839617 20.324842 16.961914 -456.61131 0 391800 -456.61132 -456.61132 0.39989272 -2.285682 3.1538116 0.33154857 -456.61132 0 391900 -456.61132 -456.61132 1.1811743 -2.1094854 3.8861852 1.766823 -456.61132 0 392000 -456.61132 -456.61132 0.13931982 0.081641116 0.50074394 -0.16442559 -456.61132 0 392100 -456.61132 -456.61132 0.010639095 0.014559785 0.0022158564 0.015141644 -456.61132 0 392162 -456.61132 -456.61132 -0.0027461022 -0.0038070025 -0.0013355372 -0.0030957671 -456.61132 0 Loop time of 5.95523 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 = -456.610820263 -456.611321601 -456.611321601 Force two-norm initial, final = 0.541571 4.32764e-06 Force max component initial, final = 0.419139 3.11226e-06 Final line search alpha, max atom move = 1 3.11226e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9618 | 4.9618 | 4.9618 | 0.0 | 83.32 Neigh | 0.47508 | 0.47508 | 0.47508 | 0.0 | 7.98 Comm | 0.13846 | 0.13846 | 0.13846 | 0.0 | 2.33 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.02 Other | | 0.3785 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 86 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392162 -456.61394 -456.61394 121.52295 270.6988 -37.40834 131.27839 -456.61394 0 392200 -456.614 -456.614 -2.5712085 -6.7922537 -9.7385889 8.817217 -456.614 0 392300 -456.614 -456.614 -1.2464505 -4.4246419 -2.1738331 2.8591234 -456.614 0 392400 -456.614 -456.614 -0.40911718 -0.33939433 -0.71939745 -0.16855976 -456.614 0 392500 -456.614 -456.614 0.21517741 0.091640517 0.36562371 0.18826801 -456.614 0 392600 -456.614 -456.614 0.10196699 0.043785305 0.1015315 0.16058416 -456.614 0 392700 -456.614 -456.614 0.002030604 0.0028791624 0.0025564209 0.00065622856 -456.614 0 392800 -456.614 -456.614 3.9292653e-07 -4.4165929e-06 3.654317e-06 1.9410554e-06 -456.614 0 392900 -456.614 -456.614 -3.6642501e-09 -1.0789606e-08 6.5429619e-08 -6.5632763e-08 -456.614 0 393000 -456.614 -456.614 6.6815009e-09 -4.2663066e-09 1.4051199e-08 1.0259611e-08 -456.614 0 393005 -456.614 -456.614 -2.2967865e-09 -2.1575682e-09 -3.3307855e-09 -1.4020057e-09 -456.614 0 Loop time of 8.05954 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.613940282 -456.61400242 -456.61400242 Force two-norm initial, final = 0.250523 5.77084e-12 Force max component initial, final = 0.221345 2.72381e-12 Final line search alpha, max atom move = 1 2.72381e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1086 | 7.1086 | 7.1086 | 0.0 | 88.20 Neigh | 0.02792 | 0.02792 | 0.02792 | 0.0 | 0.35 Comm | 0.2781 | 0.2781 | 0.2781 | 0.0 | 3.45 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.0017092 | 0.0017092 | 0.0017092 | 0.0 | 0.02 Other | | 0.6428 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393005 -456.57149 -456.57149 179.70716 -94.332191 -38.505027 671.9587 -456.57149 0 393100 -456.57218 -456.57218 15.065371 16.982501 17.011886 11.201726 -456.57218 0 393200 -456.57219 -456.57219 1.3284508 0.25404587 0.94141489 2.7898917 -456.57219 0 393300 -456.57219 -456.57219 -0.12046849 -0.11020886 0.45500218 -0.70619881 -456.57219 0 393400 -456.57219 -456.57219 0.3496861 1.1772584 -0.12949504 0.0012949088 -456.57219 0 393500 -456.57219 -456.57219 -0.073791388 -0.17991039 -0.084578912 0.043115136 -456.57219 0 393600 -456.57219 -456.57219 -0.0016444872 0.022247245 -0.007151245 -0.020029462 -456.57219 0 393700 -456.57219 -456.57219 0.00057084198 0.0028915405 -0.00019305358 -0.00098596094 -456.57219 0 393800 -456.57219 -456.57219 2.6442558e-06 2.3670022e-05 2.9689391e-05 -4.5426645e-05 -456.57219 0 393858 -456.57219 -456.57219 3.7292959e-08 4.9145876e-08 4.282973e-08 1.9903272e-08 -456.57219 0 Loop time of 8.32899 on 1 procs for 853 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 = -456.571486511 -456.572191098 -456.572191098 Force two-norm initial, final = 0.570554 7.32463e-11 Force max component initial, final = 0.549484 4.01952e-11 Final line search alpha, max atom move = 1 4.01952e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.021 | 7.021 | 7.021 | 0.0 | 84.30 Neigh | 0.24565 | 0.24565 | 0.24565 | 0.0 | 2.95 Comm | 0.38337 | 0.38337 | 0.38337 | 0.0 | 4.60 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.022101 | 0.022101 | 0.022101 | 0.0 | 0.27 Other | | 0.6565 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 55 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393858 -456.48726 -456.48726 138.88251 -467.0146 -108.87078 992.5329 -456.48726 0 393900 -456.48902 -456.48902 -6.8899737 -23.565445 102.58642 -99.690899 -456.48902 0 394000 -456.48912 -456.48912 0.28710113 -5.1854989 2.4508883 3.595914 -456.48912 0 394100 -456.48913 -456.48913 -3.0840699 -5.0720484 -0.22815059 -3.9520106 -456.48913 0 394200 -456.48913 -456.48913 0.27359643 -0.17492434 -1.0881058 2.0838195 -456.48913 0 394300 -456.48913 -456.48913 -0.077494209 0.082036785 -0.31051325 -0.0040061682 -456.48913 0 394339 -456.48913 -456.48913 0.018266042 0.045937773 0.028549125 -0.019688774 -456.48913 0 Loop time of 4.90352 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 = -456.487263528 -456.489126613 -456.489126613 Force two-norm initial, final = 0.930736 6.78233e-05 Force max component initial, final = 0.811713 3.75796e-05 Final line search alpha, max atom move = 1 3.75796e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8264 | 3.8264 | 3.8264 | 0.0 | 78.03 Neigh | 0.31956 | 0.31956 | 0.31956 | 0.0 | 6.52 Comm | 0.18926 | 0.18926 | 0.18926 | 0.0 | 3.86 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.02 Other | | 0.5672 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394339 -456.37013 -456.37013 302.89231 -371.57824 28.608025 1251.6471 -456.37013 0 394400 -456.37356 -456.37356 19.66999 17.12788 27.409893 14.472198 -456.37356 0 394500 -456.37364 -456.37364 0.88019774 1.6208791 -1.6342943 2.6540084 -456.37364 0 394600 -456.37364 -456.37364 0.11750243 1.8699339 1.1461488 -2.6635754 -456.37364 0 394700 -456.37364 -456.37364 0.028605035 0.10399526 0.85925132 -0.87743148 -456.37364 0 394800 -456.37364 -456.37364 0.0058969376 0.15736466 0.16801895 -0.3076928 -456.37364 0 394900 -456.37364 -456.37364 0.0094681471 0.045917181 0.010335257 -0.027847997 -456.37364 0 395000 -456.37364 -456.37364 -0.0139811 -0.0016267617 0.010279989 -0.050596527 -456.37364 0 395062 -456.37364 -456.37364 0.026425111 0.025280018 0.026739352 0.027255964 -456.37364 0 Loop time of 7.09273 on 1 procs for 723 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 = -456.370129643 -456.373639366 -456.373639366 Force two-norm initial, final = 1.11911 3.77756e-05 Force max component initial, final = 1.02371 2.22894e-05 Final line search alpha, max atom move = 1 2.22894e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2689 | 6.2689 | 6.2689 | 0.0 | 88.39 Neigh | 0.29881 | 0.29881 | 0.29881 | 0.0 | 4.21 Comm | 0.17635 | 0.17635 | 0.17635 | 0.0 | 2.49 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0013897 | 0.0013897 | 0.0013897 | 0.0 | 0.02 Other | | 0.347 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 55 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395062 -456.23058 -456.23058 354.5309 -509.31788 72.777373 1500.1332 -456.23058 0 395100 -456.23577 -456.23577 3.0933443 9.8980215 93.208454 -93.826442 -456.23577 0 395200 -456.23624 -456.23624 0.41262351 0.054221455 0.11431345 1.0693356 -456.23624 0 395300 -456.23625 -456.23625 -0.41470637 0.41503559 -0.25313033 -1.4060244 -456.23625 0 395400 -456.23625 -456.23625 -0.42650657 0.16830834 0.4979816 -1.9458097 -456.23625 0 395500 -456.23625 -456.23625 0.50273714 0.34152696 0.29968449 0.86699998 -456.23625 0 395600 -456.23625 -456.23625 -0.28288415 -0.40791728 -0.4290879 -0.011647254 -456.23625 0 395700 -456.23625 -456.23625 -0.033778678 0.23391691 0.29572248 -0.63097542 -456.23625 0 395800 -456.23625 -456.23625 0.079804628 -0.051200238 0.27061722 0.019996908 -456.23625 0 395900 -456.23625 -456.23625 0.0014173601 -0.0024504367 0.0095560579 -0.0028535408 -456.23625 0 396000 -456.23625 -456.23625 0.00071279616 0.0025009565 7.4123778e-05 -0.00043669184 -456.23625 0 396100 -456.23625 -456.23625 3.8218941e-05 -3.5659851e-06 4.6837026e-05 7.1385781e-05 -456.23625 0 396200 -456.23625 -456.23625 -2.2390678e-09 1.3415346e-08 9.6134075e-08 -1.1626662e-07 -456.23625 0 396296 -456.23625 -456.23625 6.0227033e-09 2.0468523e-08 -1.8105792e-08 1.5705379e-08 -456.23625 0 Loop time of 11.9275 on 1 procs for 1234 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.230578161 -456.236248334 -456.236248334 Force two-norm initial, final = 1.3571 2.69523e-11 Force max component initial, final = 1.22717 1.67538e-11 Final line search alpha, max atom move = 1 1.67538e-11 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.208 | 10.208 | 10.208 | 0.0 | 85.59 Neigh | 0.34928 | 0.34928 | 0.34928 | 0.0 | 2.93 Comm | 0.34683 | 0.34683 | 0.34683 | 0.0 | 2.91 Output | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.00 Modify | 0.018803 | 0.018803 | 0.018803 | 0.0 | 0.16 Other | | 1.004 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396296 -456.0823 -456.0823 349.33382 -617.03724 107.38164 1557.657 -456.0823 0 396300 -456.08587 -456.08587 182.3872 440.74472 -132.57202 238.98889 -456.08587 0 396400 -456.08767 -456.08767 5.3408516 1.0863534 7.9943375 6.941864 -456.08767 0 396500 -456.08768 -456.08768 -0.98014454 -1.6589379 0.24181577 -1.5233115 -456.08768 0 396600 -456.08768 -456.08768 -1.7365273 -2.5750847 -0.69223782 -1.9422593 -456.08768 0 396700 -456.08768 -456.08768 0.45185723 -1.2119705 1.1240398 1.4435024 -456.08768 0 396800 -456.08768 -456.08768 0.032206666 0.033067116 -0.012596916 0.076149796 -456.08768 0 396900 -456.08768 -456.08768 0.022796099 0.014086767 0.034231334 0.020070195 -456.08768 0 397000 -456.08768 -456.08768 0.014639341 0.024967801 -0.025334144 0.044284367 -456.08768 0 397100 -456.08768 -456.08768 9.5790702e-06 6.1335288e-06 3.434915e-05 -1.1745468e-05 -456.08768 0 397200 -456.08768 -456.08768 2.7573369e-08 3.8971888e-08 1.973743e-08 2.4010788e-08 -456.08768 0 397245 -456.08768 -456.08768 -7.909877e-08 -4.2949849e-08 -1.0172311e-07 -9.2623354e-08 -456.08768 0 Loop time of 9.25551 on 1 procs for 949 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 = -456.082296503 -456.08768477 -456.08768477 Force two-norm initial, final = 1.43805 1.18607e-10 Force max component initial, final = 1.27464 8.32512e-11 Final line search alpha, max atom move = 1 8.32512e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5698 | 7.5698 | 7.5698 | 0.0 | 81.79 Neigh | 0.34356 | 0.34356 | 0.34356 | 0.0 | 3.71 Comm | 0.38889 | 0.38889 | 0.38889 | 0.0 | 4.20 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.00 Modify | 0.022272 | 0.022272 | 0.022272 | 0.0 | 0.24 Other | | 0.9306 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397245 -455.93317 -455.93317 353.59035 -646.89443 122.313 1585.3525 -455.93317 0 397300 -455.93845 -455.93845 -9.7212375 -27.652579 47.359498 -48.870631 -455.93845 0 397400 -455.93859 -455.93859 -0.61513882 -2.4257377 -1.4768721 2.0571934 -455.93859 0 397500 -455.93859 -455.93859 -0.74981649 -0.72862992 -1.3447855 -0.176034 -455.93859 0 397600 -455.93859 -455.93859 0.010175191 0.018785682 0.0094484653 0.0022914243 -455.93859 0 397700 -455.93859 -455.93859 2.9626642e-05 0.0002750931 -0.00040625475 0.00022004158 -455.93859 0 397796 -455.93859 -455.93859 5.4173197e-07 6.248233e-07 1.0569381e-07 8.9467879e-07 -455.93859 0 Loop time of 5.70032 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 = -455.933166862 -455.938589887 -455.938589887 Force two-norm initial, final = 1.46866 1.03571e-09 Force max component initial, final = 1.29759 7.32182e-10 Final line search alpha, max atom move = 1 7.32182e-10 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4734 | 4.4734 | 4.4734 | 0.0 | 78.48 Neigh | 0.50606 | 0.50606 | 0.50606 | 0.0 | 8.88 Comm | 0.24731 | 0.24731 | 0.24731 | 0.0 | 4.34 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.02 Other | | 0.4723 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397796 -455.79181 -455.79181 310.2861 -694.44257 119.11422 1506.1866 -455.79181 0 397800 -455.79497 -455.79497 295.87881 543.41921 -118.41257 462.62978 -455.79497 0 397900 -455.79657 -455.79657 26.091114 -36.529308 50.050041 64.75261 -455.79657 0 398000 -455.7966 -455.7966 0.20593058 0.038604071 -0.13595509 0.71514276 -455.7966 0 398100 -455.7966 -455.7966 -0.031967004 -0.143265 0.17705846 -0.12969447 -455.7966 0 398200 -455.7966 -455.7966 0.22989359 0.47094397 0.19188529 0.026851492 -455.7966 0 398300 -455.7966 -455.7966 0.095542569 -0.13210684 0.23893831 0.17979624 -455.7966 0 398400 -455.7966 -455.7966 -0.10799297 -0.083899895 -0.12492671 -0.1151523 -455.7966 0 398500 -455.7966 -455.7966 -0.029251578 -0.049019771 0.16818131 -0.20691627 -455.7966 0 398600 -455.7966 -455.7966 -7.5844426e-06 -2.9383529e-05 -3.5902618e-05 4.253282e-05 -455.7966 0 398700 -455.7966 -455.7966 9.9180531e-08 5.8497126e-08 1.2136792e-07 1.1767654e-07 -455.7966 0 398800 -455.7966 -455.7966 5.5832471e-08 1.6425953e-07 -5.3527191e-09 8.5906e-09 -455.7966 0 398858 -455.7966 -455.7966 1.5791407e-09 -3.0595694e-09 -2.3086103e-09 1.0105602e-08 -455.7966 0 Loop time of 10.3895 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.79181037 -455.796600072 -455.796600072 Force two-norm initial, final = 1.41941 1.05536e-11 Force max component initial, final = 1.23308 8.27211e-12 Final line search alpha, max atom move = 1 8.27211e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.766 | 8.766 | 8.766 | 0.0 | 84.37 Neigh | 0.4802 | 0.4802 | 0.4802 | 0.0 | 4.62 Comm | 0.38302 | 0.38302 | 0.38302 | 0.0 | 3.69 Output | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.00 Modify | 0.002176 | 0.002176 | 0.002176 | 0.0 | 0.02 Other | | 0.7576 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398858 -455.66617 -455.66617 341.34691 -469.07579 115.74345 1377.3731 -455.66617 0 398900 -455.66992 -455.66992 -71.380474 -118.71231 -118.92051 23.491395 -455.66992 0 399000 -455.67008 -455.67008 -5.7622635 -5.0194941 -2.9520779 -9.3152183 -455.67008 0 399100 -455.67008 -455.67008 -0.061342231 -0.26332837 0.19514337 -0.11584169 -455.67008 0 399200 -455.67008 -455.67008 -0.093184168 -0.072230803 -0.072379229 -0.13494247 -455.67008 0 399215 -455.67008 -455.67008 0.0015004285 -0.024188696 0.036144585 -0.0074546039 -455.67008 0 Loop time of 3.59845 on 1 procs for 357 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 = -455.666174077 -455.67007747 -455.67007747 Force two-norm initial, final = 1.24939 5.28187e-05 Force max component initial, final = 1.12787 2.96017e-05 Final line search alpha, max atom move = 1 2.96017e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9074 | 2.9074 | 2.9074 | 0.0 | 80.80 Neigh | 0.28379 | 0.28379 | 0.28379 | 0.0 | 7.89 Comm | 0.095347 | 0.095347 | 0.095347 | 0.0 | 2.65 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.00 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.02 Other | | 0.311 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399215 -455.56085 -455.56085 235.70287 -537.79873 100.86607 1144.0413 -455.56085 0 399300 -455.56351 -455.56351 -24.431632 -50.676079 -18.376969 -4.2418471 -455.56351 0 399400 -455.56352 -455.56352 0.52886684 2.1525179 3.9069509 -4.4728683 -455.56352 0 399500 -455.56352 -455.56352 -0.24703001 -0.063274684 0.076460182 -0.75427553 -455.56352 0 399600 -455.56353 -455.56353 0.13914624 -0.011642044 0.39103923 0.038041527 -455.56353 0 399700 -455.56353 -455.56353 -0.002834537 -0.013880543 -0.0088775784 0.01425451 -455.56353 0 399800 -455.56353 -455.56353 -4.4855272e-05 0.00078985007 0.00056817447 -0.0014925904 -455.56353 0 399808 -455.56353 -455.56353 -2.1024385e-05 -0.00022168967 4.3218682e-05 0.00011539784 -455.56353 0 Loop time of 5.74864 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 = -455.560853504 -455.563525062 -455.563525062 Force two-norm initial, final = 1.08094 7.81066e-07 Force max component initial, final = 0.937016 1.81634e-07 Final line search alpha, max atom move = 1 1.81634e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4645 | 4.4645 | 4.4645 | 0.0 | 77.66 Neigh | 0.23262 | 0.23262 | 0.23262 | 0.0 | 4.05 Comm | 0.33566 | 0.33566 | 0.33566 | 0.0 | 5.84 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.02153 | 0.02153 | 0.02153 | 0.0 | 0.37 Other | | 0.6941 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399808 -455.4784 -455.4784 186.74622 -412.65425 83.137522 889.7554 -455.4784 0 399900 -455.47999 -455.47999 -7.6979065 31.242106 -13.307908 -41.027918 -455.47999 0 400000 -455.48 -455.48 -0.14237968 -1.536496 0.13784099 0.97151596 -455.48 0 400100 -455.48 -455.48 0.030477071 -0.042398124 0.19470323 -0.060873898 -455.48 0 400200 -455.48 -455.48 0.095594456 -0.15786793 0.38029369 0.064357608 -455.48 0 400300 -455.48 -455.48 0.0031986485 0.0064566442 0.00016962023 0.0029696812 -455.48 0 400317 -455.48 -455.48 -0.00028650329 -0.00038446262 0.00032596098 -0.00080100824 -455.48 0 Loop time of 5.02287 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.478402507 -455.479999982 -455.479999982 Force two-norm initial, final = 0.838642 2.20434e-06 Force max component initial, final = 0.728868 6.56126e-07 Final line search alpha, max atom move = 1 6.56126e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3199 | 4.3199 | 4.3199 | 0.0 | 86.00 Neigh | 0.25142 | 0.25142 | 0.25142 | 0.0 | 5.01 Comm | 0.091036 | 0.091036 | 0.091036 | 0.0 | 1.81 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.02 Other | | 0.3593 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 47 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400317 -455.42214 -455.42214 192.12587 -197.07669 146.3769 627.0774 -455.42214 0 400400 -455.42292 -455.42292 1.9630687 -25.189427 -3.036011 34.114644 -455.42292 0 400500 -455.42292 -455.42292 -0.3359879 -0.34354319 -0.20540623 -0.45901428 -455.42292 0 400600 -455.42292 -455.42292 -0.1322296 -0.27788911 0.096966371 -0.21576606 -455.42292 0 400700 -455.42292 -455.42292 -0.020631794 -0.015759106 -0.040650701 -0.0054855743 -455.42292 0 400800 -455.42292 -455.42292 -5.5823679e-06 9.8576481e-07 -9.5798424e-06 -8.1530262e-06 -455.42292 0 400900 -455.42292 -455.42292 4.3107495e-08 -1.0721933e-07 -7.7775735e-08 3.1431755e-07 -455.42292 0 401000 -455.42292 -455.42292 1.0331031e-07 6.0499733e-08 8.5802925e-09 2.408509e-07 -455.42292 0 401100 -455.42292 -455.42292 -6.3933911e-09 -1.8645133e-09 -1.5871219e-08 -1.444441e-09 -455.42292 0 401169 -455.42292 -455.42292 -2.1210665e-09 2.943255e-09 -4.1325338e-09 -5.1739207e-09 -455.42292 0 Loop time of 8.29593 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 = -455.422136343 -455.422922556 -455.422922556 Force two-norm initial, final = 0.574696 6.65554e-12 Force max component initial, final = 0.513757 4.23892e-12 Final line search alpha, max atom move = 1 4.23892e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0328 | 7.0328 | 7.0328 | 0.0 | 84.77 Neigh | 0.21221 | 0.21221 | 0.21221 | 0.0 | 2.56 Comm | 0.26063 | 0.26063 | 0.26063 | 0.0 | 3.14 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.001687 | 0.001687 | 0.001687 | 0.0 | 0.02 Other | | 0.7882 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401169 -455.3932 -455.3932 100.57408 -117.39664 104.1617 314.95718 -455.3932 0 401200 -455.39338 -455.39338 -17.96785 -16.60212 -17.031236 -20.270193 -455.39338 0 401300 -455.3934 -455.3934 -0.049368034 -0.35122848 -0.13697849 0.34010287 -455.3934 0 401400 -455.3934 -455.3934 -0.73079333 -1.028726 -0.32807788 -0.83557612 -455.3934 0 401500 -455.3934 -455.3934 -0.074258586 -0.050150365 0.034842623 -0.20746801 -455.3934 0 401571 -455.3934 -455.3934 0.0044167671 -0.098600595 0.054588938 0.057261958 -455.3934 0 Loop time of 3.91322 on 1 procs for 402 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 = -455.393199647 -455.393398681 -455.393398681 Force two-norm initial, final = 0.299067 0.000104616 Force max component initial, final = 0.258074 8.08015e-05 Final line search alpha, max atom move = 1 8.08015e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4185 | 3.4185 | 3.4185 | 0.0 | 87.36 Neigh | 0.09566 | 0.09566 | 0.09566 | 0.0 | 2.44 Comm | 0.13278 | 0.13278 | 0.13278 | 0.0 | 3.39 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.00 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.02 Other | | 0.2654 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24985 ave 24985 max 24985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24985 Ave neighs/atom = 215.388 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401571 -455.39286 -455.39286 68.404272 82.919927 45.686535 76.606355 -455.39286 0 401600 -455.39288 -455.39288 3.0093208 3.7954598 1.062035 4.1704675 -455.39288 0 401700 -455.39288 -455.39288 -1.2174578 -0.20662846 -1.6498452 -1.7958997 -455.39288 0 401800 -455.39288 -455.39288 0.62888262 0.47661544 0.49503172 0.91500069 -455.39288 0 401900 -455.39288 -455.39288 -0.12838958 -0.27622591 0.042084551 -0.15102737 -455.39288 0 402000 -455.39288 -455.39288 0.0078671166 -0.013140444 0.0084998512 0.028241943 -455.39288 0 402100 -455.39288 -455.39288 8.4677083e-05 0.00016677604 -0.00013760633 0.00022486153 -455.39288 0 402196 -455.39288 -455.39288 -4.3109558e-07 -4.6486718e-07 -4.9047068e-07 -3.3794888e-07 -455.39288 0 Loop time of 5.96739 on 1 procs for 625 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 = -455.392863252 -455.392878946 -455.392878946 Force two-norm initial, final = 0.102698 7.21039e-10 Force max component initial, final = 0.0679487 4.0193e-10 Final line search alpha, max atom move = 1 4.0193e-10 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2223 | 5.2223 | 5.2223 | 0.0 | 87.51 Neigh | 0.083693 | 0.083693 | 0.083693 | 0.0 | 1.40 Comm | 0.15223 | 0.15223 | 0.15223 | 0.0 | 2.55 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.00 Modify | 0.021571 | 0.021571 | 0.021571 | 0.0 | 0.36 Other | | 0.4873 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402196 -455.42106 -455.42106 -26.115923 219.97667 -58.182091 -240.14235 -455.42106 0 402200 -455.42121 -455.42121 3.1137344 33.911706 -78.805931 54.235429 -455.42121 0 402300 -455.4213 -455.4213 -4.502935 -6.0921869 -2.0535734 -5.3630446 -455.4213 0 402400 -455.42132 -455.42132 -9.8036172 -22.297457 -4.2788728 -2.8345219 -455.42132 0 402500 -455.42132 -455.42132 -0.6657516 -1.5551097 0.17908378 -0.62122883 -455.42132 0 402600 -455.42132 -455.42132 0.10569178 -0.034459754 0.40814739 -0.056612301 -455.42132 0 402700 -455.42132 -455.42132 -0.0038749696 -0.0067441329 -0.019763547 0.014882771 -455.42132 0 402800 -455.42132 -455.42132 -0.0013382504 -0.00059188855 -0.0015391138 -0.0018837489 -455.42132 0 402900 -455.42132 -455.42132 -9.0054989e-05 0.00099385461 0.00013450353 -0.0013985231 -455.42132 0 402924 -455.42132 -455.42132 -0.00042439837 -0.00042216148 -0.00043322596 -0.00041780766 -455.42132 0 Loop time of 7.21008 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 = -455.421057201 -455.421323849 -455.421323849 Force two-norm initial, final = 0.284642 6.19115e-07 Force max component initial, final = 0.196792 3.5501e-07 Final line search alpha, max atom move = 1 3.5501e-07 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8072 | 5.8072 | 5.8072 | 0.0 | 80.54 Neigh | 0.4147 | 0.4147 | 0.4147 | 0.0 | 5.75 Comm | 0.194 | 0.194 | 0.194 | 0.0 | 2.69 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.00 Modify | 0.001457 | 0.001457 | 0.001457 | 0.0 | 0.02 Other | | 0.7924 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402924 -455.47776 -455.47776 -277.84922 122.11462 -149.73995 -805.92234 -455.47776 0 403000 -455.47887 -455.47887 13.053704 49.055623 -16.661902 6.7673926 -455.47887 0 403100 -455.47892 -455.47892 3.728436 5.8759538 10.395235 -5.0858809 -455.47892 0 403200 -455.47892 -455.47892 -0.58786831 -0.11332569 -0.31399646 -1.3362828 -455.47892 0 403300 -455.47893 -455.47893 0.064453993 1.1990778 -0.41923421 -0.58648165 -455.47893 0 403400 -455.47893 -455.47893 -0.0092887055 -0.0093353409 -0.011239748 -0.0072910273 -455.47893 0 403500 -455.47893 -455.47893 0.00039943373 0.0010495317 0.00067416902 -0.00052539953 -455.47893 0 403600 -455.47893 -455.47893 4.5786007e-07 -4.3117651e-06 -8.4238013e-06 1.4109147e-05 -455.47893 0 403700 -455.47893 -455.47893 -1.8095332e-08 -1.8176901e-08 -5.8048369e-09 -3.030426e-08 -455.47893 0 403780 -455.47893 -455.47893 -1.17666e-09 3.7879077e-10 -2.3361707e-09 -1.5726002e-09 -455.47893 0 Loop time of 8.64975 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.477758788 -455.47892516 -455.47892516 Force two-norm initial, final = 0.701603 3.55239e-12 Force max component initial, final = 0.660396 1.91407e-12 Final line search alpha, max atom move = 1 1.91407e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.979 | 6.979 | 6.979 | 0.0 | 80.68 Neigh | 0.5043 | 0.5043 | 0.5043 | 0.0 | 5.83 Comm | 0.19173 | 0.19173 | 0.19173 | 0.0 | 2.22 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.022147 | 0.022147 | 0.022147 | 0.0 | 0.26 Other | | 0.9523 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 109 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403780 -455.56215 -455.56215 -305.18168 318.94672 -83.897546 -1150.5942 -455.56215 0 403800 -455.56411 -455.56411 4.9626093 69.070297 -85.51189 31.329421 -455.56411 0 403900 -455.5645 -455.5645 -1.590201 1.1921506 -2.4368043 -3.5259495 -455.5645 0 404000 -455.56451 -455.56451 0.3299912 -2.4736105 1.8660168 1.5975672 -455.56451 0 404100 -455.56451 -455.56451 0.099164745 0.60963283 -0.69075517 0.37861658 -455.56451 0 404200 -455.56451 -455.56451 -0.38966393 -0.11004421 -0.69897585 -0.35997173 -455.56451 0 404300 -455.56451 -455.56451 -0.026626113 -0.07200203 -0.031040377 0.023164067 -455.56451 0 404400 -455.56451 -455.56451 -0.045491392 0.010426646 -0.089844028 -0.057056796 -455.56451 0 404500 -455.56451 -455.56451 -0.0018580785 0.00068776978 -0.0045959586 -0.0016660467 -455.56451 0 404600 -455.56451 -455.56451 -1.4291816e-07 -2.0221836e-06 1.917949e-06 -3.2451987e-07 -455.56451 0 404668 -455.56451 -455.56451 3.3448892e-08 5.9909278e-08 1.0974833e-08 2.9462565e-08 -455.56451 0 Loop time of 8.75706 on 1 procs for 888 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.562149132 -455.564514267 -455.564514267 Force two-norm initial, final = 1.01138 5.61241e-11 Force max component initial, final = 0.942657 4.9066e-11 Final line search alpha, max atom move = 1 4.9066e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4247 | 6.4247 | 6.4247 | 0.0 | 73.37 Neigh | 0.47182 | 0.47182 | 0.47182 | 0.0 | 5.39 Comm | 0.47287 | 0.47287 | 0.47287 | 0.0 | 5.40 Output | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.00 Modify | 0.0017533 | 0.0017533 | 0.0017533 | 0.0 | 0.02 Other | | 1.386 | | | 15.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404668 -455.67123 -455.67123 -228.89715 540.06132 -95.581198 -1131.1716 -455.67123 0 404700 -455.67383 -455.67383 -14.210073 -81.418149 -142.61016 181.39809 -455.67383 0 404800 -455.67402 -455.67402 0.4527568 3.732171 16.770938 -19.144838 -455.67402 0 404900 -455.67402 -455.67402 -1.4648235 -2.0604206 -2.5417264 0.20767661 -455.67402 0 405000 -455.67402 -455.67402 0.1076377 -0.051610323 -0.92548158 1.300005 -455.67402 0 405100 -455.67402 -455.67402 -0.011037682 0.010899336 -0.016628127 -0.027384254 -455.67402 0 405200 -455.67402 -455.67402 -0.00020430926 -0.00049086719 -0.00025205202 0.00012999143 -455.67402 0 405300 -455.67402 -455.67402 4.4988281e-05 -7.2695924e-05 3.2508852e-05 0.00017515191 -455.67402 0 405336 -455.67402 -455.67402 2.1508226e-06 2.7712238e-06 2.0060436e-06 1.6752005e-06 -455.67402 0 Loop time of 6.69558 on 1 procs for 668 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.671227829 -455.674017137 -455.674017137 Force two-norm initial, final = 1.07183 4.12182e-09 Force max component initial, final = 0.926532 2.2691e-09 Final line search alpha, max atom move = 1 2.2691e-09 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4514 | 5.4514 | 5.4514 | 0.0 | 81.42 Neigh | 0.50199 | 0.50199 | 0.50199 | 0.0 | 7.50 Comm | 0.17147 | 0.17147 | 0.17147 | 0.0 | 2.56 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0013497 | 0.0013497 | 0.0013497 | 0.0 | 0.02 Other | | 0.5691 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405336 -455.79967 -455.79967 -394.53079 358.48605 -122.379 -1419.6994 -455.79967 0 405400 -455.80381 -455.80381 38.781773 58.933951 43.469773 13.941594 -455.80381 0 405500 -455.80391 -455.80391 0.96537286 -0.94796726 1.0221233 2.8219626 -455.80391 0 405600 -455.80391 -455.80391 0.44965866 0.28059491 0.12891106 0.93947001 -455.80391 0 405700 -455.80391 -455.80391 -0.0043194118 0.16317248 -0.27097888 0.094848165 -455.80391 0 405800 -455.80391 -455.80391 0.058153249 0.095350096 0.015269629 0.063840021 -455.80391 0 405833 -455.80391 -455.80391 0.058178639 0.077892051 0.013657079 0.082986787 -455.80391 0 Loop time of 5.06839 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 = -455.799671772 -455.803908066 -455.803908066 Force two-norm initial, final = 1.25604 9.43681e-05 Force max component initial, final = 1.16266 6.79664e-05 Final line search alpha, max atom move = 1 6.79664e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0511 | 4.0511 | 4.0511 | 0.0 | 79.93 Neigh | 0.29608 | 0.29608 | 0.29608 | 0.0 | 5.84 Comm | 0.21519 | 0.21519 | 0.21519 | 0.0 | 4.25 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.04192 | 0.04192 | 0.04192 | 0.0 | 0.83 Other | | 0.4639 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405833 -455.94456 -455.94456 -362.55566 567.47341 -124.15899 -1530.9814 -455.94456 0 405900 -455.94939 -455.94939 13.864236 4.879685 87.22746 -50.514436 -455.94939 0 406000 -455.94961 -455.94961 3.499249 7.8105451 0.56320752 2.1239943 -455.94961 0 406100 -455.94961 -455.94961 -1.0025955 -5.5814083 3.5448823 -0.97126045 -455.94961 0 406200 -455.94961 -455.94961 0.5242793 0.38648118 0.61399705 0.57235967 -455.94961 0 406276 -455.94961 -455.94961 -0.010739051 0.0075856093 0.0027697335 -0.042572496 -455.94961 0 Loop time of 4.59449 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 = -455.944556617 -455.949609528 -455.949609528 Force two-norm initial, final = 1.39657 3.86518e-05 Force max component initial, final = 1.25346 3.48597e-05 Final line search alpha, max atom move = 1 3.48597e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4668 | 3.4668 | 3.4668 | 0.0 | 75.45 Neigh | 0.42096 | 0.42096 | 0.42096 | 0.0 | 9.16 Comm | 0.28263 | 0.28263 | 0.28263 | 0.0 | 6.15 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.02 Other | | 0.4231 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25109 ave 25109 max 25109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25109 Ave neighs/atom = 216.457 Neighbor list builds = 84 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406276 -456.09753 -456.09753 -281.2672 617.19502 -24.249618 -1436.747 -456.09753 0 406300 -456.10186 -456.10186 -41.509012 -200.95738 -34.738828 111.16917 -456.10186 0 406400 -456.10249 -456.10249 -2.5524689 -37.790907 31.403085 -1.2695857 -456.10249 0 406500 -456.10255 -456.10255 5.55957 11.30854 0.86173109 4.5084383 -456.10255 0 406600 -456.10255 -456.10255 2.0593371 0.81227133 3.0006095 2.3651306 -456.10255 0 406700 -456.10255 -456.10255 -1.0268828 -1.0172997 -0.81504554 -1.2483032 -456.10255 0 406800 -456.10255 -456.10255 -0.67129539 -0.63664885 -0.66188226 -0.71535507 -456.10255 0 406900 -456.10255 -456.10255 -0.30411362 -0.42560405 -0.53690996 0.050173148 -456.10255 0 407000 -456.10255 -456.10255 0.0026973543 -0.0068914575 -0.0023605989 0.017344119 -456.10255 0 407100 -456.10255 -456.10255 -0.00034228165 -0.00028423706 -0.00049975286 -0.00024285504 -456.10255 0 407110 -456.10255 -456.10255 7.3007948e-05 0.00074370658 0.00068433247 -0.0012090152 -456.10255 0 Loop time of 8.37019 on 1 procs for 834 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.097528372 -456.102553534 -456.102553534 Force two-norm initial, final = 1.34129 1.29853e-06 Force max component initial, final = 1.17601 9.89771e-07 Final line search alpha, max atom move = 1 9.89771e-07 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7323 | 6.7323 | 6.7323 | 0.0 | 80.43 Neigh | 0.50847 | 0.50847 | 0.50847 | 0.0 | 6.07 Comm | 0.35216 | 0.35216 | 0.35216 | 0.0 | 4.21 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.00 Modify | 0.022091 | 0.022091 | 0.022091 | 0.0 | 0.26 Other | | 0.7548 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 106 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407110 -456.24934 -456.24934 -340.96947 557.40663 -103.03539 -1477.2797 -456.24934 0 407200 -456.25452 -456.25452 115.61064 46.395897 114.55024 185.88579 -456.25452 0 407300 -456.25466 -456.25466 -13.63405 -9.2169298 -27.995157 -3.6900631 -456.25466 0 407400 -456.25467 -456.25467 0.99728243 2.1133927 1.7097143 -0.83125972 -456.25467 0 407500 -456.25467 -456.25467 -0.042367708 -0.146155 0.76375089 -0.74469902 -456.25467 0 407600 -456.25467 -456.25467 0.26181366 0.20006713 0.48516836 0.10020549 -456.25467 0 407700 -456.25467 -456.25467 -0.0032297538 0.0001680266 0.010054664 -0.019911952 -456.25467 0 407800 -456.25467 -456.25467 2.3463524e-05 2.4028039e-05 2.6864553e-05 1.9497979e-05 -456.25467 0 407900 -456.25467 -456.25467 3.4394044e-09 2.7521538e-08 -1.5598146e-08 -1.6051793e-09 -456.25467 0 407953 -456.25467 -456.25467 -1.8419123e-08 8.0085092e-09 -9.8292668e-09 -5.3436613e-08 -456.25467 0 Loop time of 8.41561 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.249344629 -456.254665939 -456.254665939 Force two-norm initial, final = 1.35488 4.79463e-11 Force max component initial, final = 1.20895 4.37361e-11 Final line search alpha, max atom move = 1 4.37361e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9137 | 6.9137 | 6.9137 | 0.0 | 82.15 Neigh | 0.56921 | 0.56921 | 0.56921 | 0.0 | 6.76 Comm | 0.34869 | 0.34869 | 0.34869 | 0.0 | 4.14 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0017345 | 0.0017345 | 0.0017345 | 0.0 | 0.02 Other | | 0.5819 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 102 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407953 -456.3896 -456.3896 -282.28927 556.10254 -72.577481 -1330.3929 -456.3896 0 408000 -456.39365 -456.39365 82.07874 37.624077 21.532273 187.07987 -456.39365 0 408100 -456.39389 -456.39389 -1.8530993 -2.8411508 -2.6916091 -0.026537993 -456.39389 0 408200 -456.3939 -456.3939 -0.10055742 0.1656126 -0.13707998 -0.33020487 -456.3939 0 408300 -456.3939 -456.3939 -0.012408733 -0.017096967 -0.011964478 -0.0081647554 -456.3939 0 408400 -456.3939 -456.3939 -2.2287918e-07 1.6275975e-05 -1.9029938e-05 2.0853252e-06 -456.3939 0 408456 -456.3939 -456.3939 8.9518766e-08 -1.2042132e-08 1.7477361e-07 1.0582482e-07 -456.3939 0 Loop time of 5.09515 on 1 procs for 503 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 = -456.389596107 -456.393896915 -456.393896915 Force two-norm initial, final = 1.23544 1.86102e-10 Force max component initial, final = 1.08845 1.42976e-10 Final line search alpha, max atom move = 1 1.42976e-10 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0313 | 4.0313 | 4.0313 | 0.0 | 79.12 Neigh | 0.29722 | 0.29722 | 0.29722 | 0.0 | 5.83 Comm | 0.2434 | 0.2434 | 0.2434 | 0.0 | 4.78 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.02 Other | | 0.522 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408456 -456.50409 -456.50409 -195.97805 489.83381 -8.6167924 -1069.1512 -456.50409 0 408500 -456.50678 -456.50678 -29.195148 60.556416 55.682685 -203.82455 -456.50678 0 408600 -456.50697 -456.50697 5.1852192 13.170499 -1.0584338 3.443592 -456.50697 0 408700 -456.50698 -456.50698 -2.0661495 -2.1304064 -1.7579078 -2.3101343 -456.50698 0 408800 -456.50698 -456.50698 0.31002115 0.4017924 0.21337699 0.31489407 -456.50698 0 408900 -456.50698 -456.50698 0.0090733032 0.049795485 -0.0039779327 -0.018597643 -456.50698 0 409000 -456.50698 -456.50698 0.13471238 0.16334053 0.23812486 0.0026717531 -456.50698 0 409100 -456.50698 -456.50698 0.051877251 0.051634703 0.14050068 -0.036503626 -456.50698 0 409200 -456.50698 -456.50698 0.0021002291 0.010460658 -0.003563283 -0.00059668798 -456.50698 0 409300 -456.50698 -456.50698 5.1284709e-06 4.900941e-06 3.9322215e-06 6.5522502e-06 -456.50698 0 409383 -456.50698 -456.50698 3.2427192e-09 -3.1044088e-09 5.955203e-09 6.8773634e-09 -456.50698 0 Loop time of 9.04095 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.504092792 -456.50697824 -456.50697824 Force two-norm initial, final = 1.00623 1.35188e-11 Force max component initial, final = 0.874557 5.62645e-12 Final line search alpha, max atom move = 1 5.62645e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6715 | 7.6715 | 7.6715 | 0.0 | 84.85 Neigh | 0.3349 | 0.3349 | 0.3349 | 0.0 | 3.70 Comm | 0.24608 | 0.24608 | 0.24608 | 0.0 | 2.72 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.022183 | 0.022183 | 0.022183 | 0.0 | 0.25 Other | | 0.766 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 80 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409383 -456.58393 -456.58393 62.040798 487.32581 82.030958 -383.23438 -456.58393 0 409400 -456.58488 -456.58488 40.669581 38.279395 2.2837529 81.445595 -456.58488 0 409500 -456.58501 -456.58501 -5.987356 -0.15983564 -4.9095969 -12.892635 -456.58501 0 409600 -456.58502 -456.58502 4.1771269 4.3105043 0.1224772 8.0983993 -456.58502 0 409700 -456.58502 -456.58502 1.4123969 2.7314111 0.62123369 0.88454584 -456.58502 0 409800 -456.58502 -456.58502 -0.089435027 -0.028329838 -0.13641038 -0.10356487 -456.58502 0 409900 -456.58502 -456.58502 -0.00026962813 0.00074875679 0.00059226378 -0.002149905 -456.58502 0 409937 -456.58502 -456.58502 0.0032522806 0.004624684 0.003388517 0.0017436409 -456.58502 0 Loop time of 5.58632 on 1 procs for 554 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 = -456.583934237 -456.585021597 -456.585021597 Force two-norm initial, final = 0.546214 4.94581e-06 Force max component initial, final = 0.39857 3.78181e-06 Final line search alpha, max atom move = 1 3.78181e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4286 | 4.4286 | 4.4286 | 0.0 | 79.28 Neigh | 0.40564 | 0.40564 | 0.40564 | 0.0 | 7.26 Comm | 0.15279 | 0.15279 | 0.15279 | 0.0 | 2.74 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.00 Modify | 0.041836 | 0.041836 | 0.041836 | 0.0 | 0.75 Other | | 0.5572 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409937 -456.62014 -456.62014 -10.721892 125.21122 96.669656 -254.04655 -456.62014 0 410000 -456.62036 -456.62036 -6.5168938 -2.7739898 -12.463892 -4.3127995 -456.62036 0 410100 -456.62037 -456.62037 1.3461626 0.78146581 1.5781334 1.6788885 -456.62037 0 410200 -456.62037 -456.62037 -0.44007951 0.30146093 -0.6673465 -0.95435295 -456.62037 0 410300 -456.62037 -456.62037 -0.029750506 0.022146189 -0.081225918 -0.03017179 -456.62037 0 410385 -456.62037 -456.62037 0.013490306 0.014477238 0.015613082 0.010380598 -456.62037 0 Loop time of 4.36286 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 = -456.62014136 -456.620367026 -456.620367026 Force two-norm initial, final = 0.260917 2.24904e-05 Force max component initial, final = 0.207783 1.27695e-05 Final line search alpha, max atom move = 1 1.27695e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6935 | 3.6935 | 3.6935 | 0.0 | 84.66 Neigh | 0.1417 | 0.1417 | 0.1417 | 0.0 | 3.25 Comm | 0.16423 | 0.16423 | 0.16423 | 0.0 | 3.76 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.02 Other | | 0.3624 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410385 -456.6094 -456.6094 52.54584 -233.8577 101.5359 289.95932 -456.6094 0 410400 -456.60948 -456.60948 -11.341186 -10.536705 -21.225443 -2.2614101 -456.60948 0 410500 -456.60952 -456.60952 1.6854202 -5.3937713 1.2296792 9.2203526 -456.60952 0 410600 -456.60953 -456.60953 9.9657305 12.200313 17.129636 0.56724263 -456.60953 0 410700 -456.60953 -456.60953 0.055786757 0.083406614 0.15970301 -0.075749353 -456.60953 0 410731 -456.60953 -456.60953 0.036692837 0.023792786 -0.018288901 0.10457463 -456.60953 0 Loop time of 3.49677 on 1 procs for 346 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 = -456.60939581 -456.609525612 -456.609525612 Force two-norm initial, final = 0.318734 9.00922e-05 Force max component initial, final = 0.237154 8.55256e-05 Final line search alpha, max atom move = 1 8.55256e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8987 | 2.8987 | 2.8987 | 0.0 | 82.90 Neigh | 0.2452 | 0.2452 | 0.2452 | 0.0 | 7.01 Comm | 0.099164 | 0.099164 | 0.099164 | 0.0 | 2.84 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.021119 | 0.021119 | 0.021119 | 0.0 | 0.60 Other | | 0.2324 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410731 -456.55582 -456.55582 75.864051 -413.44884 129.90963 511.13136 -456.55582 0 410800 -456.55656 -456.55656 0.47834498 17.466021 -24.633177 8.6021916 -456.55656 0 410900 -456.55658 -456.55658 -0.71585724 -7.4135545 7.7790474 -2.5130646 -456.55658 0 411000 -456.55658 -456.55658 -3.7725154 4.6822957 -7.0085486 -8.9912934 -456.55658 0 411100 -456.55658 -456.55658 -1.9498571 -0.37939937 -2.5255643 -2.9446077 -456.55658 0 411200 -456.55658 -456.55658 0.34427882 0.91921921 0.87664458 -0.76302732 -456.55658 0 411300 -456.55658 -456.55658 0.0092288716 0.015280869 -0.094662085 0.10706783 -456.55658 0 411400 -456.55658 -456.55658 -0.010692992 0.0949944 -0.040471283 -0.086602094 -456.55658 0 411500 -456.55658 -456.55658 -0.001844044 -0.0023146375 -0.0018994232 -0.0013180714 -456.55658 0 411531 -456.55658 -456.55658 4.3367868e-05 0.0024974505 -0.0026769923 0.00030964533 -456.55658 0 Loop time of 7.83505 on 1 procs for 800 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.555820941 -456.556583356 -456.556583356 Force two-norm initial, final = 0.568124 3.03745e-06 Force max component initial, final = 0.41806 2.18946e-06 Final line search alpha, max atom move = 1 2.18946e-06 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.685 | 6.685 | 6.685 | 0.0 | 85.32 Neigh | 0.28504 | 0.28504 | 0.28504 | 0.0 | 3.64 Comm | 0.20577 | 0.20577 | 0.20577 | 0.0 | 2.63 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.0015404 | 0.0015404 | 0.0015404 | 0.0 | 0.02 Other | | 0.6573 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411531 -456.46866 -456.46866 207.04988 -526.99517 212.61428 935.53054 -456.46866 0 411600 -456.47065 -456.47065 6.6893298 11.320914 5.545934 3.2011413 -456.47065 0 411700 -456.47067 -456.47067 -2.0793902 -4.1226842 -5.4464117 3.3309253 -456.47067 0 411800 -456.47067 -456.47067 0.095606804 0.33135548 0.096633122 -0.14116819 -456.47067 0 411900 -456.47067 -456.47067 0.49109558 0.96130759 0.50249762 0.0094815279 -456.47067 0 412000 -456.47067 -456.47067 0.0033270755 -0.0045194755 -0.00079061941 0.015291321 -456.47067 0 412100 -456.47067 -456.47067 5.8486463e-06 1.140426e-05 -8.2756335e-06 1.4417312e-05 -456.47067 0 412200 -456.47067 -456.47067 1.3245598e-06 1.9127524e-06 1.3071504e-06 7.5377644e-07 -456.47067 0 412254 -456.47067 -456.47067 -5.9851178e-07 -9.3449219e-07 -1.0063058e-06 1.4526259e-07 -456.47067 0 Loop time of 7.01499 on 1 procs for 723 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.468660604 -456.470670585 -456.470670585 Force two-norm initial, final = 0.928749 1.13482e-09 Force max component initial, final = 0.765216 8.23114e-10 Final line search alpha, max atom move = 1 8.23114e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9843 | 5.9843 | 5.9843 | 0.0 | 85.31 Neigh | 0.31506 | 0.31506 | 0.31506 | 0.0 | 4.49 Comm | 0.33063 | 0.33063 | 0.33063 | 0.0 | 4.71 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.021766 | 0.021766 | 0.021766 | 0.0 | 0.31 Other | | 0.363 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412254 -456.35717 -456.35717 261.03024 -619.02627 267.58285 1134.5342 -456.35717 0 412300 -456.36014 -456.36014 24.950795 0.3532502 -13.871229 88.370362 -456.36014 0 412400 -456.36025 -456.36025 2.7570306 8.4197826 -2.7389405 2.5902496 -456.36025 0 412500 -456.36025 -456.36025 0.24791396 -0.18715395 0.20169212 0.72920373 -456.36025 0 412600 -456.36025 -456.36025 0.075643735 0.045855355 -0.028399816 0.20947567 -456.36025 0 412700 -456.36025 -456.36025 0.0020832214 0.0025464581 0.0029077717 0.00079543452 -456.36025 0 412800 -456.36025 -456.36025 1.8572163e-05 7.7670057e-05 -4.7113964e-05 2.5160394e-05 -456.36025 0 412900 -456.36025 -456.36025 3.8559165e-08 3.8987806e-07 7.3716647e-09 -2.8157223e-07 -456.36025 0 413000 -456.36025 -456.36025 -3.4077669e-10 9.3100819e-09 -2.9811103e-09 -7.3513016e-09 -456.36025 0 413100 -456.36025 -456.36025 -1.0032334e-08 -2.375787e-08 -5.8874151e-09 -4.5171812e-10 -456.36025 0 413110 -456.36025 -456.36025 -6.2687228e-09 1.5216587e-09 -2.0233217e-08 -9.4610456e-11 -456.36025 0 Loop time of 8.27911 on 1 procs for 856 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 = -456.357174423 -456.360254854 -456.360254854 Force two-norm initial, final = 1.12483 1.73584e-11 Force max component initial, final = 0.928107 1.65522e-11 Final line search alpha, max atom move = 1 1.65522e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1825 | 7.1825 | 7.1825 | 0.0 | 86.75 Neigh | 0.2212 | 0.2212 | 0.2212 | 0.0 | 2.67 Comm | 0.26886 | 0.26886 | 0.26886 | 0.0 | 3.25 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0016389 | 0.0016389 | 0.0016389 | 0.0 | 0.02 Other | | 0.6046 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413110 -456.27731 -456.27731 174.14368 -9.9827303 -285.18338 817.59715 -456.27731 0 413200 -456.27881 -456.27881 -14.258509 -16.655366 -25.954055 -0.16610479 -456.27881 0 413300 -456.27881 -456.27881 -2.7156059 -3.7125874 -0.93714628 -3.497084 -456.27881 0 413400 -456.27881 -456.27881 -1.6457759 -0.72652522 -2.5993849 -1.6114176 -456.27881 0 413500 -456.27882 -456.27882 -0.060599327 -0.091309502 0.023173158 -0.11366164 -456.27882 0 413600 -456.27882 -456.27882 -0.005478808 -0.023824529 0.0077067445 -0.00031863949 -456.27882 0 413700 -456.27882 -456.27882 -0.00063621509 -0.0013902319 -0.00028299084 -0.00023542257 -456.27882 0 413800 -456.27882 -456.27882 -2.3618568e-06 -3.7655789e-06 -1.9701694e-06 -1.349822e-06 -456.27882 0 413859 -456.27882 -456.27882 -1.734778e-08 -1.9416859e-08 4.8225314e-08 -8.0851794e-08 -456.27882 0 Loop time of 7.30571 on 1 procs for 749 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 = -456.277308962 -456.278815049 -456.278815049 Force two-norm initial, final = 0.742143 2.25151e-10 Force max component initial, final = 0.668943 6.61452e-11 Final line search alpha, max atom move = 1 6.61452e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2007 | 6.2007 | 6.2007 | 0.0 | 84.88 Neigh | 0.31769 | 0.31769 | 0.31769 | 0.0 | 4.35 Comm | 0.32051 | 0.32051 | 0.32051 | 0.0 | 4.39 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.0014377 | 0.0014377 | 0.0014377 | 0.0 | 0.02 Other | | 0.465 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413859 -456.13949 -456.13949 318.14854 -664.91594 208.64033 1410.7212 -456.13949 0 413900 -456.14375 -456.14375 22.287446 -4.3050461 4.8645825 66.302801 -456.14375 0 414000 -456.14397 -456.14397 3.8330194 4.4027923 1.3324351 5.7638308 -456.14397 0 414100 -456.14397 -456.14397 0.77820402 -1.0351162 1.9424778 1.4272505 -456.14397 0 414200 -456.14397 -456.14397 0.28050999 -0.4654017 -0.96182173 2.2687534 -456.14397 0 414300 -456.14397 -456.14397 -0.66126282 -0.31109823 -0.94268331 -0.73000691 -456.14397 0 414400 -456.14397 -456.14397 0.033326015 -0.21858304 0.11382057 0.20474051 -456.14397 0 414500 -456.14397 -456.14397 0.060768394 0.12012242 0.098873878 -0.036691116 -456.14397 0 414600 -456.14397 -456.14397 0.0040203352 0.00043006356 0.0063033173 0.0053276247 -456.14397 0 414672 -456.14397 -456.14397 1.7455476e-05 8.5459661e-06 4.6671532e-05 -2.8510702e-06 -456.14397 0 Loop time of 8.0167 on 1 procs for 813 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.139489286 -456.14397103 -456.14397103 Force two-norm initial, final = 1.34389 6.90669e-08 Force max component initial, final = 1.15435 3.8193e-08 Final line search alpha, max atom move = 1 3.8193e-08 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7649 | 6.7649 | 6.7649 | 0.0 | 84.39 Neigh | 0.40448 | 0.40448 | 0.40448 | 0.0 | 5.05 Comm | 0.17874 | 0.17874 | 0.17874 | 0.0 | 2.23 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.0015781 | 0.0015781 | 0.0015781 | 0.0 | 0.02 Other | | 0.6666 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414672 -456.00398 -456.00398 292.05603 -739.55579 199.84484 1415.879 -456.00398 0 414700 -456.0081 -456.0081 22.17959 35.722344 11.388693 19.427735 -456.0081 0 414800 -456.00838 -456.00838 -7.2474498 -14.121646 4.0345632 -11.655267 -456.00838 0 414900 -456.00838 -456.00838 0.4505608 2.3847531 2.8754401 -3.9085108 -456.00838 0 415000 -456.00838 -456.00838 0.068307475 -0.10573124 0.40261981 -0.091966141 -456.00838 0 415100 -456.00838 -456.00838 -0.0003346455 -0.018508091 0.019105032 -0.0016008769 -456.00838 0 415170 -456.00838 -456.00838 -0.00029744324 -0.0024623677 0.0018372366 -0.00026719865 -456.00838 0 Loop time of 5.03103 on 1 procs for 498 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 = -456.003976297 -456.008380084 -456.008380084 Force two-norm initial, final = 1.37191 2.56018e-06 Force max component initial, final = 1.15881 2.01622e-06 Final line search alpha, max atom move = 1 2.01622e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8777 | 3.8777 | 3.8777 | 0.0 | 77.08 Neigh | 0.34501 | 0.34501 | 0.34501 | 0.0 | 6.86 Comm | 0.18942 | 0.18942 | 0.18942 | 0.0 | 3.77 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.02 Other | | 0.6177 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415170 -455.87692 -455.87692 309.65246 -607.04126 188.29662 1347.702 -455.87692 0 415200 -455.88054 -455.88054 -109.34197 -68.412211 -19.857738 -239.75596 -455.88054 0 415300 -455.88079 -455.88079 1.2036692 8.3346967 -1.1385765 -3.5851124 -455.88079 0 415400 -455.8808 -455.8808 -2.3911494 -1.9114534 -2.5670692 -2.6949257 -455.8808 0 415500 -455.8808 -455.8808 -0.90972955 -1.1883382 -1.7129124 0.1720619 -455.8808 0 415600 -455.8808 -455.8808 -0.52242521 -0.34473379 -0.65048352 -0.57205833 -455.8808 0 415700 -455.8808 -455.8808 0.0022542576 -0.00013828767 -0.0079447858 0.014845846 -455.8808 0 415800 -455.8808 -455.8808 0.00022467421 -0.00033055798 0.00056700957 0.00043757104 -455.8808 0 415900 -455.8808 -455.8808 3.1907054e-05 9.1082682e-05 7.4629929e-05 -6.9991449e-05 -455.8808 0 415917 -455.8808 -455.8808 -5.3683437e-05 -5.3909913e-05 -5.703474e-05 -5.0105657e-05 -455.8808 0 Loop time of 7.31661 on 1 procs for 747 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.876918066 -455.880796504 -455.880796504 Force two-norm initial, final = 1.2718 7.71325e-08 Force max component initial, final = 1.10322 4.66932e-08 Final line search alpha, max atom move = 1 4.66932e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0741 | 6.0741 | 6.0741 | 0.0 | 83.02 Neigh | 0.24675 | 0.24675 | 0.24675 | 0.0 | 3.37 Comm | 0.20626 | 0.20626 | 0.20626 | 0.0 | 2.82 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.021854 | 0.021854 | 0.021854 | 0.0 | 0.30 Other | | 0.7674 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415917 -455.76621 -455.76621 275.99862 -529.26745 166.47744 1190.7859 -455.76621 0 416000 -455.76914 -455.76914 3.5791723 18.813531 16.381476 -24.45749 -455.76914 0 416100 -455.76919 -455.76919 3.2104776 1.1430045 2.1680976 6.3203306 -455.76919 0 416200 -455.76919 -455.76919 -0.56398145 1.3420123 -0.10100722 -2.9329494 -455.76919 0 416300 -455.76919 -455.76919 -0.21766547 1.4079802 -0.62709706 -1.4338796 -455.76919 0 416400 -455.76919 -455.76919 0.045530593 0.10613626 -0.023302643 0.053758166 -455.76919 0 416500 -455.76919 -455.76919 -0.0010895651 -0.00014569641 -0.0022619019 -0.00086109697 -455.76919 0 416517 -455.76919 -455.76919 -2.8601517e-05 -0.00027048334 0.00015578039 2.8898399e-05 -455.76919 0 Loop time of 6.132 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 = -455.766213333 -455.769189818 -455.769189818 Force two-norm initial, final = 1.12087 3.31901e-07 Force max component initial, final = 0.974971 2.21541e-07 Final line search alpha, max atom move = 1 2.21541e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7526 | 4.7526 | 4.7526 | 0.0 | 77.51 Neigh | 0.50816 | 0.50816 | 0.50816 | 0.0 | 8.29 Comm | 0.28367 | 0.28367 | 0.28367 | 0.0 | 4.63 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.02 Other | | 0.5861 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416517 -455.67539 -455.67539 203.06734 -495.64309 137.42812 967.41698 -455.67539 0 416600 -455.67733 -455.67733 -6.8354173 -2.5323311 -15.030302 -2.9436189 -455.67733 0 416700 -455.67734 -455.67734 0.067942789 0.20049945 0.10438698 -0.10105806 -455.67734 0 416800 -455.67734 -455.67734 -0.12823742 -0.16120218 -0.12770806 -0.095802032 -455.67734 0 416900 -455.67734 -455.67734 -0.0035330298 -0.0037544486 -0.003592232 -0.0032524089 -455.67734 0 417000 -455.67734 -455.67734 -1.5403536e-09 1.1198294e-08 1.1343854e-08 -2.7163209e-08 -455.67734 0 417100 -455.67734 -455.67734 -7.0692738e-09 -5.782707e-08 -1.4925032e-08 5.154428e-08 -455.67734 0 417129 -455.67734 -455.67734 3.9732872e-09 4.6801429e-10 1.2110744e-09 1.0240773e-08 -455.67734 0 Loop time of 6.06357 on 1 procs for 612 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 = -455.67539311 -455.67733629 -455.67733629 Force two-norm initial, final = 0.932373 8.76191e-12 Force max component initial, final = 0.792232 8.38565e-12 Final line search alpha, max atom move = 1 8.38565e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0314 | 5.0314 | 5.0314 | 0.0 | 82.98 Neigh | 0.34551 | 0.34551 | 0.34551 | 0.0 | 5.70 Comm | 0.14644 | 0.14644 | 0.14644 | 0.0 | 2.42 Output | 0.020739 | 0.020739 | 0.020739 | 0.0 | 0.34 Modify | 0.0011814 | 0.0011814 | 0.0011814 | 0.0 | 0.02 Other | | 0.5183 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417129 -455.60762 -455.60762 122.30377 -369.21459 32.285198 703.84069 -455.60762 0 417200 -455.60863 -455.60863 18.847974 -11.631294 60.437296 7.7379194 -455.60863 0 417300 -455.60864 -455.60864 0.88576564 1.0970347 6.008151 -4.4478888 -455.60864 0 417400 -455.60864 -455.60864 0.28113727 -0.099959786 0.66829861 0.27507298 -455.60864 0 417500 -455.60864 -455.60864 0.00031688633 0.00047052042 0.005254161 -0.0047740225 -455.60864 0 417600 -455.60864 -455.60864 4.5057148e-05 6.3782265e-05 7.3157801e-05 -1.7686204e-06 -455.60864 0 417628 -455.60864 -455.60864 2.4876017e-07 -2.2151945e-06 -1.1520178e-06 4.1134928e-06 -455.60864 0 Loop time of 4.83797 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 = -455.60762094 -455.608640383 -455.608640383 Force two-norm initial, final = 0.676677 7.86015e-09 Force max component initial, final = 0.576468 3.36883e-09 Final line search alpha, max atom move = 1 3.36883e-09 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1074 | 4.1074 | 4.1074 | 0.0 | 84.90 Neigh | 0.12199 | 0.12199 | 0.12199 | 0.0 | 2.52 Comm | 0.10582 | 0.10582 | 0.10582 | 0.0 | 2.19 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.02 Other | | 0.5014 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24983 ave 24983 max 24983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24983 Ave neighs/atom = 215.371 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417628 -455.56574 -455.56574 97.147535 -178.09863 33.697571 435.84366 -455.56574 0 417700 -455.56611 -455.56611 -16.234284 -19.444676 -19.688113 -9.5700618 -455.56611 0 417800 -455.56612 -455.56612 0.25277399 1.0809939 0.35538502 -0.67805694 -455.56612 0 417900 -455.56612 -455.56612 -0.060165422 -0.15551336 0.069613487 -0.094596392 -455.56612 0 418000 -455.56612 -455.56612 0.0016228232 0.0020056432 -0.02920929 0.032072116 -455.56612 0 418083 -455.56612 -455.56612 -5.3956024e-06 4.0491475e-05 -3.8788674e-05 -1.7889608e-05 -455.56612 0 Loop time of 4.55645 on 1 procs for 455 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 = -455.565742076 -455.566121412 -455.566121412 Force two-norm initial, final = 0.402171 4.08098e-07 Force max component initial, final = 0.357002 8.77306e-08 Final line search alpha, max atom move = 1 8.77306e-08 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7611 | 3.7611 | 3.7611 | 0.0 | 82.54 Neigh | 0.16059 | 0.16059 | 0.16059 | 0.0 | 3.52 Comm | 0.16296 | 0.16296 | 0.16296 | 0.0 | 3.58 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.017206 | 0.017206 | 0.017206 | 0.0 | 0.38 Other | | 0.4544 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418083 -455.55114 -455.55114 68.812087 -11.641061 62.989605 155.08772 -455.55114 0 418100 -455.55119 -455.55119 -4.2144307 -0.40047889 18.708301 -30.951114 -455.55119 0 418200 -455.5512 -455.5512 -1.8607524 -1.7060038 -1.8792467 -1.9970067 -455.5512 0 418300 -455.5512 -455.5512 -0.30387998 -0.21306259 -0.38014449 -0.31843285 -455.5512 0 418400 -455.5512 -455.5512 -0.024526554 -0.044307403 -0.099157703 0.069885445 -455.5512 0 418500 -455.5512 -455.5512 5.4020917e-05 0.0007574744 -0.00050989444 -8.551721e-05 -455.5512 0 418592 -455.5512 -455.5512 2.2832853e-08 -2.8963128e-08 5.8357986e-09 9.162589e-08 -455.5512 0 Loop time of 4.86119 on 1 procs for 509 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 = -455.551143206 -455.551202258 -455.551202258 Force two-norm initial, final = 0.143905 6.34901e-10 Force max component initial, final = 0.127042 1.51797e-10 Final line search alpha, max atom move = 1 1.51797e-10 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9552 | 3.9552 | 3.9552 | 0.0 | 81.36 Neigh | 0.11314 | 0.11314 | 0.11314 | 0.0 | 2.33 Comm | 0.28113 | 0.28113 | 0.28113 | 0.0 | 5.78 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.02 Other | | 0.5105 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418592 -455.5635 -455.5635 -52.397137 119.12034 -18.623894 -257.68786 -455.5635 0 418600 -455.56357 -455.56357 3.4822737 30.863277 1.2595708 -21.676026 -455.56357 0 418700 -455.56362 -455.56362 0.65912438 20.007439 -7.7053895 -10.324676 -455.56362 0 418800 -455.56362 -455.56362 -1.1940898 -6.0961439 -1.1985786 3.7124532 -455.56362 0 418900 -455.56362 -455.56362 0.31898044 0.18405839 0.68214301 0.090739912 -455.56362 0 419000 -455.56362 -455.56362 0.071901214 0.019637414 0.14670427 0.049361962 -455.56362 0 419100 -455.56362 -455.56362 0.0013741403 -0.0032514557 0.0030648476 0.0043090288 -455.56362 0 419200 -455.56362 -455.56362 8.6551591e-06 -0.00012702059 -1.2539117e-05 0.00016552519 -455.56362 0 419300 -455.56362 -455.56362 8.921687e-09 3.0706219e-08 -5.5338638e-08 5.1397479e-08 -455.56362 0 419400 -455.56362 -455.56362 -8.7490152e-09 -3.8616842e-08 3.3156455e-08 -2.0786658e-08 -455.56362 0 419444 -455.56362 -455.56362 -1.2926399e-08 -1.4262889e-08 -4.0586289e-08 1.606998e-08 -455.56362 0 Loop time of 8.28912 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.563504585 -455.563623427 -455.563623427 Force two-norm initial, final = 0.240439 3.78632e-11 Force max component initial, final = 0.211097 3.32473e-11 Final line search alpha, max atom move = 1 3.32473e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7767 | 6.7767 | 6.7767 | 0.0 | 81.75 Neigh | 0.29518 | 0.29518 | 0.29518 | 0.0 | 3.56 Comm | 0.28071 | 0.28071 | 0.28071 | 0.0 | 3.39 Output | 0.020768 | 0.020768 | 0.020768 | 0.0 | 0.25 Modify | 0.022103 | 0.022103 | 0.022103 | 0.0 | 0.27 Other | | 0.8937 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419444 -455.60483 -455.60483 -116.87837 177.391 7.0823414 -535.10846 -455.60483 0 419500 -455.60539 -455.60539 16.947108 35.103562 -33.801921 49.539683 -455.60539 0 419600 -455.60544 -455.60544 15.893605 5.0825529 23.378576 19.219688 -455.60544 0 419700 -455.60545 -455.60545 0.38457565 1.476384 1.0667039 -1.3893609 -455.60545 0 419800 -455.60545 -455.60545 1.7655952 0.18470654 4.1652691 0.94680983 -455.60545 0 419900 -455.60545 -455.60545 0.28191456 -0.079412263 -0.012729768 0.9378857 -455.60545 0 420000 -455.60545 -455.60545 0.037975156 0.10763769 -0.016381765 0.02266954 -455.60545 0 420100 -455.60545 -455.60545 0.00076827042 0.0071522658 -0.0063703849 0.0015229303 -455.60545 0 420200 -455.60545 -455.60545 0.0023661199 0.0026601341 0.002481792 0.0019564336 -455.60545 0 420300 -455.60545 -455.60545 -1.494473e-06 -3.5747142e-06 -3.1838362e-06 2.2751313e-06 -455.60545 0 420400 -455.60545 -455.60545 8.5779115e-09 9.1739445e-10 -1.9526511e-12 2.4818293e-08 -455.60545 0 420443 -455.60545 -455.60545 2.2832993e-11 6.9261508e-10 -2.4945541e-09 1.870438e-09 -455.60545 0 Loop time of 9.93865 on 1 procs for 999 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.604833897 -455.60544733 -455.60544733 Force two-norm initial, final = 0.478573 5.8604e-12 Force max component initial, final = 0.438343 2.04329e-12 Final line search alpha, max atom move = 1 2.04329e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2884 | 8.2884 | 8.2884 | 0.0 | 83.40 Neigh | 0.44707 | 0.44707 | 0.44707 | 0.0 | 4.50 Comm | 0.3571 | 0.3571 | 0.3571 | 0.0 | 3.59 Output | 0.057567 | 0.057567 | 0.057567 | 0.0 | 0.58 Modify | 0.0019715 | 0.0019715 | 0.0019715 | 0.0 | 0.02 Other | | 0.7865 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 100 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420443 -455.67447 -455.67447 -273.92137 281.52469 -37.396745 -1065.8921 -455.67447 0 420500 -455.67605 -455.67605 -62.431858 -75.170085 -6.7837163 -105.34177 -455.67605 0 420600 -455.67614 -455.67614 7.189343 -0.94798594 10.306033 12.209982 -455.67614 0 420700 -455.67615 -455.67615 8.3443531 12.748658 10.507897 1.7765045 -455.67615 0 420800 -455.67615 -455.67615 -2.5803522 -1.7826155 3.3631599 -9.321601 -455.67615 0 420900 -455.67615 -455.67615 0.022649128 0.19205657 -0.19064677 0.066537585 -455.67615 0 421000 -455.67615 -455.67615 0.042367315 0.12444867 -0.035492995 0.038146268 -455.67615 0 421049 -455.67615 -455.67615 -0.0024138901 -0.013475556 0.0090169265 -0.0027830404 -455.67615 0 Loop time of 6.31306 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 = -455.674465296 -455.676153125 -455.676153125 Force two-norm initial, final = 0.926352 2.14087e-05 Force max component initial, final = 0.873071 1.10348e-05 Final line search alpha, max atom move = 1 1.10348e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8612 | 4.8612 | 4.8612 | 0.0 | 77.00 Neigh | 0.64042 | 0.64042 | 0.64042 | 0.0 | 10.14 Comm | 0.2111 | 0.2111 | 0.2111 | 0.0 | 3.34 Output | 0.020583 | 0.020583 | 0.020583 | 0.0 | 0.33 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.02 Other | | 0.5786 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 116 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421049 -455.76899 -455.76899 -198.73241 507.92875 -134.10622 -970.01977 -455.76899 0 421100 -455.77095 -455.77095 5.7193261 -41.498653 27.285628 31.371003 -455.77095 0 421200 -455.77106 -455.77106 15.523541 17.591131 7.6407378 21.338754 -455.77106 0 421300 -455.77107 -455.77107 0.26878672 0.74193438 -0.073725302 0.13815108 -455.77107 0 421400 -455.77107 -455.77107 -0.056456678 -0.093809033 -0.11992354 0.044362542 -455.77107 0 421500 -455.77107 -455.77107 0.00019293131 0.00058228765 0.00075067761 -0.00075417132 -455.77107 0 421577 -455.77107 -455.77107 -0.0010834516 -0.0013551025 -0.00099938716 -0.00089586512 -455.77107 0 Loop time of 5.43449 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 = -455.768987547 -455.771066286 -455.771066286 Force two-norm initial, final = 0.939133 1.59739e-06 Force max component initial, final = 0.794396 1.10941e-06 Final line search alpha, max atom move = 1 1.10941e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3782 | 4.3782 | 4.3782 | 0.0 | 80.56 Neigh | 0.39698 | 0.39698 | 0.39698 | 0.0 | 7.30 Comm | 0.15259 | 0.15259 | 0.15259 | 0.0 | 2.81 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.02 Other | | 0.5055 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421577 -455.88205 -455.88205 -266.86714 524.94917 -158.83762 -1166.713 -455.88205 0 421600 -455.88477 -455.88477 145.69837 106.58125 158.18246 172.3314 -455.88477 0 421700 -455.88511 -455.88511 -1.3387434 8.6733583 5.3403389 -18.029927 -455.88511 0 421800 -455.88512 -455.88512 0.63712719 3.5763181 1.8608517 -3.5257882 -455.88512 0 421900 -455.88512 -455.88512 0.77766476 0.68668334 -0.31642628 1.9627372 -455.88512 0 422000 -455.88512 -455.88512 0.0060958892 0.0077841537 0.0050444329 0.0054590811 -455.88512 0 422100 -455.88512 -455.88512 2.2966588e-05 9.4203856e-05 3.3141011e-05 -5.8445104e-05 -455.88512 0 422200 -455.88512 -455.88512 8.6325886e-08 -8.6109081e-09 2.4935776e-07 1.8230811e-08 -455.88512 0 422300 -455.88512 -455.88512 6.9922795e-09 -5.0654961e-09 1.5548855e-08 1.049348e-08 -455.88512 0 422361 -455.88512 -455.88512 -1.3930166e-08 -8.3297419e-09 -2.8906353e-08 -4.5544028e-09 -455.88512 0 Loop time of 7.97099 on 1 procs for 784 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.882054965 -455.8851185 -455.8851185 Force two-norm initial, final = 1.10045 2.51842e-11 Force max component initial, final = 0.955339 2.3667e-11 Final line search alpha, max atom move = 1 2.3667e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3468 | 6.3468 | 6.3468 | 0.0 | 79.62 Neigh | 0.48161 | 0.48161 | 0.48161 | 0.0 | 6.04 Comm | 0.28552 | 0.28552 | 0.28552 | 0.0 | 3.58 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.0016096 | 0.0016096 | 0.0016096 | 0.0 | 0.02 Other | | 0.8551 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25053 ave 25053 max 25053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25053 Ave neighs/atom = 215.974 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422361 -456.01124 -456.01124 -361.99232 489.77393 -193.51196 -1382.2389 -456.01124 0 422400 -456.01498 -456.01498 -88.727988 -41.762521 -155.6016 -68.819842 -456.01498 0 422500 -456.01538 -456.01538 -18.555009 -34.73152 -1.3638267 -19.569681 -456.01538 0 422600 -456.01539 -456.01539 0.94308711 0.99907828 0.41865425 1.4115288 -456.01539 0 422700 -456.01539 -456.01539 0.14038887 0.25730655 0.2944561 -0.13059604 -456.01539 0 422800 -456.01539 -456.01539 0.00040412866 0.001170965 -0.0018400138 0.0018814348 -456.01539 0 422855 -456.01539 -456.01539 -0.0014401588 -0.0018981322 -0.001800889 -0.00062145516 -456.01539 0 Loop time of 5.1907 on 1 procs for 494 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 = -456.011240123 -456.015391139 -456.015391139 Force two-norm initial, final = 1.26165 3.15726e-06 Force max component initial, final = 1.13161 1.55328e-06 Final line search alpha, max atom move = 1 1.55328e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9602 | 3.9602 | 3.9602 | 0.0 | 76.29 Neigh | 0.41462 | 0.41462 | 0.41462 | 0.0 | 7.99 Comm | 0.22428 | 0.22428 | 0.22428 | 0.0 | 4.32 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.021408 | 0.021408 | 0.021408 | 0.0 | 0.41 Other | | 0.57 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422855 -456.14969 -456.14969 -409.64618 582.15726 -292.76522 -1518.3306 -456.14969 0 422900 -456.15428 -456.15428 -45.24148 -43.287599 87.63569 -180.07253 -456.15428 0 423000 -456.15458 -456.15458 9.4086898 -11.554033 36.111212 3.6688897 -456.15458 0 423100 -456.15458 -456.15458 0.5850654 0.12015656 1.053464 0.58157569 -456.15458 0 423200 -456.15458 -456.15458 0.091463402 0.30494132 0.34582889 -0.37638 -456.15458 0 423300 -456.15458 -456.15458 0.1799889 0.41914831 0.23496948 -0.11415108 -456.15458 0 423400 -456.15458 -456.15458 -0.066231227 -0.095213819 -0.070358682 -0.033121181 -456.15458 0 423500 -456.15458 -456.15458 0.025333176 0.0093592961 0.012377628 0.054262603 -456.15458 0 423600 -456.15458 -456.15458 0.0039153227 0.035194099 -0.030266211 0.0068180799 -456.15458 0 423700 -456.15458 -456.15458 3.1007761e-06 3.463738e-06 3.6392755e-06 2.1993149e-06 -456.15458 0 423710 -456.15458 -456.15458 -1.9580387e-06 -1.8021379e-06 -1.9608654e-06 -2.1111128e-06 -456.15458 0 Loop time of 8.67771 on 1 procs for 855 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.149690426 -456.154584956 -456.154584956 Force two-norm initial, final = 1.40364 3.00135e-09 Force max component initial, final = 1.24272 1.72808e-09 Final line search alpha, max atom move = 1 1.72808e-09 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2509 | 7.2509 | 7.2509 | 0.0 | 83.56 Neigh | 0.49693 | 0.49693 | 0.49693 | 0.0 | 5.73 Comm | 0.25231 | 0.25231 | 0.25231 | 0.0 | 2.91 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.022092 | 0.022092 | 0.022092 | 0.0 | 0.25 Other | | 0.6551 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423710 -456.28836 -456.28836 -375.03719 589.09432 -288.4806 -1425.7253 -456.28836 0 423800 -456.29294 -456.29294 25.000559 81.202925 -33.907863 27.706616 -456.29294 0 423900 -456.29303 -456.29303 -3.4627307 -4.0702336 -0.33060982 -5.9873487 -456.29303 0 424000 -456.29303 -456.29303 -0.35108492 1.2395092 0.33880814 -2.6315721 -456.29303 0 424100 -456.29303 -456.29303 -0.18341683 -0.14931854 -0.23542195 -0.16550999 -456.29303 0 424200 -456.29303 -456.29303 -0.22661182 -0.46288116 -0.29113856 0.07418425 -456.29303 0 424233 -456.29303 -456.29303 0.0087496443 0.025010579 -0.020388779 0.021627133 -456.29303 0 Loop time of 5.49724 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 = -456.28835996 -456.293031345 -456.293031345 Force two-norm initial, final = 1.33635 4.4845e-05 Force max component initial, final = 1.16661 2.04548e-05 Final line search alpha, max atom move = 1 2.04548e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4274 | 4.4274 | 4.4274 | 0.0 | 80.54 Neigh | 0.50013 | 0.50013 | 0.50013 | 0.0 | 9.10 Comm | 0.23469 | 0.23469 | 0.23469 | 0.0 | 4.27 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.017338 | 0.017338 | 0.017338 | 0.0 | 0.32 Other | | 0.3175 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424233 -456.41559 -456.41559 -254.68 623.23656 -180.92739 -1206.3492 -456.41559 0 424300 -456.41907 -456.41907 -65.857189 -78.608436 -71.290727 -47.672404 -456.41907 0 424400 -456.41917 -456.41917 -3.7726425 -2.8521885 -5.1778322 -3.287907 -456.41917 0 424500 -456.41917 -456.41917 0.89399679 -0.82332207 1.9783349 1.5269775 -456.41917 0 424600 -456.41917 -456.41917 0.017516599 -0.0040981446 0.043487511 0.013160431 -456.41917 0 424700 -456.41917 -456.41917 -0.00034924621 -0.0021048225 0.0018875309 -0.00083044706 -456.41917 0 424733 -456.41917 -456.41917 0.0015907085 9.5993325e-05 0.0029397634 0.0017363689 -456.41917 0 Loop time of 5.24175 on 1 procs for 500 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 = -456.415586849 -456.419171334 -456.419171334 Force two-norm initial, final = 1.16821 3.43089e-06 Force max component initial, final = 0.986846 2.40475e-06 Final line search alpha, max atom move = 1 2.40475e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2532 | 4.2532 | 4.2532 | 0.0 | 81.14 Neigh | 0.37491 | 0.37491 | 0.37491 | 0.0 | 7.15 Comm | 0.21229 | 0.21229 | 0.21229 | 0.0 | 4.05 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.02 Other | | 0.4002 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424733 -456.51755 -456.51755 -106.46886 600.34526 -42.344345 -877.4075 -456.51755 0 424800 -456.51983 -456.51983 -1.0168375 32.241605 13.029103 -48.32122 -456.51983 0 424900 -456.52 -456.52 3.3709872 9.9919011 0.93276638 -0.81170597 -456.52 0 425000 -456.52001 -456.52001 -4.6084287 -0.54200842 -6.573916 -6.7093618 -456.52001 0 425100 -456.52001 -456.52001 0.014029787 -0.12157981 -0.15972943 0.32339861 -456.52001 0 425200 -456.52001 -456.52001 0.15717737 0.19549471 0.58763611 -0.3115987 -456.52001 0 425300 -456.52001 -456.52001 -0.17224149 -0.58721891 -0.12812068 0.19861511 -456.52001 0 425400 -456.52001 -456.52001 -0.11286902 -0.10548667 -0.25952649 0.02640611 -456.52001 0 425500 -456.52001 -456.52001 0.0027857049 0.0040466189 0.0038803215 0.00043017435 -456.52001 0 425600 -456.52001 -456.52001 4.3776047e-06 1.0231656e-06 8.7208062e-06 3.3888425e-06 -456.52001 0 425700 -456.52001 -456.52001 8.0086841e-09 3.1731172e-08 -2.6205168e-08 1.8500048e-08 -456.52001 0 425724 -456.52001 -456.52001 4.4891322e-09 2.9291414e-09 1.2296351e-09 9.3086202e-09 -456.52001 0 Loop time of 10.0685 on 1 procs for 991 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 = -456.517552375 -456.520008101 -456.520008101 Force two-norm initial, final = 0.90848 9.29803e-12 Force max component initial, final = 0.717638 7.61471e-12 Final line search alpha, max atom move = 1 7.61471e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4786 | 8.4786 | 8.4786 | 0.0 | 84.21 Neigh | 0.62418 | 0.62418 | 0.62418 | 0.0 | 6.20 Comm | 0.29402 | 0.29402 | 0.29402 | 0.0 | 2.92 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.00 Modify | 0.018229 | 0.018229 | 0.018229 | 0.0 | 0.18 Other | | 0.6531 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 138 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425724 -456.58598 -456.58598 54.792966 592.44779 33.543079 -461.61198 -456.58598 0 425800 -456.58695 -456.58695 -9.6437181 -1.8630446 -16.945303 -10.122807 -456.58695 0 425900 -456.587 -456.587 -0.50408126 -0.058705083 -0.075557212 -1.3779815 -456.587 0 426000 -456.58701 -456.58701 0.48430175 0.53498422 0.39527057 0.52265046 -456.58701 0 426100 -456.58701 -456.58701 -1.3144173 -0.70150801 -2.5173496 -0.72439434 -456.58701 0 426200 -456.58701 -456.58701 0.041085841 0.059789233 0.037490681 0.025977608 -456.58701 0 426300 -456.58701 -456.58701 -4.6941743e-05 -0.0010563276 0.00079106421 0.0001244382 -456.58701 0 426387 -456.58701 -456.58701 9.7666208e-05 0.00021098645 6.7540751e-05 1.4471425e-05 -456.58701 0 Loop time of 6.66558 on 1 procs for 663 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.585977508 -456.587009457 -456.587009457 Force two-norm initial, final = 0.6369 1.8503e-07 Force max component initial, final = 0.484479 1.72489e-07 Final line search alpha, max atom move = 1 1.72489e-07 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6942 | 5.6942 | 5.6942 | 0.0 | 85.43 Neigh | 0.3185 | 0.3185 | 0.3185 | 0.0 | 4.78 Comm | 0.17108 | 0.17108 | 0.17108 | 0.0 | 2.57 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.00 Modify | 0.0013468 | 0.0013468 | 0.0013468 | 0.0 | 0.02 Other | | 0.4802 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426387 -456.6117 -456.6117 169.90433 285.65075 42.415426 181.64681 -456.6117 0 426400 -456.61178 -456.61178 0.96232364 55.557414 -24.201438 -28.469005 -456.61178 0 426500 -456.61181 -456.61181 -3.8885183 2.0165963 -9.1041099 -4.5780415 -456.61181 0 426600 -456.61181 -456.61181 -0.72095852 -2.6703263 -3.3023852 3.8098359 -456.61181 0 426700 -456.61181 -456.61181 0.12648106 -0.88160934 0.83371236 0.42734015 -456.61181 0 426800 -456.61181 -456.61181 0.16084118 0.019743806 0.25109542 0.21168432 -456.61181 0 426871 -456.61181 -456.61181 -0.0217342 -0.041517345 -0.0039332328 -0.019752023 -456.61181 0 Loop time of 4.75361 on 1 procs for 484 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.611695942 -456.611814697 -456.611814697 Force two-norm initial, final = 0.285259 3.79178e-05 Force max component initial, final = 0.233586 3.39504e-05 Final line search alpha, max atom move = 1 3.39504e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0693 | 4.0693 | 4.0693 | 0.0 | 85.60 Neigh | 0.24772 | 0.24772 | 0.24772 | 0.0 | 5.21 Comm | 0.16243 | 0.16243 | 0.16243 | 0.0 | 3.42 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.02 Other | | 0.2731 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426871 -456.59111 -456.59111 -23.19864 -150.61411 -46.923972 127.94216 -456.59111 0 426900 -456.5912 -456.5912 -3.7233746 -8.2495927 -5.2993035 2.3787725 -456.5912 0 427000 -456.5912 -456.5912 0.46474154 0.40396116 0.43007521 0.56018823 -456.5912 0 427100 -456.5912 -456.5912 -0.12407946 -0.084592638 -0.22522658 -0.062419168 -456.5912 0 427200 -456.5912 -456.5912 0.00055490049 0.004040098 0.0034327607 -0.0058081572 -456.5912 0 427300 -456.5912 -456.5912 1.2432088e-06 1.0586345e-06 1.4645035e-06 1.2064885e-06 -456.5912 0 427321 -456.5912 -456.5912 1.5403623e-08 3.3884548e-07 -3.7117188e-07 7.8537274e-08 -456.5912 0 Loop time of 4.36431 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 = -456.591111405 -456.59120256 -456.59120256 Force two-norm initial, final = 0.177026 4.61843e-10 Force max component initial, final = 0.123174 3.03543e-10 Final line search alpha, max atom move = 1 3.03543e-10 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8372 | 3.8372 | 3.8372 | 0.0 | 87.92 Neigh | 0.10185 | 0.10185 | 0.10185 | 0.0 | 2.33 Comm | 0.082385 | 0.082385 | 0.082385 | 0.0 | 1.89 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.02 Other | | 0.3418 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427321 -456.52582 -456.52582 131.14675 -405.22567 -8.4072197 807.07313 -456.52582 0 427400 -456.52699 -456.52699 -8.2336787 -11.405657 -5.1858188 -8.1095601 -456.52699 0 427500 -456.52701 -456.52701 2.5743035 0.84168676 2.6394417 4.2417821 -456.52701 0 427600 -456.52701 -456.52701 -0.00133373 0.54089319 0.081892529 -0.62678691 -456.52701 0 427685 -456.52701 -456.52701 -0.015821611 0.061747979 -0.098168864 -0.011043947 -456.52701 0 Loop time of 3.72463 on 1 procs for 364 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 = -456.525824293 -456.527006578 -456.527006578 Force two-norm initial, final = 0.760326 0.000100658 Force max component initial, final = 0.660024 8.02859e-05 Final line search alpha, max atom move = 1 8.02859e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2541 | 3.2541 | 3.2541 | 0.0 | 87.37 Neigh | 0.27258 | 0.27258 | 0.27258 | 0.0 | 7.32 Comm | 0.042939 | 0.042939 | 0.042939 | 0.0 | 1.15 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.02 Other | | 0.1541 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427685 -456.42608 -456.42608 233.5404 -444.09072 82.066751 1062.6452 -456.42608 0 427700 -456.42818 -456.42818 25.580834 54.759358 97.00064 -75.017496 -456.42818 0 427800 -456.4288 -456.4288 -5.6797852 19.332773 -42.909422 6.5372928 -456.4288 0 427900 -456.42882 -456.42882 0.39034785 -10.087056 5.8524682 5.4056313 -456.42882 0 428000 -456.42883 -456.42883 -2.8212836 -3.6127904 -6.2715231 1.4204628 -456.42883 0 428100 -456.42883 -456.42883 -1.1121962 -1.2816808 -1.2246568 -0.83025111 -456.42883 0 428200 -456.42883 -456.42883 0.014055497 0.0082266054 0.085637624 -0.051697739 -456.42883 0 428300 -456.42883 -456.42883 0.051593757 0.046463221 0.035898902 0.072419147 -456.42883 0 428400 -456.42883 -456.42883 0.00031749259 -0.008938699 0.0020496077 0.007841569 -456.42883 0 428500 -456.42883 -456.42883 1.8318725e-08 -1.6951932e-07 2.2798028e-07 -3.5047857e-09 -456.42883 0 428600 -456.42883 -456.42883 1.0103172e-08 1.2633164e-08 -1.9731762e-09 1.964953e-08 -456.42883 0 428622 -456.42883 -456.42883 8.2566929e-09 -6.8964732e-09 6.475387e-09 2.5191165e-08 -456.42883 0 Loop time of 9.499 on 1 procs for 937 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.426079383 -456.428826105 -456.428826105 Force two-norm initial, final = 0.985914 2.75928e-11 Force max component initial, final = 0.8691 2.05999e-11 Final line search alpha, max atom move = 1 2.05999e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5626 | 7.5626 | 7.5626 | 0.0 | 79.61 Neigh | 0.63083 | 0.63083 | 0.63083 | 0.0 | 6.64 Comm | 0.39675 | 0.39675 | 0.39675 | 0.0 | 4.18 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.022272 | 0.022272 | 0.022272 | 0.0 | 0.23 Other | | 0.8862 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 124 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428622 -456.30148 -456.30148 321.29219 -519.46629 142.92617 1340.4167 -456.30148 0 428700 -456.30583 -456.30583 -11.088453 4.0467702 -20.662717 -16.649411 -456.30583 0 428800 -456.30588 -456.30588 10.778678 -1.9114532 20.787497 13.459991 -456.30588 0 428900 -456.30589 -456.30589 1.5676469 3.2808053 0.2533685 1.1687669 -456.30589 0 429000 -456.30589 -456.30589 -0.68111787 -0.25699921 -0.96428263 -0.82207176 -456.30589 0 429100 -456.30589 -456.30589 0.006175978 0.067743143 -0.028611956 -0.020603253 -456.30589 0 429200 -456.30589 -456.30589 -0.00093117227 -0.0028065679 0.0016298801 -0.001616829 -456.30589 0 429300 -456.30589 -456.30589 -0.0001097815 -1.9264908e-05 -0.00018631013 -0.00012376948 -456.30589 0 429400 -456.30589 -456.30589 -1.4173766e-09 -3.0841156e-08 1.8315382e-08 8.2736441e-09 -456.30589 0 429427 -456.30589 -456.30589 2.623458e-08 -7.8982591e-08 1.4286875e-07 1.4817585e-08 -456.30589 0 Loop time of 8.04694 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 = -456.301484459 -456.30589149 -456.30589149 Force two-norm initial, final = 1.2341 1.35564e-10 Force max component initial, final = 1.09649 1.16888e-10 Final line search alpha, max atom move = 1 1.16888e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5998 | 6.5998 | 6.5998 | 0.0 | 82.02 Neigh | 0.51845 | 0.51845 | 0.51845 | 0.0 | 6.44 Comm | 0.26902 | 0.26902 | 0.26902 | 0.0 | 3.34 Output | 0.020765 | 0.020765 | 0.020765 | 0.0 | 0.26 Modify | 0.0015514 | 0.0015514 | 0.0015514 | 0.0 | 0.02 Other | | 0.6374 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429427 -456.16394 -456.16394 354.66422 -556.6673 179.8418 1440.8182 -456.16394 0 429500 -456.16851 -456.16851 -39.59557 -15.06641 -95.870219 -7.8500812 -456.16851 0 429600 -456.16862 -456.16862 0.24720039 -10.769809 7.0204392 4.490971 -456.16862 0 429700 -456.16863 -456.16863 -1.1817143 -2.5617217 -1.1900874 0.20666629 -456.16863 0 429800 -456.16863 -456.16863 0.14112584 0.38958804 -0.43980272 0.4735922 -456.16863 0 429900 -456.16863 -456.16863 0.0095052723 0.032362484 0.00089532584 -0.0047419926 -456.16863 0 430000 -456.16863 -456.16863 -0.010490864 0.0046340019 -0.016975697 -0.019130896 -456.16863 0 430100 -456.16863 -456.16863 0.00017847889 0.00030150802 -8.8629261e-05 0.0003225579 -456.16863 0 430184 -456.16863 -456.16863 -2.0859262e-05 -5.0683995e-05 -1.452369e-05 2.6298992e-06 -456.16863 0 Loop time of 7.60272 on 1 procs for 757 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 = -456.163943989 -456.168626245 -456.168626245 Force two-norm initial, final = 1.3322 4.33391e-08 Force max component initial, final = 1.17892 4.149e-08 Final line search alpha, max atom move = 1 4.149e-08 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6488 | 6.6488 | 6.6488 | 0.0 | 87.45 Neigh | 0.394 | 0.394 | 0.394 | 0.0 | 5.18 Comm | 0.10733 | 0.10733 | 0.10733 | 0.0 | 1.41 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.001508 | 0.001508 | 0.001508 | 0.0 | 0.02 Other | | 0.4508 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430184 -456.02325 -456.02325 301.65559 -739.95765 172.32807 1472.5964 -456.02325 0 430200 -456.02726 -456.02726 -80.839788 -106.63868 65.653126 -201.53381 -456.02726 0 430300 -456.02802 -456.02802 2.7989598 3.8834333 2.1511938 2.3622523 -456.02802 0 430400 -456.02803 -456.02803 0.38800891 0.32016279 0.73483658 0.10902737 -456.02803 0 430500 -456.02803 -456.02803 0.0051560718 0.0088929961 -0.0023805826 0.0089558018 -456.02803 0 430597 -456.02803 -456.02803 0.00014834092 -0.0017018993 0.013294802 -0.01114788 -456.02803 0 Loop time of 4.17273 on 1 procs for 413 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 = -456.023246236 -456.028026943 -456.028026943 Force two-norm initial, final = 1.41357 1.43144e-05 Force max component initial, final = 1.20519 1.08815e-05 Final line search alpha, max atom move = 1 1.08815e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3354 | 3.3354 | 3.3354 | 0.0 | 79.93 Neigh | 0.22529 | 0.22529 | 0.22529 | 0.0 | 5.40 Comm | 0.13983 | 0.13983 | 0.13983 | 0.0 | 3.35 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.00 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.02 Other | | 0.4712 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430597 -455.88788 -455.88788 295.19063 -710.03891 169.16206 1426.4487 -455.88788 0 430600 -455.889 -455.889 -277.60174 163.25773 -1658.2004 662.13749 -455.889 0 430700 -455.89222 -455.89222 8.0870716 13.814741 28.709968 -18.263494 -455.89222 0 430800 -455.89225 -455.89225 3.05961 8.76413 0.083068053 0.33163204 -455.89225 0 430900 -455.89225 -455.89225 -0.32101466 0.76610583 -2.2397249 0.51057507 -455.89225 0 431000 -455.89225 -455.89225 0.014903736 -0.055417183 0.054617617 0.045510773 -455.89225 0 431100 -455.89225 -455.89225 -2.1782922e-06 6.6892977e-05 -2.0407976e-05 -5.3019878e-05 -455.89225 0 431200 -455.89225 -455.89225 7.4835427e-08 -5.2999336e-07 8.1761037e-07 -6.3110723e-08 -455.89225 0 431300 -455.89225 -455.89225 1.0178587e-08 -9.2628679e-10 2.5180994e-08 6.2810543e-09 -455.89225 0 431389 -455.89225 -455.89225 6.4924841e-10 8.5050712e-09 -4.4037936e-09 -2.1535323e-09 -455.89225 0 Loop time of 7.83001 on 1 procs for 792 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.887879575 -455.892250849 -455.892250849 Force two-norm initial, final = 1.36621 9.62368e-12 Force max component initial, final = 1.16765 6.96513e-12 Final line search alpha, max atom move = 1 6.96513e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4124 | 6.4124 | 6.4124 | 0.0 | 81.90 Neigh | 0.3212 | 0.3212 | 0.3212 | 0.0 | 4.10 Comm | 0.30437 | 0.30437 | 0.30437 | 0.0 | 3.89 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.017913 | 0.017913 | 0.017913 | 0.0 | 0.23 Other | | 0.7738 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431389 -455.76642 -455.76642 330.817 -481.28911 157.41153 1316.3286 -455.76642 0 431400 -455.76933 -455.76933 -168.00506 -196.64124 208.22625 -515.60018 -455.76933 0 431500 -455.77004 -455.77004 -3.0646822 -9.5615475 -0.4466269 0.81412771 -455.77004 0 431600 -455.77004 -455.77004 2.024477 1.4881698 2.7580998 1.8271614 -455.77004 0 431700 -455.77004 -455.77004 -0.04857307 -0.051554458 -0.049133965 -0.045030788 -455.77004 0 431800 -455.77004 -455.77004 0.00011148384 -0.00089562453 0.0013405156 -0.0001104396 -455.77004 0 431900 -455.77004 -455.77004 4.4888612e-06 5.835542e-06 3.5303187e-06 4.1007229e-06 -455.77004 0 431987 -455.77004 -455.77004 6.3385115e-08 8.8567732e-08 3.9387187e-08 6.2200426e-08 -455.77004 0 Loop time of 5.99122 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 = -455.766420849 -455.770041749 -455.770041749 Force two-norm initial, final = 1.20637 9.65691e-11 Force max component initial, final = 1.07772 7.2541e-11 Final line search alpha, max atom move = 1 7.2541e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8218 | 4.8218 | 4.8218 | 0.0 | 80.48 Neigh | 0.31699 | 0.31699 | 0.31699 | 0.0 | 5.29 Comm | 0.21193 | 0.21193 | 0.21193 | 0.0 | 3.54 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.02 Other | | 0.6391 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431987 -455.66416 -455.66416 227.7462 -549.56029 134.35353 1098.4454 -455.66416 0 432000 -455.66625 -455.66625 -203.14163 -245.22756 -272.03482 -92.162502 -455.66625 0 432100 -455.66666 -455.66666 -1.3720974 -1.1950488 5.0779582 -7.9992016 -455.66666 0 432200 -455.66667 -455.66667 -0.22613198 0.36868079 -0.33393256 -0.71314417 -455.66667 0 432300 -455.66667 -455.66667 0.19426552 0.071466408 0.30400987 0.20732029 -455.66667 0 432400 -455.66667 -455.66667 -0.17383844 -0.079618688 -0.48967433 0.047777707 -455.66667 0 432500 -455.66667 -455.66667 0.0011912271 0.0017546486 0.00045220828 0.0013668243 -455.66667 0 432600 -455.66667 -455.66667 9.4940343e-06 7.233692e-05 -8.3617612e-05 3.9762796e-05 -455.66667 0 432700 -455.66667 -455.66667 8.4763465e-07 5.7540306e-06 5.4993443e-06 -8.710471e-06 -455.66667 0 432706 -455.66667 -455.66667 -9.225723e-07 1.6150209e-07 5.2198592e-08 -2.9814176e-06 -455.66667 0 Loop time of 7.18685 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 = -455.664164753 -455.666666131 -455.666666131 Force two-norm initial, final = 1.05218 4.9289e-09 Force max component initial, final = 0.899532 2.4413e-09 Final line search alpha, max atom move = 1 2.4413e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.007 | 6.007 | 6.007 | 0.0 | 83.58 Neigh | 0.31757 | 0.31757 | 0.31757 | 0.0 | 4.42 Comm | 0.34554 | 0.34554 | 0.34554 | 0.0 | 4.81 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.00 Modify | 0.0014873 | 0.0014873 | 0.0014873 | 0.0 | 0.02 Other | | 0.5149 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432706 -455.58381 -455.58381 181.32524 -421.05341 108.14848 856.88066 -455.58381 0 432800 -455.58531 -455.58531 10.760179 58.704809 8.3563184 -34.78059 -455.58531 0 432900 -455.58531 -455.58531 -2.6406845 -4.4582235 -0.84177683 -2.6220531 -455.58531 0 433000 -455.58531 -455.58531 -0.41332008 -0.34917938 -0.52847137 -0.36230951 -455.58531 0 433100 -455.58531 -455.58531 -0.046905544 -0.099943494 -0.090840765 0.050067627 -455.58531 0 433192 -455.58531 -455.58531 -0.0028108179 -0.00032772663 0.003837776 -0.011942503 -455.58531 0 Loop time of 4.81083 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 = -455.583811363 -455.585314712 -455.585314712 Force two-norm initial, final = 0.817943 1.75713e-05 Force max component initial, final = 0.701824 9.7808e-06 Final line search alpha, max atom move = 1 9.7808e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0075 | 4.0075 | 4.0075 | 0.0 | 83.30 Neigh | 0.14824 | 0.14824 | 0.14824 | 0.0 | 3.08 Comm | 0.10998 | 0.10998 | 0.10998 | 0.0 | 2.29 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.02 Other | | 0.544 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433192 -455.52828 -455.52828 127.72867 -249.2361 48.840661 583.58145 -455.52828 0 433200 -455.5288 -455.5288 -142.81345 -36.463547 -272.93803 -119.03878 -455.5288 0 433300 -455.52896 -455.52896 -1.0602293 7.7870193 -6.7225515 -4.2451559 -455.52896 0 433400 -455.52896 -455.52896 -1.477245 -1.506361 -0.48352926 -2.4418447 -455.52896 0 433500 -455.52896 -455.52896 0.3232366 0.31713616 0.17764093 0.4749327 -455.52896 0 433600 -455.52896 -455.52896 -0.0005459727 -0.0080697598 -0.0003181756 0.0067500173 -455.52896 0 433680 -455.52896 -455.52896 -1.8288356e-05 0.00011886681 0.00013275196 -0.00030648384 -455.52896 0 Loop time of 4.83222 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 = -455.528275987 -455.528964749 -455.528964749 Force two-norm initial, final = 0.542545 3.44867e-07 Force max component initial, final = 0.478041 2.51046e-07 Final line search alpha, max atom move = 1 2.51046e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9073 | 3.9073 | 3.9073 | 0.0 | 80.86 Neigh | 0.15505 | 0.15505 | 0.15505 | 0.0 | 3.21 Comm | 0.22454 | 0.22454 | 0.22454 | 0.0 | 4.65 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.017309 | 0.017309 | 0.017309 | 0.0 | 0.36 Other | | 0.5278 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 39 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433680 -455.50034 -455.50034 66.330053 -98.958356 7.1823118 290.7662 -455.50034 0 433700 -455.50049 -455.50049 -12.761877 -48.843085 -24.675324 35.232777 -455.50049 0 433800 -455.50051 -455.50051 1.236019 -1.3526187 -0.9435345 6.0042103 -455.50051 0 433900 -455.50051 -455.50051 0.69383482 1.9133217 2.2438297 -2.0756469 -455.50051 0 434000 -455.50051 -455.50051 0.315395 -0.91628007 0.43966417 1.4228009 -455.50051 0 434100 -455.50051 -455.50051 -0.053768568 -0.095670342 -0.53073958 0.46510422 -455.50051 0 434200 -455.50051 -455.50051 0.010560386 0.0035223667 0.017607096 0.010551694 -455.50051 0 434300 -455.50051 -455.50051 -3.1400077e-05 0.00072336879 -7.0586506e-05 -0.00074698251 -455.50051 0 434400 -455.50051 -455.50051 6.5617669e-06 7.9362104e-06 4.9827472e-06 6.7663433e-06 -455.50051 0 434500 -455.50051 -455.50051 2.8456089e-09 -2.398349e-08 2.1775077e-09 3.0342809e-08 -455.50051 0 434541 -455.50051 -455.50051 -5.8049166e-09 -1.0537415e-08 -5.768232e-09 -1.1091033e-09 -455.50051 0 Loop time of 8.22658 on 1 procs for 861 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 = -455.500340791 -455.500513515 -455.500513515 Force two-norm initial, final = 0.262388 1.0837e-11 Force max component initial, final = 0.238203 8.63313e-12 Final line search alpha, max atom move = 1 8.63313e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1652 | 7.1652 | 7.1652 | 0.0 | 87.10 Neigh | 0.084787 | 0.084787 | 0.084787 | 0.0 | 1.03 Comm | 0.26348 | 0.26348 | 0.26348 | 0.0 | 3.20 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0016818 | 0.0016818 | 0.0016818 | 0.0 | 0.02 Other | | 0.7111 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434541 -455.49947 -455.49947 70.766842 89.965776 46.167646 76.167103 -455.49947 0 434600 -455.49948 -455.49948 0.36457745 4.8665009 -1.9785268 -1.7942417 -455.49948 0 434700 -455.49948 -455.49948 -0.015597843 0.27283821 -0.15918273 -0.16044901 -455.49948 0 434800 -455.49948 -455.49948 -0.099393162 -0.072632224 -0.13709793 -0.088449335 -455.49948 0 434900 -455.49948 -455.49948 -0.00089734319 0.0021795673 -0.0045019573 -0.00036963958 -455.49948 0 435000 -455.49948 -455.49948 -3.4236032e-06 -1.0605975e-05 -1.2892909e-05 1.3228074e-05 -455.49948 0 435064 -455.49948 -455.49948 1.6684668e-07 1.6997793e-07 1.5129053e-07 1.7927156e-07 -455.49948 0 Loop time of 4.94341 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 = -455.499472671 -455.499483367 -455.499483367 Force two-norm initial, final = 0.105359 2.78231e-10 Force max component initial, final = 0.0737056 1.46874e-10 Final line search alpha, max atom move = 1 1.46874e-10 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4646 | 4.4646 | 4.4646 | 0.0 | 90.31 Neigh | 0.027049 | 0.027049 | 0.027049 | 0.0 | 0.55 Comm | 0.1302 | 0.1302 | 0.1302 | 0.0 | 2.63 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.02 Other | | 0.3204 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435064 -455.52699 -455.52699 -86.598948 154.09998 61.18665 -475.08348 -455.52699 0 435100 -455.52731 -455.52731 22.24361 -25.508269 -67.382819 159.62192 -455.52731 0 435200 -455.5274 -455.5274 -2.7333489 -3.2780062 -0.97326669 -3.9487738 -455.5274 0 435300 -455.52741 -455.52741 -1.7661841 -1.8757509 -1.8854121 -1.5373893 -455.52741 0 435400 -455.52741 -455.52741 -0.25539587 -0.11086787 -0.47597217 -0.17934756 -455.52741 0 435500 -455.52741 -455.52741 -0.34324354 -0.16498113 -0.13232404 -0.73242545 -455.52741 0 435600 -455.52741 -455.52741 -0.00026717931 -0.00073557125 0.00062398574 -0.00068995241 -455.52741 0 435668 -455.52741 -455.52741 -5.2119157e-05 -7.9080129e-05 -4.5196673e-05 -3.2080669e-05 -455.52741 0 Loop time of 5.98753 on 1 procs for 604 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 = -455.526991228 -455.527407848 -455.527407848 Force two-norm initial, final = 0.423447 1.41285e-07 Force max component initial, final = 0.389234 6.47823e-08 Final line search alpha, max atom move = 1 6.47823e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1134 | 5.1134 | 5.1134 | 0.0 | 85.40 Neigh | 0.29944 | 0.29944 | 0.29944 | 0.0 | 5.00 Comm | 0.10911 | 0.10911 | 0.10911 | 0.0 | 1.82 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.02 Other | | 0.4641 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435668 -455.58433 -455.58433 -153.11984 233.5596 -80.089013 -612.83011 -455.58433 0 435700 -455.58516 -455.58516 -58.213332 31.391577 -235.32537 29.293794 -455.58516 0 435800 -455.58529 -455.58529 -18.530315 -0.42363537 -28.255748 -26.911563 -455.58529 0 435900 -455.58529 -455.58529 -0.4804835 0.11371833 -2.604201 1.0490321 -455.58529 0 436000 -455.58529 -455.58529 0.0986037 0.42560863 -0.01984402 -0.10995351 -455.58529 0 436066 -455.58529 -455.58529 -0.0026475025 0.0070944564 -0.0090082639 -0.0060287 -455.58529 0 Loop time of 4.2339 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 = -455.58433264 -455.585292107 -455.585292107 Force two-norm initial, final = 0.56616 1.10165e-05 Force max component initial, final = 0.502048 7.379e-06 Final line search alpha, max atom move = 1 7.379e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4446 | 3.4446 | 3.4446 | 0.0 | 81.36 Neigh | 0.44303 | 0.44303 | 0.44303 | 0.0 | 10.46 Comm | 0.12092 | 0.12092 | 0.12092 | 0.0 | 2.86 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.02 Other | | 0.2244 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436066 -455.66793 -455.66793 -272.21055 335.52232 -109.415 -1042.739 -455.66793 0 436100 -455.66972 -455.66972 84.328383 195.99781 43.316637 13.670698 -455.66972 0 436200 -455.6699 -455.6699 -5.4513349 -4.6369135 -10.238754 -1.4783372 -455.6699 0 436300 -455.6699 -455.6699 0.45626607 -0.23012363 5.3668085 -3.7678866 -455.6699 0 436400 -455.6699 -455.6699 0.4831857 1.4735188 0.40147813 -0.42543981 -455.6699 0 436500 -455.6699 -455.6699 -0.1272828 -0.19813102 -0.057914557 -0.12580283 -455.6699 0 436575 -455.6699 -455.6699 0.056713476 0.016425314 0.091043459 0.062671655 -455.6699 0 Loop time of 5.13707 on 1 procs for 509 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.667928705 -455.669902534 -455.669902534 Force two-norm initial, final = 0.93202 0.000110931 Force max component initial, final = 0.854117 7.45645e-05 Final line search alpha, max atom move = 1 7.45645e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.945 | 3.945 | 3.945 | 0.0 | 76.79 Neigh | 0.37065 | 0.37065 | 0.37065 | 0.0 | 7.22 Comm | 0.16694 | 0.16694 | 0.16694 | 0.0 | 3.25 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.02 Other | | 0.6533 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436575 -455.77395 -455.77395 -221.89639 556.7036 -129.43489 -1092.9579 -455.77395 0 436600 -455.77629 -455.77629 3.2672716 49.827621 18.123381 -58.149187 -455.77629 0 436700 -455.7766 -455.7766 3.2393078 -3.8734097 13.343993 0.24733993 -455.7766 0 436800 -455.7766 -455.7766 1.267131 2.0098282 1.3254738 0.466091 -455.7766 0 436900 -455.7766 -455.7766 0.81568662 1.431985 0.06736486 0.94770997 -455.7766 0 437000 -455.7766 -455.7766 -0.0017212089 0.0008123891 -0.010649751 0.0046737351 -455.7766 0 437100 -455.7766 -455.7766 -4.7931749e-05 -0.00014659426 -0.00010875604 0.00011155505 -455.7766 0 437183 -455.7766 -455.7766 3.8566808e-05 5.7217461e-05 1.8608013e-05 3.9874949e-05 -455.7766 0 Loop time of 6.15846 on 1 procs for 608 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 = -455.773954389 -455.776601441 -455.776601441 Force two-norm initial, final = 1.05068 5.93118e-08 Force max component initial, final = 0.895084 4.68423e-08 Final line search alpha, max atom move = 1 4.68423e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2503 | 5.2503 | 5.2503 | 0.0 | 85.25 Neigh | 0.48633 | 0.48633 | 0.48633 | 0.0 | 7.90 Comm | 0.1198 | 0.1198 | 0.1198 | 0.0 | 1.95 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.00 Modify | 0.0011842 | 0.0011842 | 0.0011842 | 0.0 | 0.02 Other | | 0.3006 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437183 -455.89825 -455.89825 -384.71922 374.31661 -164.31357 -1364.1607 -455.89825 0 437200 -455.90157 -455.90157 32.474614 156.1722 124.68839 -183.43675 -455.90157 0 437300 -455.90215 -455.90215 19.57057 11.387164 42.962679 4.3618676 -455.90215 0 437400 -455.9022 -455.9022 3.6560212 -5.6936816 4.6966591 11.965086 -455.9022 0 437500 -455.90221 -455.90221 0.81964297 -1.7011165 3.0578567 1.1021887 -455.90221 0 437600 -455.90221 -455.90221 0.058739075 -0.099340892 -0.022670251 0.29822837 -455.90221 0 437700 -455.90221 -455.90221 0.0017786084 0.0041558593 0.00052796782 0.00065199806 -455.90221 0 437800 -455.90221 -455.90221 0.0013265524 0.0002962631 0.0022344407 0.0014489534 -455.90221 0 437816 -455.90221 -455.90221 0.0018129694 0.0014906978 0.0016791808 0.0022690297 -455.90221 0 Loop time of 6.55234 on 1 procs for 633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.89824542 -455.902209178 -455.902209178 Force two-norm initial, final = 1.21677 2.6206e-06 Force max component initial, final = 1.11701 1.85805e-06 Final line search alpha, max atom move = 1 1.85805e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0064 | 5.0064 | 5.0064 | 0.0 | 76.41 Neigh | 0.61476 | 0.61476 | 0.61476 | 0.0 | 9.38 Comm | 0.24128 | 0.24128 | 0.24128 | 0.0 | 3.68 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0012231 | 0.0012231 | 0.0012231 | 0.0 | 0.02 Other | | 0.6884 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437816 -456.03658 -456.03658 -347.54179 586.17608 -173.7 -1455.1014 -456.03658 0 437900 -456.04116 -456.04116 -14.297124 -13.465851 -21.093131 -8.3323901 -456.04116 0 438000 -456.0412 -456.0412 -1.3156363 -2.1086902 -3.4657801 1.6275615 -456.0412 0 438100 -456.04121 -456.04121 -0.044297475 0.45230969 -0.054986056 -0.53021606 -456.04121 0 438200 -456.04121 -456.04121 0.031816964 -0.25836107 0.22712411 0.12668785 -456.04121 0 438300 -456.04121 -456.04121 -0.00075623336 -0.001142461 -0.00078644547 -0.00033979358 -456.04121 0 438327 -456.04121 -456.04121 -6.7953276e-05 7.8250117e-05 -0.00010003821 -0.00018207174 -456.04121 0 Loop time of 5.20319 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 = -456.036578632 -456.041206726 -456.041206726 Force two-norm initial, final = 1.34491 2.10384e-07 Force max component initial, final = 1.19116 1.49064e-07 Final line search alpha, max atom move = 1 1.49064e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2546 | 4.2546 | 4.2546 | 0.0 | 81.77 Neigh | 0.38477 | 0.38477 | 0.38477 | 0.0 | 7.39 Comm | 0.18695 | 0.18695 | 0.18695 | 0.0 | 3.59 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.02 Other | | 0.3757 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438327 -456.18059 -456.18059 -388.09579 592.17974 -258.05765 -1498.4095 -456.18059 0 438400 -456.18547 -456.18547 -115.33457 -287.8334 -87.224104 29.053803 -456.18547 0 438500 -456.18562 -456.18562 4.3623951 12.081927 -0.37795595 1.3832143 -456.18562 0 438600 -456.18562 -456.18562 0.85330017 0.54004607 1.3232315 0.696623 -456.18562 0 438700 -456.18562 -456.18562 -0.0010689045 0.0011541926 0.00085080772 -0.0052117139 -456.18562 0 438800 -456.18562 -456.18562 -8.6674614e-06 -8.6632852e-06 -8.5298114e-06 -8.8092877e-06 -456.18562 0 438889 -456.18562 -456.18562 6.6845788e-10 -5.361074e-08 -3.341666e-08 8.9032774e-08 -456.18562 0 Loop time of 5.81775 on 1 procs for 562 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 = -456.1805897 -456.185622829 -456.185622829 Force two-norm initial, final = 1.39044 1.12947e-10 Force max component initial, final = 1.22632 7.28746e-11 Final line search alpha, max atom move = 1 7.28746e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.314 | 4.314 | 4.314 | 0.0 | 74.15 Neigh | 0.47431 | 0.47431 | 0.47431 | 0.0 | 8.15 Comm | 0.31761 | 0.31761 | 0.31761 | 0.0 | 5.46 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.021547 | 0.021547 | 0.021547 | 0.0 | 0.37 Other | | 0.6901 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 94 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438889 -456.3211 -456.3211 -378.49796 552.02457 -252.39078 -1435.1277 -456.3211 0 438900 -456.32476 -456.32476 12.296362 -203.98874 176.1384 64.739424 -456.32476 0 439000 -456.32577 -456.32577 3.4906115 5.8200086 -2.6934505 7.3452764 -456.32577 0 439100 -456.32582 -456.32582 0.31677815 0.49021654 0.26480828 0.19530962 -456.32582 0 439200 -456.32582 -456.32582 -0.021327548 -0.037233802 -0.0088811225 -0.017867719 -456.32582 0 439259 -456.32582 -456.32582 -0.00024487195 0.0026176289 0.0024405904 -0.0057928351 -456.32582 0 Loop time of 3.81359 on 1 procs for 370 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 = -456.321102917 -456.325823805 -456.325823805 Force two-norm initial, final = 1.32857 1.68172e-05 Force max component initial, final = 1.17423 4.74032e-06 Final line search alpha, max atom move = 1 4.74032e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0007 | 3.0007 | 3.0007 | 0.0 | 78.68 Neigh | 0.4339 | 0.4339 | 0.4339 | 0.0 | 11.38 Comm | 0.1341 | 0.1341 | 0.1341 | 0.0 | 3.52 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.02 Other | | 0.244 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439259 -456.44522 -456.44522 -184.03806 591.32849 -47.131957 -1096.3107 -456.44522 0 439300 -456.44821 -456.44821 -21.62738 1.7494847 -108.72456 42.092936 -456.44821 0 439400 -456.44841 -456.44841 -14.918154 -13.170667 -9.2744478 -22.309348 -456.44841 0 439500 -456.44841 -456.44841 -0.25755746 -3.5524642 -1.3771687 4.1569605 -456.44841 0 439600 -456.44841 -456.44841 -0.032675597 0.42859696 -1.1086742 0.58205048 -456.44841 0 439700 -456.44841 -456.44841 -0.0019895105 -0.00033540058 0.040830109 -0.04646324 -456.44841 0 439800 -456.44841 -456.44841 0.027201783 0.040854506 0.020409394 0.020341449 -456.44841 0 439805 -456.44841 -456.44841 0.015806553 -0.08105076 0.11476955 0.013700871 -456.44841 0 Loop time of 5.48765 on 1 procs for 546 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.445219516 -456.44841278 -456.44841278 Force two-norm initial, final = 1.06792 0.000118623 Force max component initial, final = 0.89679 9.38782e-05 Final line search alpha, max atom move = 1 9.38782e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3043 | 4.3043 | 4.3043 | 0.0 | 78.44 Neigh | 0.31008 | 0.31008 | 0.31008 | 0.0 | 5.65 Comm | 0.23718 | 0.23718 | 0.23718 | 0.0 | 4.32 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.02155 | 0.02155 | 0.02155 | 0.0 | 0.39 Other | | 0.6143 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439805 -456.54005 -456.54005 -92.851778 517.24651 11.035225 -806.83707 -456.54005 0 439900 -456.54193 -456.54193 6.9568655 22.641954 -25.472458 23.701101 -456.54193 0 440000 -456.54197 -456.54197 -4.0475278 -2.2287909 -2.0425673 -7.8712251 -456.54197 0 440100 -456.54197 -456.54197 -5.5274507 -3.7193641 -8.8076023 -4.0553855 -456.54197 0 440200 -456.54197 -456.54197 0.0016468907 0.5493849 -0.012903067 -0.53154116 -456.54197 0 440300 -456.54197 -456.54197 -0.0065639569 0.033739048 0.10821019 -0.16164111 -456.54197 0 440400 -456.54197 -456.54197 0.081053606 0.013780392 0.22807244 0.0013079804 -456.54197 0 440500 -456.54197 -456.54197 0.0035271895 0.00095151452 0.0041188898 0.0055111642 -456.54197 0 440514 -456.54197 -456.54197 1.5611362e-05 -5.4622099e-05 -0.00074356393 0.00084502012 -456.54197 0 Loop time of 7.19143 on 1 procs for 709 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 = -456.540050448 -456.541969382 -456.541969382 Force two-norm initial, final = 0.82011 1.16695e-06 Force max component initial, final = 0.659916 6.91246e-07 Final line search alpha, max atom move = 1 6.91246e-07 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9496 | 5.9496 | 5.9496 | 0.0 | 82.73 Neigh | 0.50045 | 0.50045 | 0.50045 | 0.0 | 6.96 Comm | 0.14246 | 0.14246 | 0.14246 | 0.0 | 1.98 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.0014279 | 0.0014279 | 0.0014279 | 0.0 | 0.02 Other | | 0.5973 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440514 -456.59809 -456.59809 -21.228829 430.04479 48.205117 -541.9364 -456.59809 0 440600 -456.59885 -456.59885 -12.725463 -31.656839 4.1778074 -10.697357 -456.59885 0 440700 -456.59885 -456.59885 5.5675668 7.5480446 3.7323939 5.422262 -456.59885 0 440800 -456.59886 -456.59886 -2.2024187 -2.2122116 -1.493772 -2.9012724 -456.59886 0 440900 -456.59886 -456.59886 1.827451 1.8953616 0.76640783 2.8205837 -456.59886 0 441000 -456.59886 -456.59886 -0.74631321 -1.068421 -1.117596 -0.052922675 -456.59886 0 441100 -456.59886 -456.59886 -0.70050113 -1.0855767 -1.0822808 0.066354045 -456.59886 0 441200 -456.59886 -456.59886 -0.38650484 -0.61108808 -0.65154061 0.10311417 -456.59886 0 441300 -456.59886 -456.59886 -0.011493849 -0.026490281 -0.0046195118 -0.0033717536 -456.59886 0 441400 -456.59886 -456.59886 -0.0021419639 0.012730484 -0.029832027 0.010675651 -456.59886 0 441500 -456.59886 -456.59886 2.8540383e-05 -5.0724398e-05 6.1626516e-05 7.471903e-05 -456.59886 0 441600 -456.59886 -456.59886 2.1799218e-07 -4.5542459e-06 -4.5555856e-06 9.7638081e-06 -456.59886 0 441660 -456.59886 -456.59886 -3.4294746e-09 -1.1022594e-08 -1.1635552e-08 1.2369722e-08 -456.59886 0 Loop time of 11.0666 on 1 procs for 1146 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.59808739 -456.598856365 -456.598856365 Force two-norm initial, final = 0.585479 8.94095e-11 Force max component initial, final = 0.443208 1.7726e-11 Final line search alpha, max atom move = 1 1.7726e-11 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.191 | 9.191 | 9.191 | 0.0 | 83.05 Neigh | 0.28647 | 0.28647 | 0.28647 | 0.0 | 2.59 Comm | 0.43607 | 0.43607 | 0.43607 | 0.0 | 3.94 Output | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.00 Modify | 0.0022924 | 0.0022924 | 0.0022924 | 0.0 | 0.02 Other | | 1.15 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441660 -456.61133 -456.61133 35.820337 143.82457 0.21160808 -36.575172 -456.61133 0 441700 -456.61154 -456.61154 -11.496644 2.7313342 -62.871938 25.650672 -456.61154 0 441800 -456.61159 -456.61159 9.8742996 18.304182 20.179759 -8.8610428 -456.61159 0 441900 -456.6116 -456.6116 0.34755549 -0.16852319 0.68652785 0.5246618 -456.6116 0 442000 -456.6116 -456.6116 0.065783236 0.14746801 0.02014833 0.029733374 -456.6116 0 442100 -456.6116 -456.6116 0.0011704764 0.0005906138 0.0012661374 0.001654678 -456.6116 0 442200 -456.6116 -456.6116 1.6504604e-06 -1.6014737e-05 8.747314e-06 1.2218805e-05 -456.6116 0 442300 -456.6116 -456.6116 1.1092162e-08 3.0373175e-08 -3.5895931e-09 6.4929022e-09 -456.6116 0 442353 -456.6116 -456.6116 -1.5031017e-08 -1.9160506e-08 -6.6561419e-09 -1.9276402e-08 -456.6116 0 Loop time of 7.00342 on 1 procs for 693 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 = -456.611334362 -456.611600135 -456.611600135 Force two-norm initial, final = 0.133263 2.47837e-11 Force max component initial, final = 0.117619 1.57647e-11 Final line search alpha, max atom move = 1 1.57647e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4586 | 5.4586 | 5.4586 | 0.0 | 77.94 Neigh | 0.54038 | 0.54038 | 0.54038 | 0.0 | 7.72 Comm | 0.27601 | 0.27601 | 0.27601 | 0.0 | 3.94 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.042173 | 0.042173 | 0.042173 | 0.0 | 0.60 Other | | 0.686 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 102 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442353 -456.57783 -456.57783 3.9922058 -261.71874 21.933999 251.76136 -456.57783 0 442400 -456.57818 -456.57818 -20.134273 -22.662479 -27.689848 -10.050491 -456.57818 0 442500 -456.57821 -456.57821 3.4587235 1.1538804 6.6856778 2.5366123 -456.57821 0 442600 -456.57821 -456.57821 -2.9816878 -2.3339828 -1.7589842 -4.8520963 -456.57821 0 442700 -456.57821 -456.57821 0.27811775 0.2738439 0.24949226 0.31101709 -456.57821 0 442800 -456.57821 -456.57821 -0.070348283 -0.18661455 0.0090297387 -0.033460038 -456.57821 0 442900 -456.57821 -456.57821 -0.001053816 -0.0011671805 -0.0011030617 -0.00089120571 -456.57821 0 443000 -456.57821 -456.57821 -0.00015626256 8.5098603e-05 -0.0002292133 -0.00032467298 -456.57821 0 443100 -456.57821 -456.57821 9.0354677e-08 -3.2366146e-07 -1.4258239e-07 7.3730789e-07 -456.57821 0 443134 -456.57821 -456.57821 9.0387568e-08 9.1826369e-08 1.1130682e-07 6.802951e-08 -456.57821 0 Loop time of 7.57193 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.577832114 -456.578211813 -456.578211813 Force two-norm initial, final = 0.311395 1.38021e-10 Force max component initial, final = 0.214036 9.10303e-11 Final line search alpha, max atom move = 1 9.10303e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4614 | 6.4614 | 6.4614 | 0.0 | 85.33 Neigh | 0.18708 | 0.18708 | 0.18708 | 0.0 | 2.47 Comm | 0.32959 | 0.32959 | 0.32959 | 0.0 | 4.35 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.0015697 | 0.0015697 | 0.0015697 | 0.0 | 0.02 Other | | 0.592 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443134 -456.50356 -456.50356 85.853562 -483.09138 31.084361 709.56771 -456.50356 0 443200 -456.50487 -456.50487 -17.52461 -28.474488 -18.469002 -5.6303416 -456.50487 0 443300 -456.50493 -456.50493 6.9546113 16.879946 -8.1980706 12.181958 -456.50493 0 443400 -456.50497 -456.50497 -2.456527 -2.4781506 -4.1237631 -0.76766733 -456.50497 0 443500 -456.50497 -456.50497 -0.31409531 -0.18295321 -0.28424308 -0.47508964 -456.50497 0 443600 -456.50497 -456.50497 0.090102907 0.55129046 -0.0077150907 -0.27326665 -456.50497 0 443700 -456.50497 -456.50497 0.00092329757 0.086067565 0.046696339 -0.12999401 -456.50497 0 443800 -456.50497 -456.50497 -0.034232545 -0.087983505 0.071601977 -0.086316108 -456.50497 0 443900 -456.50497 -456.50497 -0.00180576 -0.040555253 0.039119021 -0.0039810484 -456.50497 0 444000 -456.50497 -456.50497 -4.0046848e-05 -0.00035126414 -7.1973519e-06 0.00023832095 -456.50497 0 444004 -456.50497 -456.50497 -6.1295104e-06 -6.9514858e-05 -1.6123102e-05 6.7249428e-05 -456.50497 0 Loop time of 8.76291 on 1 procs for 870 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 = -456.503561473 -456.504972682 -456.504972682 Force two-norm initial, final = 0.731593 8.26394e-08 Force max component initial, final = 0.580324 5.68715e-08 Final line search alpha, max atom move = 1 5.68715e-08 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3715 | 7.3715 | 7.3715 | 0.0 | 84.12 Neigh | 0.53208 | 0.53208 | 0.53208 | 0.0 | 6.07 Comm | 0.22926 | 0.22926 | 0.22926 | 0.0 | 2.62 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.00 Modify | 0.0017385 | 0.0017385 | 0.0017385 | 0.0 | 0.02 Other | | 0.628 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444004 -456.39793 -456.39793 278.39396 -460.83429 161.41458 1134.6016 -456.39793 0 444100 -456.40102 -456.40102 17.982146 15.657915 25.12587 13.162653 -456.40102 0 444200 -456.40112 -456.40112 -5.5599634 0.40645515 -3.3045493 -13.781796 -456.40112 0 444300 -456.40113 -456.40113 -3.6210384 -2.9129923 -7.8683669 -0.081755884 -456.40113 0 444400 -456.40113 -456.40113 -0.030097122 0.11168587 -0.04093792 -0.16103932 -456.40113 0 444500 -456.40113 -456.40113 0.0092448463 0.012682525 0.012475927 0.0025760877 -456.40113 0 444600 -456.40113 -456.40113 0.00097225579 0.00073190411 0.0012427668 0.00094209641 -456.40113 0 444700 -456.40113 -456.40113 2.8909857e-07 -6.1013202e-06 -9.119246e-08 7.0598084e-06 -456.40113 0 444800 -456.40113 -456.40113 -1.2061905e-07 1.9949704e-07 -6.2542155e-07 6.4067347e-08 -456.40113 0 444900 -456.40113 -456.40113 5.6993752e-09 1.6335458e-08 -7.5132279e-09 8.2758959e-09 -456.40113 0 444905 -456.40113 -456.40113 3.6820164e-09 3.8901097e-08 1.3786387e-10 -2.7992911e-08 -456.40113 0 Loop time of 8.85487 on 1 procs for 901 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 = -456.39792599 -456.401128288 -456.401128288 Force two-norm initial, final = 1.05414 4.14751e-11 Force max component initial, final = 0.928042 3.18334e-11 Final line search alpha, max atom move = 1 3.18334e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.16 | 7.16 | 7.16 | 0.0 | 80.86 Neigh | 0.38459 | 0.38459 | 0.38459 | 0.0 | 4.34 Comm | 0.33861 | 0.33861 | 0.33861 | 0.0 | 3.82 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.042633 | 0.042633 | 0.042633 | 0.0 | 0.48 Other | | 0.9287 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 84 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444905 -456.27222 -456.27222 293.98899 -605.99194 196.31943 1291.6395 -456.27222 0 445000 -456.2761 -456.2761 -2.4158251 0.058524756 -4.1859054 -3.1200946 -456.2761 0 445100 -456.27611 -456.27611 0.70528116 -1.5948521 2.4856369 1.2250587 -456.27611 0 445200 -456.27611 -456.27611 -0.092188886 -0.082743727 -0.081502604 -0.11232033 -456.27611 0 445300 -456.27611 -456.27611 0.00042694748 0.00094232177 -0.0010014277 0.0013399484 -456.27611 0 445400 -456.27611 -456.27611 1.9327109e-07 -2.4858521e-06 2.1659531e-06 8.9971226e-07 -456.27611 0 445446 -456.27611 -456.27611 -2.8884194e-07 -7.0525848e-07 -4.7722668e-08 -1.1354466e-07 -456.27611 0 Loop time of 5.34816 on 1 procs for 541 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 = -456.2722243 -456.276108552 -456.276108552 Force two-norm initial, final = 1.23115 5.97531e-10 Force max component initial, final = 1.05672 5.77244e-10 Final line search alpha, max atom move = 1 5.77244e-10 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3644 | 4.3644 | 4.3644 | 0.0 | 81.61 Neigh | 0.22753 | 0.22753 | 0.22753 | 0.0 | 4.25 Comm | 0.23228 | 0.23228 | 0.23228 | 0.0 | 4.34 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.02 Other | | 0.5227 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445446 -456.19462 -456.19462 172.14849 -8.4588906 -282.27916 807.18354 -456.19462 0 445500 -456.19602 -456.19602 26.223706 6.8277646 47.021954 24.821399 -456.19602 0 445600 -456.19606 -456.19606 -1.0052604 -0.99724192 -0.92435081 -1.0941884 -456.19606 0 445700 -456.19606 -456.19606 0.28772993 0.5044841 0.37279456 -0.014088884 -456.19606 0 445800 -456.19606 -456.19606 -2.2508504e-05 -6.3195305e-05 9.643044e-05 -0.00010076065 -456.19606 0 445843 -456.19606 -456.19606 -0.00023952371 -0.00017820478 -0.00026384135 -0.00027652499 -456.19606 0 Loop time of 4.00876 on 1 procs for 397 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 = -456.194617987 -456.196063112 -456.196063112 Force two-norm initial, final = 0.732544 1.05216e-06 Force max component initial, final = 0.660498 2.30742e-07 Final line search alpha, max atom move = 1 2.30742e-07 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3136 | 3.3136 | 3.3136 | 0.0 | 82.66 Neigh | 0.2579 | 0.2579 | 0.2579 | 0.0 | 6.43 Comm | 0.20391 | 0.20391 | 0.20391 | 0.0 | 5.09 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.02 Other | | 0.2324 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445843 -456.04571 -456.04571 342.53027 -648.55199 145.87297 1530.2698 -456.04571 0 445900 -456.05075 -456.05075 11.948443 -18.909979 34.480438 20.27487 -456.05075 0 446000 -456.05087 -456.05087 -0.8779329 0.98938303 -4.202362 0.57918025 -456.05087 0 446100 -456.05088 -456.05088 1.8746904 1.8192474 3.7565935 0.048230282 -456.05088 0 446200 -456.05088 -456.05088 0.010926828 -0.16500403 0.20671343 -0.0089289164 -456.05088 0 446255 -456.05088 -456.05088 -0.00096780088 -0.0016958078 0.00016924797 -0.0013768428 -456.05088 0 Loop time of 4.18077 on 1 procs for 412 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 = -456.045710794 -456.050875935 -456.050875935 Force two-norm initial, final = 1.42728 5.23327e-06 Force max component initial, final = 1.25232 1.38845e-06 Final line search alpha, max atom move = 1 1.38845e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3912 | 3.3912 | 3.3912 | 0.0 | 81.11 Neigh | 0.3527 | 0.3527 | 0.3527 | 0.0 | 8.44 Comm | 0.16096 | 0.16096 | 0.16096 | 0.0 | 3.85 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.02 Other | | 0.275 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446255 -455.90305 -455.90305 309.7678 -721.82826 144.07082 1507.0608 -455.90305 0 446300 -455.90764 -455.90764 23.687273 55.682109 -164.85361 180.23332 -455.90764 0 446400 -455.90794 -455.90794 0.57848307 0.25604249 1.4769011 0.0025056087 -455.90794 0 446500 -455.90794 -455.90794 -0.98260517 -1.2696291 -0.35089376 -1.3272926 -455.90794 0 446600 -455.90794 -455.90794 -0.28472466 -0.62364072 0.17089752 -0.40143077 -455.90794 0 446700 -455.90794 -455.90794 0.029154382 0.0050509269 0.035273522 0.047138697 -455.90794 0 446800 -455.90794 -455.90794 0.0055487218 0.0017998287 -0.004816827 0.019663164 -455.90794 0 446900 -455.90794 -455.90794 9.5275877e-05 -0.00024714819 0.00025748274 0.00027549309 -455.90794 0 447000 -455.90794 -455.90794 5.7990441e-07 1.5171309e-06 1.1611693e-08 2.1097067e-07 -455.90794 0 447100 -455.90794 -455.90794 -1.6841395e-08 -1.9053125e-08 -1.4013748e-08 -1.7457312e-08 -455.90794 0 447200 -455.90794 -455.90794 -3.3031139e-09 -7.7586386e-09 -8.8091886e-09 6.6584856e-09 -455.90794 0 447212 -455.90794 -455.90794 8.5952947e-10 5.5990376e-09 -1.92041e-09 -1.1000391e-09 -455.90794 0 Loop time of 9.29247 on 1 procs for 957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.90305083 -455.907941554 -455.907941554 Force two-norm initial, final = 1.43136 7.17211e-12 Force max component initial, final = 1.2336 4.5852e-12 Final line search alpha, max atom move = 1 4.5852e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1212 | 8.1212 | 8.1212 | 0.0 | 87.40 Neigh | 0.29068 | 0.29068 | 0.29068 | 0.0 | 3.13 Comm | 0.29533 | 0.29533 | 0.29533 | 0.0 | 3.18 Output | 0.02084 | 0.02084 | 0.02084 | 0.0 | 0.22 Modify | 0.001941 | 0.001941 | 0.001941 | 0.0 | 0.02 Other | | 0.5625 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 64 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447212 -455.77128 -455.77128 321.67684 -589.75521 140.22936 1414.5564 -455.77128 0 447300 -455.77543 -455.77543 -4.2450872 1.1373196 1.5247631 -15.397344 -455.77543 0 447400 -455.77547 -455.77547 2.2373758 0.66577757 7.2222856 -1.1759357 -455.77547 0 447500 -455.77547 -455.77547 -0.21119166 -0.26180887 0.15515049 -0.5269166 -455.77547 0 447600 -455.77547 -455.77547 -0.090911243 -0.10555486 -0.068091803 -0.099087065 -455.77547 0 447700 -455.77547 -455.77547 0.00030401246 -0.00028185494 0.0016926024 -0.00049871007 -455.77547 0 447771 -455.77547 -455.77547 0.00072911423 0.00036505995 0.0012722847 0.00054999807 -455.77547 0 Loop time of 5.59396 on 1 procs for 559 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 = -455.771278175 -455.775474189 -455.775474189 Force two-norm initial, final = 1.31493 1.34946e-06 Force max component initial, final = 1.15812 1.04177e-06 Final line search alpha, max atom move = 1 1.04177e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8313 | 4.8313 | 4.8313 | 0.0 | 86.37 Neigh | 0.35234 | 0.35234 | 0.35234 | 0.0 | 6.30 Comm | 0.15242 | 0.15242 | 0.15242 | 0.0 | 2.72 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.02 Other | | 0.2567 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24984 ave 24984 max 24984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24984 Ave neighs/atom = 215.379 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447771 -455.65762 -455.65762 283.8304 -512.59259 126.61816 1237.4656 -455.65762 0 447800 -455.66052 -455.66052 -175.54586 -118.89565 -164.46456 -243.27737 -455.66052 0 447900 -455.66077 -455.66077 -2.3314819 -0.28381842 -1.9374746 -4.7731526 -455.66077 0 448000 -455.66078 -455.66078 3.8257156 7.8673899 1.449024 2.1607329 -455.66078 0 448100 -455.66078 -455.66078 0.11413181 0.1165104 0.10297166 0.12291336 -455.66078 0 448200 -455.66078 -455.66078 -0.0021362493 -0.012995026 0.017434708 -0.01084843 -455.66078 0 448300 -455.66078 -455.66078 -2.9141774e-05 0.00023110856 5.6364492e-05 -0.00037489838 -455.66078 0 448400 -455.66078 -455.66078 -2.9635528e-07 -1.1634398e-06 8.7805097e-07 -6.0367705e-07 -455.66078 0 448436 -455.66078 -455.66078 3.1042691e-08 9.4983643e-08 1.4960714e-08 -1.6816284e-08 -455.66078 0 Loop time of 6.5593 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 = -455.657616325 -455.660776528 -455.660776528 Force two-norm initial, final = 1.14898 9.67584e-11 Force max component initial, final = 1.01335 7.78093e-11 Final line search alpha, max atom move = 1 7.78093e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3727 | 5.3727 | 5.3727 | 0.0 | 81.91 Neigh | 0.29414 | 0.29414 | 0.29414 | 0.0 | 4.48 Comm | 0.33271 | 0.33271 | 0.33271 | 0.0 | 5.07 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.021607 | 0.021607 | 0.021607 | 0.0 | 0.33 Other | | 0.5379 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448436 -455.56504 -455.56504 208.00211 -479.7381 106.01384 997.73058 -455.56504 0 448500 -455.56704 -455.56704 3.2176281 3.1864327 3.3035962 3.1628553 -455.56704 0 448600 -455.56707 -455.56707 -0.18013611 -1.8590563 1.8095246 -0.49087663 -455.56707 0 448700 -455.56707 -455.56707 -0.24840306 -0.45405099 -0.58186307 0.29070488 -455.56707 0 448800 -455.56707 -455.56707 -0.0017732873 -0.001159549 0.026918505 -0.031078818 -455.56707 0 448804 -455.56707 -455.56707 -0.00026601638 -0.00022369065 8.7137475e-05 -0.00066149596 -455.56707 0 Loop time of 3.70241 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 = -455.565036327 -455.56706959 -455.56706959 Force two-norm initial, final = 0.947352 9.97392e-06 Force max component initial, final = 0.817193 2.38034e-06 Final line search alpha, max atom move = 1 2.38034e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9968 | 2.9968 | 2.9968 | 0.0 | 80.94 Neigh | 0.27031 | 0.27031 | 0.27031 | 0.0 | 7.30 Comm | 0.15751 | 0.15751 | 0.15751 | 0.0 | 4.25 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.02 Other | | 0.2769 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24975 Ave neighs/atom = 215.302 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448804 -455.49642 -455.49642 187.98772 -304.91655 126.02192 742.85779 -455.49642 0 448900 -455.49753 -455.49753 7.7164336 8.7701407 5.5015925 8.8775677 -455.49753 0 449000 -455.49753 -455.49753 -1.1090574 -4.197907 -0.22365901 1.0943938 -455.49753 0 449100 -455.49753 -455.49753 -0.94633446 -0.051235268 -1.5788389 -1.2089291 -455.49753 0 449200 -455.49753 -455.49753 -0.0053061561 -0.070019426 0.012868314 0.041232643 -455.49753 0 449300 -455.49753 -455.49753 0.011206062 0.011548583 0.020232335 0.0018372683 -455.49753 0 449400 -455.49753 -455.49753 -3.5310512e-06 -4.6645376e-08 -1.1349752e-05 8.0324349e-07 -455.49753 0 449500 -455.49753 -455.49753 4.3679237e-08 1.2015212e-07 -5.1685886e-09 1.6054183e-08 -455.49753 0 449568 -455.49753 -455.49753 1.421261e-08 6.1947346e-09 -1.9284043e-09 3.83715e-08 -455.49753 0 Loop time of 7.51924 on 1 procs for 764 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 = -455.496421884 -455.497533102 -455.497533102 Force two-norm initial, final = 0.692857 3.74047e-11 Force max component initial, final = 0.608529 3.14319e-11 Final line search alpha, max atom move = 1 3.14319e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5829 | 6.5829 | 6.5829 | 0.0 | 87.55 Neigh | 0.21708 | 0.21708 | 0.21708 | 0.0 | 2.89 Comm | 0.21604 | 0.21604 | 0.21604 | 0.0 | 2.87 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.0015178 | 0.0015178 | 0.0015178 | 0.0 | 0.02 Other | | 0.5014 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24975 Ave neighs/atom = 215.302 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449568 -455.45467 -455.45467 128.70737 -160.55316 94.314316 452.36095 -455.45467 0 449600 -455.45506 -455.45506 -32.182739 -16.396501 -16.920383 -63.231332 -455.45506 0 449700 -455.45509 -455.45509 -0.070837311 -0.011278355 -0.098106436 -0.10312714 -455.45509 0 449800 -455.45509 -455.45509 -0.09844851 -0.25567578 0.037328997 -0.076998749 -455.45509 0 449900 -455.45509 -455.45509 -0.00068407104 0.0016721546 0.0012270295 -0.0049513972 -455.45509 0 450000 -455.45509 -455.45509 -5.1102545e-08 1.4882316e-06 -3.0545024e-07 -1.336089e-06 -455.45509 0 450007 -455.45509 -455.45509 3.2517259e-07 2.9883175e-07 5.1076982e-07 1.6591619e-07 -455.45509 0 Loop time of 4.26983 on 1 procs for 439 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 = -455.45467392 -455.455089572 -455.455089572 Force two-norm initial, final = 0.417258 7.25772e-10 Force max component initial, final = 0.37061 4.18483e-10 Final line search alpha, max atom move = 1 4.18483e-10 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6214 | 3.6214 | 3.6214 | 0.0 | 84.81 Neigh | 0.11753 | 0.11753 | 0.11753 | 0.0 | 2.75 Comm | 0.086421 | 0.086421 | 0.086421 | 0.0 | 2.02 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.021292 | 0.021292 | 0.021292 | 0.0 | 0.50 Other | | 0.423 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24983 ave 24983 max 24983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24983 Ave neighs/atom = 215.371 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450007 -455.44033 -455.44033 5.5342035 -58.83726 -54.116882 129.55675 -455.44033 0 450100 -455.44037 -455.44037 2.8608356 2.4826547 2.9070208 3.1928314 -455.44037 0 450200 -455.44037 -455.44037 1.4185299 1.913819 2.6380064 -0.29623556 -455.44037 0 450300 -455.44037 -455.44037 -0.23853336 -0.6583367 -0.39393104 0.33666767 -455.44037 0 450400 -455.44037 -455.44037 -0.017306773 -0.23900635 0.5061294 -0.31904337 -455.44037 0 450500 -455.44037 -455.44037 0.0048396903 -0.025349579 0.013452829 0.026415821 -455.44037 0 450600 -455.44037 -455.44037 -0.0031632928 -0.0034143043 -0.025954086 0.019878511 -455.44037 0 450700 -455.44037 -455.44037 -0.009073389 -0.016340562 -0.0073489324 -0.0035306725 -455.44037 0 450800 -455.44037 -455.44037 9.5195632e-08 -4.9191653e-07 -4.4932723e-08 8.2243615e-07 -455.44037 0 450900 -455.44037 -455.44037 3.5671918e-08 -3.0892519e-08 3.0406926e-08 1.0750135e-07 -455.44037 0 451000 -455.44037 -455.44037 1.5134872e-09 -1.315684e-09 5.3171899e-09 5.3895581e-10 -455.44037 0 451020 -455.44037 -455.44037 -4.7738397e-10 4.3235238e-10 3.1722066e-09 -5.0367109e-09 -455.44037 0 Loop time of 9.56033 on 1 procs for 1013 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 = -455.440331275 -455.440370137 -455.440370137 Force two-norm initial, final = 0.129338 5.49156e-12 Force max component initial, final = 0.106153 4.12673e-12 Final line search alpha, max atom move = 1 4.12673e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8351 | 7.8351 | 7.8351 | 0.0 | 81.95 Neigh | 0.045116 | 0.045116 | 0.045116 | 0.0 | 0.47 Comm | 0.31493 | 0.31493 | 0.31493 | 0.0 | 3.29 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.00 Modify | 0.0019853 | 0.0019853 | 0.0019853 | 0.0 | 0.02 Other | | 1.363 | | | 14.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451020 -455.45487 -455.45487 67.325855 175.77517 98.059217 -71.856817 -455.45487 0 451100 -455.45491 -455.45491 -0.6454827 -1.4239466 -0.017356162 -0.49514532 -455.45491 0 451200 -455.45491 -455.45491 -0.21309533 -0.080965143 -0.51033516 -0.047985686 -455.45491 0 451300 -455.45491 -455.45491 -0.037274491 -0.008330007 -0.051211029 -0.052282436 -455.45491 0 451400 -455.45491 -455.45491 -0.00074560852 -0.00076962789 -0.0007157681 -0.00075142958 -455.45491 0 451500 -455.45491 -455.45491 7.9693139e-08 -1.0786025e-06 2.463015e-06 -1.145333e-06 -455.45491 0 451600 -455.45491 -455.45491 -1.0442328e-09 -3.2040273e-10 1.1129115e-09 -3.9252071e-09 -455.45491 0 451653 -455.45491 -455.45491 -2.9070355e-09 -4.7764481e-09 -2.6147353e-09 -1.3299233e-09 -455.45491 0 Loop time of 5.97489 on 1 procs for 633 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 = -455.454868678 -455.454913033 -455.454913033 Force two-norm initial, final = 0.180824 5.0884e-12 Force max component initial, final = 0.144023 3.91358e-12 Final line search alpha, max atom move = 1 3.91358e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2559 | 5.2559 | 5.2559 | 0.0 | 87.97 Neigh | 0.049173 | 0.049173 | 0.049173 | 0.0 | 0.82 Comm | 0.29874 | 0.29874 | 0.29874 | 0.0 | 5.00 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0012372 | 0.0012372 | 0.0012372 | 0.0 | 0.02 Other | | 0.3696 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451653 -455.49759 -455.49759 -183.94271 220.41904 -97.776001 -674.47116 -455.49759 0 451700 -455.49835 -455.49835 12.523729 32.218688 -4.8403067 10.192805 -455.49835 0 451800 -455.49846 -455.49846 10.887266 22.793359 1.6813432 8.1870964 -455.49846 0 451900 -455.49848 -455.49848 -1.4492432 -1.8791256 8.4917018 -10.960306 -455.49848 0 452000 -455.49848 -455.49848 -0.74115151 -0.042271444 -2.9068774 0.72569431 -455.49848 0 452100 -455.49848 -455.49848 -0.068976121 -0.061457457 -0.18230489 0.036833982 -455.49848 0 452200 -455.49848 -455.49848 0.13349124 0.031786995 0.21684009 0.15184663 -455.49848 0 452300 -455.49848 -455.49848 -0.00062511152 -0.012774818 -0.012735823 0.023635307 -455.49848 0 452400 -455.49848 -455.49848 0.00028238479 -0.00096321822 0.0012440628 0.00056630977 -455.49848 0 452500 -455.49848 -455.49848 -5.9039714e-06 -6.133741e-06 -5.1043313e-06 -6.4738418e-06 -455.49848 0 452557 -455.49848 -455.49848 2.8982704e-07 8.7776258e-07 1.3093646e-06 -1.3176461e-06 -455.49848 0 Loop time of 9.19424 on 1 procs for 904 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 = -455.497593757 -455.498483246 -455.498483246 Force two-norm initial, final = 0.603136 1.69138e-09 Force max component initial, final = 0.552651 1.07967e-09 Final line search alpha, max atom move = 1 1.07967e-09 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0917 | 7.0917 | 7.0917 | 0.0 | 77.13 Neigh | 0.64708 | 0.64708 | 0.64708 | 0.0 | 7.04 Comm | 0.48414 | 0.48414 | 0.48414 | 0.0 | 5.27 Output | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.00 Modify | 0.0017898 | 0.0017898 | 0.0017898 | 0.0 | 0.02 Other | | 0.9692 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 136 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452557 -455.56935 -455.56935 -215.23813 370.79346 -83.95464 -932.55321 -455.56935 0 452600 -455.5707 -455.5707 -47.854202 -57.425629 -150.41921 64.282233 -455.5707 0 452700 -455.57087 -455.57087 -0.024559941 18.863738 1.0867975 -20.024216 -455.57087 0 452800 -455.57088 -455.57088 3.0535792 7.1874495 4.6810846 -2.7077965 -455.57088 0 452900 -455.57088 -455.57088 -1.2311797 -1.6295228 -1.1592344 -0.90478195 -455.57088 0 453000 -455.57088 -455.57088 -0.15644907 -0.34232821 -0.36189293 0.23487393 -455.57088 0 453100 -455.57088 -455.57088 0.0021108941 0.0045466599 0.0043182266 -0.0025322041 -455.57088 0 453200 -455.57088 -455.57088 -0.0089575651 -0.015727261 -0.013309149 0.0021637149 -455.57088 0 453300 -455.57088 -455.57088 -1.0878811e-07 1.0387416e-05 2.8321526e-07 -1.0996996e-05 -455.57088 0 453400 -455.57088 -455.57088 6.8890399e-08 5.0664903e-08 6.8286829e-08 8.7719465e-08 -455.57088 0 453496 -455.57088 -455.57088 3.6198709e-09 9.1709034e-09 -5.2078799e-09 6.8965892e-09 -455.57088 0 Loop time of 9.37381 on 1 procs for 939 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 = -455.569353975 -455.570879056 -455.570879056 Force two-norm initial, final = 0.850768 1.42325e-11 Force max component initial, final = 0.763997 7.5111e-12 Final line search alpha, max atom move = 1 7.5111e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5432 | 7.5432 | 7.5432 | 0.0 | 80.47 Neigh | 0.53524 | 0.53524 | 0.53524 | 0.0 | 5.71 Comm | 0.33402 | 0.33402 | 0.33402 | 0.0 | 3.56 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0018916 | 0.0018916 | 0.0018916 | 0.0 | 0.02 Other | | 0.9591 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453496 -455.66655 -455.66655 -268.9135 390.65365 -105.29955 -1092.0946 -455.66655 0 453500 -455.66802 -455.66802 396.03315 672.89881 517.8312 -2.6305596 -455.66802 0 453600 -455.66892 -455.66892 39.507503 30.647677 16.946937 70.927894 -455.66892 0 453700 -455.66895 -455.66895 -0.03561352 -1.2519752 1.4284959 -0.28336128 -455.66895 0 453800 -455.66895 -455.66895 0.9115667 1.3688442 1.180408 0.18544786 -455.66895 0 453900 -455.66895 -455.66895 -0.23265882 -0.21296585 -0.14814161 -0.33686901 -455.66895 0 454000 -455.66895 -455.66895 -2.9746463e-06 -7.0857593e-06 -7.8211039e-05 7.637286e-05 -455.66895 0 454100 -455.66895 -455.66895 -8.5368199e-08 -1.714175e-06 -6.8056842e-07 2.1386388e-06 -455.66895 0 454123 -455.66895 -455.66895 1.5808395e-07 6.7443018e-07 -4.7246458e-07 2.7228625e-07 -455.66895 0 Loop time of 6.40962 on 1 procs for 627 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 = -455.666545406 -455.668948611 -455.668948611 Force two-norm initial, final = 0.991699 7.143e-10 Force max component initial, final = 0.894548 5.5226e-10 Final line search alpha, max atom move = 1 5.5226e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1608 | 5.1608 | 5.1608 | 0.0 | 80.52 Neigh | 0.47118 | 0.47118 | 0.47118 | 0.0 | 7.35 Comm | 0.15374 | 0.15374 | 0.15374 | 0.0 | 2.40 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.021593 | 0.021593 | 0.021593 | 0.0 | 0.34 Other | | 0.602 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454123 -455.78409 -455.78409 -276.84472 511.47176 -120.17104 -1221.8349 -455.78409 0 454200 -455.78735 -455.78735 19.792103 -37.992396 0.51528796 96.853417 -455.78735 0 454300 -455.7874 -455.7874 2.468627 0.72345835 2.0997087 4.5827141 -455.7874 0 454400 -455.7874 -455.7874 0.19774656 2.5692722 -0.94756722 -1.0284653 -455.7874 0 454500 -455.7874 -455.7874 -0.085117625 -1.4197578 -0.74910807 1.913513 -455.7874 0 454600 -455.7874 -455.7874 0.19258078 0.11245231 0.27998628 0.18530376 -455.7874 0 454700 -455.7874 -455.7874 -0.010011277 -0.015896229 0.0026067167 -0.01674432 -455.7874 0 454800 -455.7874 -455.7874 -2.3317585e-05 8.4963246e-05 -0.0042581477 0.0041032317 -455.7874 0 454812 -455.7874 -455.7874 -0.0040719224 -0.015514262 -0.0036196264 0.0069181215 -455.7874 0 Loop time of 6.82266 on 1 procs for 689 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.78409245 -455.787400103 -455.787400103 Force two-norm initial, final = 1.13629 1.44832e-05 Force max component initial, final = 1.00063 1.27008e-05 Final line search alpha, max atom move = 1 1.27008e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6518 | 5.6518 | 5.6518 | 0.0 | 82.84 Neigh | 0.30477 | 0.30477 | 0.30477 | 0.0 | 4.47 Comm | 0.30572 | 0.30572 | 0.30572 | 0.0 | 4.48 Output | 0.020671 | 0.020671 | 0.020671 | 0.0 | 0.30 Modify | 0.017694 | 0.017694 | 0.017694 | 0.0 | 0.26 Other | | 0.522 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454812 -455.91944 -455.91944 -376.06577 473.14423 -146.24384 -1455.0977 -455.91944 0 454900 -455.92389 -455.92389 -25.733644 33.228816 9.7880874 -120.21784 -455.92389 0 455000 -455.92398 -455.92398 3.8409418 1.8210966 6.8180112 2.8837177 -455.92398 0 455100 -455.92398 -455.92398 -1.0256252 3.031942 -5.333002 -0.77581565 -455.92398 0 455200 -455.92398 -455.92398 2.6350506 5.4423211 0.2722807 2.1905501 -455.92398 0 455300 -455.92398 -455.92398 -0.0017964404 -0.0059608802 -0.0037030948 0.0042746539 -455.92398 0 455387 -455.92398 -455.92398 7.0892624e-05 7.8319001e-05 2.8967224e-05 0.00010539165 -455.92398 0 Loop time of 6.01296 on 1 procs for 575 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 = -455.919444155 -455.923984567 -455.923984567 Force two-norm initial, final = 1.31213 2.78974e-07 Force max component initial, final = 1.19143 8.63022e-08 Final line search alpha, max atom move = 1 8.63022e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8636 | 4.8636 | 4.8636 | 0.0 | 80.88 Neigh | 0.53098 | 0.53098 | 0.53098 | 0.0 | 8.83 Comm | 0.25838 | 0.25838 | 0.25838 | 0.0 | 4.30 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.001173 | 0.001173 | 0.001173 | 0.0 | 0.02 Other | | 0.3587 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25093 ave 25093 max 25093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25093 Ave neighs/atom = 216.319 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455387 -456.06573 -456.06573 -363.15541 586.46048 -147.97195 -1527.9548 -456.06573 0 455400 -456.06974 -456.06974 -28.681149 203.16323 -104.04228 -185.16439 -456.06974 0 455500 -456.07083 -456.07083 -3.5096279 -35.525345 37.729031 -12.73257 -456.07083 0 455600 -456.07086 -456.07086 0.88355278 1.5641543 0.25370661 0.83279746 -456.07086 0 455700 -456.07086 -456.07086 0.20149123 0.26081283 0.018157834 0.32550304 -456.07086 0 455800 -456.07086 -456.07086 -0.072893145 -0.07520443 -0.094293952 -0.049181054 -456.07086 0 455900 -456.07086 -456.07086 -0.00020060519 0.00087339723 -0.0012730033 -0.00020220953 -456.07086 0 456000 -456.07086 -456.07086 -2.3534858e-06 1.1209502e-05 -1.0438325e-05 -7.8316346e-06 -456.07086 0 456100 -456.07086 -456.07086 -8.0580052e-08 1.2016646e-06 5.4529903e-06 -6.8963952e-06 -456.07086 0 456200 -456.07086 -456.07086 1.3874829e-08 1.313311e-08 3.3475753e-09 2.5143801e-08 -456.07086 0 456236 -456.07086 -456.07086 -3.9128597e-09 7.8013496e-09 8.6209208e-09 -2.816085e-08 -456.07086 0 Loop time of 8.48859 on 1 procs for 849 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.065732109 -456.070863772 -456.070863772 Force two-norm initial, final = 1.40134 2.51677e-11 Force max component initial, final = 1.25076 2.30551e-11 Final line search alpha, max atom move = 1 2.30551e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9357 | 6.9357 | 6.9357 | 0.0 | 81.71 Neigh | 0.40275 | 0.40275 | 0.40275 | 0.0 | 4.74 Comm | 0.32405 | 0.32405 | 0.32405 | 0.0 | 3.82 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.00 Modify | 0.0017335 | 0.0017335 | 0.0017335 | 0.0 | 0.02 Other | | 0.8239 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456236 -456.21437 -456.21437 -364.92181 514.51655 -144.23971 -1465.0423 -456.21437 0 456300 -456.21931 -456.21931 42.554453 135.45276 -29.202471 21.413073 -456.21931 0 456400 -456.2196 -456.2196 1.7541023 2.6461632 1.2938492 1.3222946 -456.2196 0 456500 -456.21961 -456.21961 -0.32090785 -1.351926 -0.55790586 0.94710826 -456.21961 0 456600 -456.21961 -456.21961 0.42448627 2.1788745 0.38078469 -1.2862004 -456.21961 0 456700 -456.21961 -456.21961 -0.027579242 -0.015979085 -0.0048997973 -0.061858844 -456.21961 0 456800 -456.21961 -456.21961 0.019755004 0.016067683 0.016732524 0.026464805 -456.21961 0 456900 -456.21961 -456.21961 -0.017105758 -0.022376562 -0.016645343 -0.01229537 -456.21961 0 457000 -456.21961 -456.21961 -0.00053859424 -0.00055254252 -0.00062226763 -0.00044097255 -456.21961 0 457086 -456.21961 -456.21961 1.0101868e-07 1.1976644e-08 -1.9416838e-07 4.8524778e-07 -456.21961 0 Loop time of 8.59769 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 = -456.214366009 -456.219609518 -456.219609518 Force two-norm initial, final = 1.33594 4.37439e-10 Force max component initial, final = 1.19896 3.97161e-10 Final line search alpha, max atom move = 1 3.97161e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9348 | 6.9348 | 6.9348 | 0.0 | 80.66 Neigh | 0.56115 | 0.56115 | 0.56115 | 0.0 | 6.53 Comm | 0.2807 | 0.2807 | 0.2807 | 0.0 | 3.26 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.001663 | 0.001663 | 0.001663 | 0.0 | 0.02 Other | | 0.8191 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457086 -456.35561 -456.35561 -284.66305 606.88211 -115.58728 -1345.284 -456.35561 0 457100 -456.35904 -456.35904 144.51522 210.5571 21.034053 201.95452 -456.35904 0 457200 -456.36001 -456.36001 6.0174865 21.737829 2.2217372 -5.9071065 -456.36001 0 457300 -456.36003 -456.36003 -8.2519403 -6.0976007 -6.8844018 -11.773818 -456.36003 0 457400 -456.36003 -456.36003 0.63834177 -0.51379558 0.64931563 1.7795053 -456.36003 0 457500 -456.36003 -456.36003 0.04891962 0.139979 0.099740652 -0.092960791 -456.36003 0 457600 -456.36003 -456.36003 -0.01341521 -0.013094188 -0.0092225072 -0.017928934 -456.36003 0 457700 -456.36003 -456.36003 2.5021886e-05 1.5952004e-05 3.1753588e-05 2.7360065e-05 -456.36003 0 457800 -456.36003 -456.36003 -3.2937122e-09 6.6713063e-08 1.2699324e-07 -2.0358744e-07 -456.36003 0 457900 -456.36003 -456.36003 1.8390409e-08 1.6479224e-08 3.1058066e-08 7.6339375e-09 -456.36003 0 458000 -456.36003 -456.36003 -7.5580401e-09 -9.8347148e-09 -8.622051e-09 -4.2173546e-09 -456.36003 0 458015 -456.36003 -456.36003 4.6310859e-09 1.1247031e-08 6.9668987e-09 -4.320672e-09 -456.36003 0 Loop time of 9.17246 on 1 procs for 929 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.355607276 -456.360027734 -456.360027734 Force two-norm initial, final = 1.26531 1.1953e-11 Force max component initial, final = 1.10065 9.19759e-12 Final line search alpha, max atom move = 1 9.19759e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7 | 7.7 | 7.7 | 0.0 | 83.95 Neigh | 0.35643 | 0.35643 | 0.35643 | 0.0 | 3.89 Comm | 0.33522 | 0.33522 | 0.33522 | 0.0 | 3.65 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.0018337 | 0.0018337 | 0.0018337 | 0.0 | 0.02 Other | | 0.7786 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458015 -456.4754 -456.4754 -175.56136 521.91899 4.7408552 -1053.3439 -456.4754 0 458100 -456.4783 -456.4783 -7.2350021 -15.095227 0.82063313 -7.4304121 -456.4783 0 458200 -456.47834 -456.47834 -0.57762264 -0.37492735 -0.12672237 -1.2312182 -456.47834 0 458300 -456.47834 -456.47834 -0.39191769 -1.5186291 0.26368889 0.079187135 -456.47834 0 458400 -456.47834 -456.47834 -0.077599859 0.024488949 0.088552394 -0.34584092 -456.47834 0 458500 -456.47834 -456.47834 -0.10168128 0.010104601 -0.36506438 0.049915933 -456.47834 0 458600 -456.47834 -456.47834 -0.045198977 -0.0294964 -0.093455062 -0.012645469 -456.47834 0 458700 -456.47834 -456.47834 -0.0025461473 0.016824457 -0.030937634 0.0064747352 -456.47834 0 458781 -456.47834 -456.47834 4.5885977e-05 4.951183e-05 3.7743862e-05 5.040224e-05 -456.47834 0 Loop time of 7.48078 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 = -456.475397929 -456.47833703 -456.47833703 Force two-norm initial, final = 1.00899 2.2785e-07 Force max component initial, final = 0.861635 4.78617e-08 Final line search alpha, max atom move = 1 4.78617e-08 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5141 | 6.5141 | 6.5141 | 0.0 | 87.08 Neigh | 0.27791 | 0.27791 | 0.27791 | 0.0 | 3.71 Comm | 0.21923 | 0.21923 | 0.21923 | 0.0 | 2.93 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.00 Modify | 0.021959 | 0.021959 | 0.021959 | 0.0 | 0.29 Other | | 0.4473 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458781 -456.56275 -456.56275 -47.363558 558.84978 18.815295 -719.75575 -456.56275 0 458800 -456.5641 -456.5641 69.363331 124.27029 23.790932 60.028775 -456.5641 0 458900 -456.56427 -456.56427 0.28874252 4.2226544 5.3890076 -8.7454345 -456.56427 0 459000 -456.56427 -456.56427 -0.12810973 3.3462877 4.1156257 -7.8462426 -456.56427 0 459100 -456.56427 -456.56427 1.9944459 -1.0055705 3.3110843 3.677824 -456.56427 0 459200 -456.56427 -456.56427 0.14042975 -0.12111567 0.71524589 -0.17284096 -456.56427 0 459300 -456.56427 -456.56427 0.019348824 0.12646526 0.092146264 -0.16056505 -456.56427 0 459400 -456.56427 -456.56427 -0.39303502 -0.79295281 -0.47681335 0.090661086 -456.56427 0 459500 -456.56427 -456.56427 -0.018960374 -0.014343329 -0.02189889 -0.020638901 -456.56427 0 459600 -456.56427 -456.56427 -0.00227817 -0.0018625978 -0.00063673361 -0.0043351785 -456.56427 0 459700 -456.56427 -456.56427 2.1628723e-05 0.00083758942 -0.00028392669 -0.00048877656 -456.56427 0 459721 -456.56427 -456.56427 1.4341483e-05 -1.6458422e-05 9.1235295e-05 -3.1752425e-05 -456.56427 0 Loop time of 9.09206 on 1 procs for 940 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 = -456.562752658 -456.564272912 -456.564272912 Force two-norm initial, final = 0.776691 1.01066e-07 Force max component initial, final = 0.58869 7.4623e-08 Final line search alpha, max atom move = 1 7.4623e-08 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7948 | 7.7948 | 7.7948 | 0.0 | 85.73 Neigh | 0.25791 | 0.25791 | 0.25791 | 0.0 | 2.84 Comm | 0.2891 | 0.2891 | 0.2891 | 0.0 | 3.18 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.00 Modify | 0.022248 | 0.022248 | 0.022248 | 0.0 | 0.24 Other | | 0.7276 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459721 -456.60969 -456.60969 0.080318688 249.09008 17.168337 -266.01747 -456.60969 0 459800 -456.61008 -456.61008 -2.1023038 -13.161658 3.0963559 3.7583911 -456.61008 0 459900 -456.61008 -456.61008 0.38028455 2.0617978 0.093771073 -1.0147153 -456.61008 0 460000 -456.61008 -456.61008 0.66072046 0.24837046 0.12217522 1.6116157 -456.61008 0 460100 -456.61008 -456.61008 0.0014397286 -0.006611732 0.0068805606 0.0040503571 -456.61008 0 460200 -456.61008 -456.61008 4.4466837e-05 5.6651005e-05 3.3928285e-05 4.2821221e-05 -456.61008 0 460300 -456.61008 -456.61008 -9.3668857e-08 -1.6633653e-07 -5.9585548e-09 -1.0871148e-07 -456.61008 0 460331 -456.61008 -456.61008 -6.026747e-08 -8.3502345e-08 -5.5886726e-08 -4.141334e-08 -456.61008 0 Loop time of 6.04306 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 = -456.609693621 -456.610081022 -456.610081022 Force two-norm initial, final = 0.320651 9.04275e-11 Force max component initial, final = 0.217568 6.82854e-11 Final line search alpha, max atom move = 1 6.82854e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1483 | 5.1483 | 5.1483 | 0.0 | 85.19 Neigh | 0.31516 | 0.31516 | 0.31516 | 0.0 | 5.22 Comm | 0.13759 | 0.13759 | 0.13759 | 0.0 | 2.28 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.021652 | 0.021652 | 0.021652 | 0.0 | 0.36 Other | | 0.4201 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25109 ave 25109 max 25109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25109 Ave neighs/atom = 216.457 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460331 -456.61019 -456.61019 -128.43668 -156.33071 16.214534 -245.19388 -456.61019 0 460400 -456.61032 -456.61032 6.2677989 -7.0808647 -2.507936 28.392197 -456.61032 0 460500 -456.61034 -456.61034 3.3068486 2.9301436 1.053987 5.9364152 -456.61034 0 460600 -456.61034 -456.61034 -2.5033121 -3.6103158 0.37866136 -4.2782819 -456.61034 0 460700 -456.61035 -456.61035 -0.050502319 -0.17671487 -0.087577483 0.11278539 -456.61035 0 460800 -456.61035 -456.61035 0.031861006 0.026237377 0.038894898 0.030450743 -456.61035 0 460900 -456.61035 -456.61035 -0.030597703 0.020079515 -0.017848087 -0.094024537 -456.61035 0 461000 -456.61035 -456.61035 0.00021239463 -0.00096951792 0.00066795665 0.00093874517 -456.61035 0 461035 -456.61035 -456.61035 -0.00035599366 -0.0021872348 -0.00054971371 0.0016689675 -456.61035 0 Loop time of 7.3573 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.610188681 -456.610345936 -456.610345936 Force two-norm initial, final = 0.241681 2.40847e-06 Force max component initial, final = 0.200533 1.78874e-06 Final line search alpha, max atom move = 1 1.78874e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.883 | 5.883 | 5.883 | 0.0 | 79.96 Neigh | 0.67261 | 0.67261 | 0.67261 | 0.0 | 9.14 Comm | 0.30775 | 0.30775 | 0.30775 | 0.0 | 4.18 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00 Modify | 0.0013647 | 0.0013647 | 0.0013647 | 0.0 | 0.02 Other | | 0.4923 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461035 -456.5652 -456.5652 153.3415 -341.5172 116.70926 684.83243 -456.5652 0 461100 -456.56592 -456.56592 1.3464414 0.45340182 7.8911781 -4.3052557 -456.56592 0 461200 -456.56594 -456.56594 1.5728116 3.6027154 -0.99376309 2.1094826 -456.56594 0 461300 -456.56594 -456.56594 1.0117064 -0.41878208 3.959241 -0.50533973 -456.56594 0 461400 -456.56594 -456.56594 0.0029609325 -0.20454938 -0.059960249 0.27339242 -456.56594 0 461500 -456.56594 -456.56594 0.082857351 -0.0028526237 -0.029881707 0.28130638 -456.56594 0 461600 -456.56594 -456.56594 0.095672297 -0.0055187031 -0.023436207 0.3159718 -456.56594 0 461700 -456.56594 -456.56594 0.062150157 0.021023576 0.017703755 0.14772314 -456.56594 0 461800 -456.56594 -456.56594 -0.050571675 -0.053850833 -0.043903219 -0.053960973 -456.56594 0 461831 -456.56594 -456.56594 3.6357365e-05 -0.00019814452 -1.1326937e-06 0.0003083493 -456.56594 0 Loop time of 7.89669 on 1 procs for 796 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.565198161 -456.565942934 -456.565942934 Force two-norm initial, final = 0.646532 3.33007e-07 Force max component initial, final = 0.560042 2.52137e-07 Final line search alpha, max atom move = 1 2.52137e-07 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.58 | 6.58 | 6.58 | 0.0 | 83.33 Neigh | 0.29384 | 0.29384 | 0.29384 | 0.0 | 3.72 Comm | 0.26688 | 0.26688 | 0.26688 | 0.0 | 3.38 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.0016057 | 0.0016057 | 0.0016057 | 0.0 | 0.02 Other | | 0.7541 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461831 -456.48349 -456.48349 132.41969 -518.55897 114.54156 801.27648 -456.48349 0 461900 -456.48574 -456.48574 13.57079 -1.4093724 23.807886 18.313856 -456.48574 0 462000 -456.4858 -456.4858 0.92560704 1.9417754 -1.6112538 2.4462995 -456.4858 0 462100 -456.4858 -456.4858 -1.285442 -5.0064054 6.4407418 -5.2906625 -456.4858 0 462200 -456.4858 -456.4858 -1.2602884 -2.2717228 -0.17073021 -1.338412 -456.4858 0 462300 -456.4858 -456.4858 0.0050932051 0.0093284259 -0.001021511 0.0069727006 -456.4858 0 462400 -456.4858 -456.4858 0.00026216037 0.00054158347 5.019012e-05 0.00019470753 -456.4858 0 462500 -456.4858 -456.4858 4.9663688e-07 3.1392078e-06 -2.9262574e-06 1.2769602e-06 -456.4858 0 462587 -456.4858 -456.4858 3.9931023e-09 -3.7135629e-08 -4.01515e-09 5.3130085e-08 -456.4858 0 Loop time of 7.5893 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 = -456.483491346 -456.485801638 -456.485801638 Force two-norm initial, final = 0.818957 5.8699e-11 Force max component initial, final = 0.655327 4.34456e-11 Final line search alpha, max atom move = 1 4.34456e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0559 | 6.0559 | 6.0559 | 0.0 | 79.79 Neigh | 0.35926 | 0.35926 | 0.35926 | 0.0 | 4.73 Comm | 0.29415 | 0.29415 | 0.29415 | 0.0 | 3.88 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0014925 | 0.0014925 | 0.0014925 | 0.0 | 0.02 Other | | 0.8783 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462587 -456.37475 -456.37475 287.03933 -531.18532 215.59521 1176.7081 -456.37475 0 462600 -456.37725 -456.37725 -88.163531 -13.085657 -249.67341 -1.7315253 -456.37725 0 462700 -456.37785 -456.37785 -0.81801228 -0.63176485 0.44909762 -2.2713696 -456.37785 0 462800 -456.37785 -456.37785 0.41727022 0.75185331 0.26518178 0.23477558 -456.37785 0 462900 -456.37785 -456.37785 0.019929302 0.056637044 -0.28609579 0.28924665 -456.37785 0 463000 -456.37785 -456.37785 -0.037821436 -0.10153646 0.029263208 -0.041191061 -456.37785 0 463100 -456.37785 -456.37785 -0.0022693114 -0.0086360344 -0.0020217169 0.003849817 -456.37785 0 463200 -456.37785 -456.37785 -0.00035431369 0.00022949465 -0.0010919786 -0.00020045716 -456.37785 0 463300 -456.37785 -456.37785 -7.0187742e-08 -2.7020494e-06 1.2984761e-06 1.19301e-06 -456.37785 0 463400 -456.37785 -456.37785 5.5395864e-08 3.7734962e-08 1.4161242e-07 -1.3159786e-08 -456.37785 0 463500 -456.37785 -456.37785 1.9033399e-08 -4.4852851e-10 4.0936915e-08 1.6611812e-08 -456.37785 0 463530 -456.37785 -456.37785 5.2880698e-09 -1.8709325e-09 1.1069668e-08 6.6654736e-09 -456.37785 0 Loop time of 9.1674 on 1 procs for 943 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 = -456.374748054 -456.377854528 -456.377854528 Force two-norm initial, final = 1.11513 1.38066e-11 Force max component initial, final = 0.962556 9.05559e-12 Final line search alpha, max atom move = 1 9.05559e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1706 | 7.1706 | 7.1706 | 0.0 | 78.22 Neigh | 0.24231 | 0.24231 | 0.24231 | 0.0 | 2.64 Comm | 0.55889 | 0.55889 | 0.55889 | 0.0 | 6.10 Output | 0.020827 | 0.020827 | 0.020827 | 0.0 | 0.23 Modify | 0.042667 | 0.042667 | 0.042667 | 0.0 | 0.47 Other | | 1.132 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463530 -456.24881 -456.24881 326.53508 -575.62187 248.071 1307.1561 -456.24881 0 463600 -456.25267 -456.25267 12.976856 14.063859 13.238505 11.628206 -456.25267 0 463700 -456.25274 -456.25274 -2.1473191 0.96817631 -4.1661838 -3.2439497 -456.25274 0 463800 -456.25274 -456.25274 -2.3513793 -1.9232874 -2.9569334 -2.173917 -456.25274 0 463900 -456.25274 -456.25274 -0.44112525 -0.48783049 -0.35910994 -0.47643533 -456.25274 0 464000 -456.25274 -456.25274 -0.0091517783 -0.035031564 0.079594707 -0.072018478 -456.25274 0 464044 -456.25274 -456.25274 -0.08948097 -0.051266501 -0.13539609 -0.081780321 -456.25274 0 Loop time of 5.13987 on 1 procs for 514 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 = -456.248807773 -456.252744196 -456.252744196 Force two-norm initial, final = 1.23941 0.000137062 Force max component initial, final = 1.06945 0.000110783 Final line search alpha, max atom move = 1 0.000110783 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3528 | 4.3528 | 4.3528 | 0.0 | 84.69 Neigh | 0.25598 | 0.25598 | 0.25598 | 0.0 | 4.98 Comm | 0.1943 | 0.1943 | 0.1943 | 0.0 | 3.78 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.00 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.02 Other | | 0.3356 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 Neighbor list builds = 57 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464044 -456.11701 -456.11701 280.39056 -757.00567 233.26367 1364.9137 -456.11701 0 464100 -456.1211 -456.1211 -6.145041 -14.558414 -5.8907833 2.0140737 -456.1211 0 464200 -456.1212 -456.1212 -2.0280051 -2.2476463 -1.7814872 -2.0548818 -456.1212 0 464300 -456.1212 -456.1212 -1.588047 -1.6365229 -1.7555512 -1.3720668 -456.1212 0 464400 -456.1212 -456.1212 0.40137262 1.0383708 0.71938934 -0.55364224 -456.1212 0 464500 -456.1212 -456.1212 -0.031038436 -0.03974483 0.14243958 -0.19581006 -456.1212 0 464600 -456.1212 -456.1212 -0.04761158 -0.021380784 -0.055491292 -0.065962663 -456.1212 0 464700 -456.1212 -456.1212 -0.00092705595 -0.008800985 0.0038453219 0.0021744952 -456.1212 0 464800 -456.1212 -456.1212 3.7972569e-07 -2.2356114e-06 -2.8260984e-06 6.2008869e-06 -456.1212 0 464900 -456.1212 -456.1212 8.7425757e-08 1.1599023e-07 1.4692139e-07 -6.3434789e-10 -456.1212 0 464951 -456.1212 -456.1212 9.6934836e-09 1.6549794e-08 3.7415924e-09 8.7890648e-09 -456.1212 0 Loop time of 8.75971 on 1 procs for 907 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 = -456.117009331 -456.121203025 -456.121203025 Force two-norm initial, final = 1.34373 2.07072e-11 Force max component initial, final = 1.11693 1.35493e-11 Final line search alpha, max atom move = 1 1.35493e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3311 | 7.3311 | 7.3311 | 0.0 | 83.69 Neigh | 0.3148 | 0.3148 | 0.3148 | 0.0 | 3.59 Comm | 0.22109 | 0.22109 | 0.22109 | 0.0 | 2.52 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.0017824 | 0.0017824 | 0.0017824 | 0.0 | 0.02 Other | | 0.8906 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464951 -455.98822 -455.98822 279.10118 -726.988 222.54136 1341.7502 -455.98822 0 465000 -455.99204 -455.99204 7.074579 16.927182 0.31570298 3.9808517 -455.99204 0 465100 -455.99216 -455.99216 0.71415316 0.75953776 2.7485656 -1.3656438 -455.99216 0 465200 -455.99216 -455.99216 0.027536403 0.16492137 0.26826022 -0.35057238 -455.99216 0 465300 -455.99216 -455.99216 -0.25462424 -0.43635072 -0.17691799 -0.15060401 -455.99216 0 465400 -455.99216 -455.99216 -0.00017636626 0.00024917839 -6.2522154e-05 -0.00071575502 -455.99216 0 465500 -455.99216 -455.99216 -5.7087771e-06 -8.1672553e-06 -5.711802e-06 -3.2472739e-06 -455.99216 0 465590 -455.99216 -455.99216 -2.5056125e-08 -4.9246649e-08 9.4605993e-09 -3.5382324e-08 -455.99216 0 Loop time of 6.24592 on 1 procs for 639 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.98821982 -455.992163183 -455.992163183 Force two-norm initial, final = 1.31288 5.12819e-11 Force max component initial, final = 1.09817 4.03244e-11 Final line search alpha, max atom move = 1 4.03244e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0132 | 5.0132 | 5.0132 | 0.0 | 80.26 Neigh | 0.31395 | 0.31395 | 0.31395 | 0.0 | 5.03 Comm | 0.24098 | 0.24098 | 0.24098 | 0.0 | 3.86 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.021636 | 0.021636 | 0.021636 | 0.0 | 0.35 Other | | 0.6559 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465590 -455.87133 -455.87133 319.52414 -494.82801 202.08891 1251.3115 -455.87133 0 465600 -455.87395 -455.87395 98.272403 110.65999 111.25322 72.903998 -455.87395 0 465700 -455.87466 -455.87466 -2.9815035 -18.587625 8.9148256 0.7282884 -455.87466 0 465800 -455.87466 -455.87466 2.2673546 1.4496334 2.6183277 2.7341027 -455.87466 0 465900 -455.87466 -455.87466 0.52202099 0.36736104 0.57179154 0.6269104 -455.87466 0 466000 -455.87466 -455.87466 -0.40558459 0.18675017 -0.84827385 -0.55523008 -455.87466 0 466100 -455.87466 -455.87466 -0.035258968 0.024765299 -0.091274285 -0.039267919 -455.87466 0 466200 -455.87466 -455.87466 -0.0041063782 -0.0045533313 -0.0051812266 -0.0025845767 -455.87466 0 466300 -455.87466 -455.87466 -7.9297708e-07 5.770313e-05 -6.3656029e-05 3.5739679e-06 -455.87466 0 466390 -455.87466 -455.87466 -2.2313717e-08 3.444795e-07 4.4265778e-08 -4.5568643e-07 -455.87466 0 Loop time of 7.80661 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.871333984 -455.874662579 -455.874662579 Force two-norm initial, final = 1.16273 4.80035e-10 Force max component initial, final = 1.02434 3.73002e-10 Final line search alpha, max atom move = 1 3.73002e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4834 | 6.4834 | 6.4834 | 0.0 | 83.05 Neigh | 0.25915 | 0.25915 | 0.25915 | 0.0 | 3.32 Comm | 0.28296 | 0.28296 | 0.28296 | 0.0 | 3.62 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0015447 | 0.0015447 | 0.0015447 | 0.0 | 0.02 Other | | 0.7792 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466390 -455.77241 -455.77241 219.26547 -562.45889 170.33905 1049.9163 -455.77241 0 466400 -455.77424 -455.77424 49.836065 73.014576 28.068612 48.425007 -455.77424 0 466500 -455.77473 -455.77473 16.239272 4.7408248 25.209101 18.767889 -455.77473 0 466600 -455.77474 -455.77474 -0.75605003 -1.0987208 -0.76110121 -0.40832808 -455.77474 0 466700 -455.77474 -455.77474 0.63476901 1.1318597 0.99026661 -0.21781931 -455.77474 0 466800 -455.77474 -455.77474 0.13147171 -0.45018072 0.20518034 0.63941551 -455.77474 0 466900 -455.77474 -455.77474 -0.011712611 0.015871788 -0.006499133 -0.044510487 -455.77474 0 467000 -455.77474 -455.77474 -5.0419042e-05 -0.00072237014 -0.00017253354 0.00074364656 -455.77474 0 467100 -455.77474 -455.77474 -6.1597636e-08 3.5094944e-07 -8.8465011e-07 3.4890777e-07 -455.77474 0 467200 -455.77474 -455.77474 -4.3611585e-09 2.9898798e-09 -1.5912264e-08 -1.6109157e-10 -455.77474 0 467237 -455.77474 -455.77474 6.1892155e-09 4.057153e-09 9.8694051e-09 4.6410884e-09 -455.77474 0 Loop time of 8.29286 on 1 procs for 847 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.772414965 -455.774740041 -455.774740041 Force two-norm initial, final = 1.02339 9.92271e-12 Force max component initial, final = 0.859655 8.08142e-12 Final line search alpha, max atom move = 1 8.08142e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6491 | 6.6491 | 6.6491 | 0.0 | 80.18 Neigh | 0.23083 | 0.23083 | 0.23083 | 0.0 | 2.78 Comm | 0.30162 | 0.30162 | 0.30162 | 0.0 | 3.64 Output | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.00 Modify | 0.0016863 | 0.0016863 | 0.0016863 | 0.0 | 0.02 Other | | 1.109 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467237 -455.69471 -455.69471 111.18283 -456.43817 -9.9495832 799.93624 -455.69471 0 467300 -455.69601 -455.69601 18.340129 0.21280315 18.871615 35.93597 -455.69601 0 467400 -455.69604 -455.69604 0.014284952 -0.026238665 -0.054626802 0.12372032 -455.69604 0 467500 -455.69604 -455.69604 0.25212329 0.42503116 0.018076666 0.31326205 -455.69604 0 467600 -455.69604 -455.69604 -1.3139976e-05 0.00090749397 -0.00076692815 -0.00017998575 -455.69604 0 467700 -455.69604 -455.69604 5.647527e-07 -3.220066e-06 5.5485267e-06 -6.3420267e-07 -455.69604 0 467794 -455.69604 -455.69604 -8.0358409e-10 -3.557567e-09 -9.673843e-10 2.114199e-09 -455.69604 0 Loop time of 5.47629 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 = -455.694714891 -455.696044784 -455.696044784 Force two-norm initial, final = 0.782661 5.98207e-12 Force max component initial, final = 0.655074 2.91395e-12 Final line search alpha, max atom move = 1 2.91395e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4492 | 4.4492 | 4.4492 | 0.0 | 81.25 Neigh | 0.21676 | 0.21676 | 0.21676 | 0.0 | 3.96 Comm | 0.27674 | 0.27674 | 0.27674 | 0.0 | 5.05 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.02 Other | | 0.5322 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467794 -455.64107 -455.64107 122.40437 -281.72491 88.920641 560.01737 -455.64107 0 467800 -455.64149 -455.64149 26.999729 14.712582 67.552537 -1.2659308 -455.64149 0 467900 -455.64171 -455.64171 -4.3321404 -0.56819672 -6.4601963 -5.968028 -455.64171 0 468000 -455.64171 -455.64171 3.2911884 1.8073439 3.0001624 5.0660589 -455.64171 0 468100 -455.64171 -455.64171 -1.968148 -3.6598851 -0.80862899 -1.4359298 -455.64171 0 468200 -455.64171 -455.64171 -0.0060959586 0.051799793 -0.010236126 -0.059851543 -455.64171 0 468300 -455.64171 -455.64171 -8.448119e-05 0.00089805889 -0.00032862355 -0.00082287891 -455.64171 0 468400 -455.64171 -455.64171 -3.3376926e-06 1.5611138e-05 -8.4621791e-06 -1.7162036e-05 -455.64171 0 468500 -455.64171 -455.64171 -7.2113187e-08 -9.0419262e-08 1.4400636e-07 -2.6992666e-07 -455.64171 0 468600 -455.64171 -455.64171 2.0927441e-09 -3.1238821e-09 9.066853e-09 3.3526125e-10 -455.64171 0 468628 -455.64171 -455.64171 6.7117306e-11 -1.0154398e-08 1.8210374e-08 -7.8546247e-09 -455.64171 0 Loop time of 8.01185 on 1 procs for 834 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 = -455.64106529 -455.641710295 -455.641710295 Force two-norm initial, final = 0.538319 2.13074e-11 Force max component initial, final = 0.458642 1.49145e-11 Final line search alpha, max atom move = 1 1.49145e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6887 | 6.6887 | 6.6887 | 0.0 | 83.49 Neigh | 0.17991 | 0.17991 | 0.17991 | 0.0 | 2.25 Comm | 0.33586 | 0.33586 | 0.33586 | 0.0 | 4.19 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.0016642 | 0.0016642 | 0.0016642 | 0.0 | 0.02 Other | | 0.8053 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468628 -455.61346 -455.61346 129.23994 -43.549778 130.83788 300.43172 -455.61346 0 468700 -455.61364 -455.61364 -2.850216 -10.195512 -15.500357 17.145221 -455.61364 0 468800 -455.61364 -455.61364 -0.45018716 -0.38320486 -0.89843055 -0.068926068 -455.61364 0 468900 -455.61364 -455.61364 -0.059440105 0.28076701 -0.16009317 -0.29899415 -455.61364 0 469000 -455.61364 -455.61364 -0.025796398 -0.021712895 -0.027442626 -0.028233671 -455.61364 0 469100 -455.61364 -455.61364 0.00029185774 0.0012717569 0.00062182883 -0.0010180126 -455.61364 0 469200 -455.61364 -455.61364 9.9223205e-07 1.6101324e-06 6.8400451e-07 6.8255924e-07 -455.61364 0 469297 -455.61364 -455.61364 -4.3966533e-08 -8.9101734e-09 -1.6360839e-07 4.0618961e-08 -455.61364 0 Loop time of 6.39712 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 = -455.613457358 -455.61364358 -455.61364358 Force two-norm initial, final = 0.281376 1.39132e-10 Force max component initial, final = 0.246068 1.34009e-10 Final line search alpha, max atom move = 1 1.34009e-10 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2292 | 5.2292 | 5.2292 | 0.0 | 81.74 Neigh | 0.11474 | 0.11474 | 0.11474 | 0.0 | 1.79 Comm | 0.30579 | 0.30579 | 0.30579 | 0.0 | 4.78 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0013394 | 0.0013394 | 0.0013394 | 0.0 | 0.02 Other | | 0.7458 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469297 -455.61296 -455.61296 -24.461796 -9.6819127 -42.892852 -20.810624 -455.61296 0 469300 -455.61297 -455.61297 47.9487 -9.3406324 82.783381 70.403352 -455.61297 0 469400 -455.61298 -455.61298 -0.7588644 -0.18361332 0.027124404 -2.1201043 -455.61298 0 469500 -455.61298 -455.61298 -0.11934937 -0.036808109 -0.12180202 -0.19943798 -455.61298 0 469600 -455.61298 -455.61298 0.012832173 0.014134961 -0.036618452 0.06098001 -455.61298 0 469700 -455.61298 -455.61298 0.00067844769 -0.004106225 -0.0087042833 0.014845851 -455.61298 0 469800 -455.61298 -455.61298 4.1501712e-06 2.5690564e-05 3.080214e-05 -4.4042191e-05 -455.61298 0 469900 -455.61298 -455.61298 3.8735517e-07 4.7901888e-07 3.9474674e-07 2.882999e-07 -455.61298 0 469985 -455.61298 -455.61298 -2.1719913e-09 -7.3669059e-09 -6.4679331e-09 7.3188651e-09 -455.61298 0 Loop time of 6.45567 on 1 procs for 688 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 = -455.612960461 -455.612980616 -455.612980616 Force two-norm initial, final = 0.0479311 1.49107e-11 Force max component initial, final = 0.0351342 6.03426e-12 Final line search alpha, max atom move = 1 6.03426e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.01 | 6.01 | 6.01 | 0.0 | 93.10 Neigh | 0.0050707 | 0.0050707 | 0.0050707 | 0.0 | 0.08 Comm | 0.15061 | 0.15061 | 0.15061 | 0.0 | 2.33 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0013516 | 0.0013516 | 0.0013516 | 0.0 | 0.02 Other | | 0.2884 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469985 -455.64029 -455.64029 -117.17832 197.92008 -49.398411 -500.05663 -455.64029 0 470000 -455.64055 -455.64055 -1.6232537 -53.796074 27.41181 21.514502 -455.64055 0 470100 -455.64065 -455.64065 -13.849688 -16.95056 -26.192148 1.5936435 -455.64065 0 470200 -455.64066 -455.64066 -1.0696051 0.20233629 -0.82668658 -2.5844649 -455.64066 0 470300 -455.64066 -455.64066 4.8300419 3.6004774 4.6771175 6.2125309 -455.64066 0 470400 -455.64066 -455.64066 -0.027524591 -0.01464862 -0.051890851 -0.016034303 -455.64066 0 470500 -455.64066 -455.64066 -1.1544819e-05 -1.9323392e-05 1.6566083e-05 -3.1877147e-05 -455.64066 0 470600 -455.64066 -455.64066 4.4888497e-07 2.629088e-07 1.23264e-06 -1.4889393e-07 -455.64066 0 470616 -455.64066 -455.64066 1.9429724e-07 5.5283121e-06 -2.6559484e-06 -2.289472e-06 -455.64066 0 Loop time of 6.41523 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 = -455.640289881 -455.640662246 -455.640662246 Force two-norm initial, final = 0.452063 5.49966e-09 Force max component initial, final = 0.409598 4.52762e-09 Final line search alpha, max atom move = 1 4.52762e-09 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0629 | 5.0629 | 5.0629 | 0.0 | 78.92 Neigh | 0.52905 | 0.52905 | 0.52905 | 0.0 | 8.25 Comm | 0.23948 | 0.23948 | 0.23948 | 0.0 | 3.73 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.001276 | 0.001276 | 0.001276 | 0.0 | 0.02 Other | | 0.5823 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470616 -455.69585 -455.69585 -147.58126 291.66168 19.570941 -753.97641 -455.69585 0 470700 -455.69685 -455.69685 -11.543361 -13.973829 -8.1244046 -12.531848 -455.69685 0 470800 -455.69686 -455.69686 1.6047401 3.251764 1.1862405 0.37621573 -455.69686 0 470900 -455.69686 -455.69686 0.44325804 1.3014242 0.41101891 -0.38266903 -455.69686 0 471000 -455.69686 -455.69686 -0.097594196 -0.35364822 0.80630776 -0.74544212 -455.69686 0 471100 -455.69686 -455.69686 -0.0089434307 -0.006758578 -0.019655927 -0.00041578731 -455.69686 0 471200 -455.69686 -455.69686 -0.0016713754 -0.0053241913 -0.00129734 0.0016074051 -455.69686 0 471300 -455.69686 -455.69686 -3.4504542e-06 2.4777164e-07 5.4206507e-06 -1.6019785e-05 -455.69686 0 471365 -455.69686 -455.69686 -4.9384861e-09 8.9118654e-09 5.4266227e-08 -7.799355e-08 -455.69686 0 Loop time of 7.2424 on 1 procs for 749 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.69584948 -455.696863582 -455.696863582 Force two-norm initial, final = 0.682446 1.27891e-09 Force max component initial, final = 0.617536 2.91744e-10 Final line search alpha, max atom move = 1 2.91744e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0833 | 6.0833 | 6.0833 | 0.0 | 84.00 Neigh | 0.23293 | 0.23293 | 0.23293 | 0.0 | 3.22 Comm | 0.19766 | 0.19766 | 0.19766 | 0.0 | 2.73 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0015271 | 0.0015271 | 0.0015271 | 0.0 | 0.02 Other | | 0.7267 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471365 -455.77816 -455.77816 -205.60101 365.61688 -65.156174 -917.26373 -455.77816 0 471400 -455.77969 -455.77969 9.6936711 56.7404 -126.42953 98.770144 -455.77969 0 471500 -455.77985 -455.77985 14.71099 6.4829871 28.557705 9.092277 -455.77985 0 471600 -455.77985 -455.77985 0.56749037 0.43704865 0.70140573 0.56401673 -455.77985 0 471700 -455.77985 -455.77985 0.11664241 0.022454957 0.13430996 0.19316231 -455.77985 0 471800 -455.77985 -455.77985 0.0094440105 0.021244284 -0.18741468 0.19450243 -455.77985 0 471900 -455.77985 -455.77985 3.8897536e-05 1.3496504e-05 0.00031639703 -0.00021320093 -455.77985 0 472000 -455.77985 -455.77985 4.3081455e-06 2.0947881e-06 2.2821864e-06 8.547462e-06 -455.77985 0 472019 -455.77985 -455.77985 -9.0710564e-06 6.4917736e-07 -1.695303e-05 -1.0909316e-05 -455.77985 0 Loop time of 6.72687 on 1 procs for 654 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 = -455.778156555 -455.779854998 -455.779854998 Force two-norm initial, final = 0.841595 1.67586e-08 Force max component initial, final = 0.751182 1.3882e-08 Final line search alpha, max atom move = 1 1.3882e-08 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3548 | 5.3548 | 5.3548 | 0.0 | 79.60 Neigh | 0.3638 | 0.3638 | 0.3638 | 0.0 | 5.41 Comm | 0.21399 | 0.21399 | 0.21399 | 0.0 | 3.18 Output | 0.016626 | 0.016626 | 0.016626 | 0.0 | 0.25 Modify | 0.0013211 | 0.0013211 | 0.0013211 | 0.0 | 0.02 Other | | 0.7763 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472019 -455.88087 -455.88087 -245.86195 491.19497 -167.50429 -1061.2765 -455.88087 0 472100 -455.88335 -455.88335 -3.9323653 -33.492613 8.9370633 12.758454 -455.88335 0 472200 -455.8834 -455.8834 -0.017365817 -3.9871098 0.14650969 3.7885027 -455.8834 0 472300 -455.8834 -455.8834 0.067141356 -0.20989882 0.23299738 0.17832551 -455.8834 0 472400 -455.8834 -455.8834 0.00302393 -0.0052734531 0.0017104797 0.012634763 -455.8834 0 472500 -455.8834 -455.8834 -9.6153198e-06 4.845152e-05 -7.1868474e-05 -5.429006e-06 -455.8834 0 472600 -455.8834 -455.8834 -6.9821643e-07 -1.0366062e-06 -1.2958218e-06 2.3777869e-07 -455.8834 0 472700 -455.8834 -455.8834 1.8778848e-09 -8.1230256e-08 1.3376884e-07 -4.6904934e-08 -455.8834 0 472731 -455.8834 -455.8834 -2.5673994e-08 -2.0263253e-08 -2.5078141e-08 -3.1680587e-08 -455.8834 0 Loop time of 7.29752 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 = -455.880870278 -455.883399903 -455.883399903 Force two-norm initial, final = 1.0078 6.30116e-11 Force max component initial, final = 0.868993 2.59428e-11 Final line search alpha, max atom move = 1 2.59428e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9009 | 5.9009 | 5.9009 | 0.0 | 80.86 Neigh | 0.45158 | 0.45158 | 0.45158 | 0.0 | 6.19 Comm | 0.22892 | 0.22892 | 0.22892 | 0.0 | 3.14 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0013895 | 0.0013895 | 0.0013895 | 0.0 | 0.02 Other | | 0.7144 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472731 -456.00045 -456.00045 -342.06003 475.89655 -209.34102 -1292.7356 -456.00045 0 472800 -456.0039 -456.0039 17.625286 -3.10461 41.401777 14.578692 -456.0039 0 472900 -456.00406 -456.00406 -0.58148932 4.5245864 -6.2024252 -0.06662923 -456.00406 0 473000 -456.00407 -456.00407 4.2588017 1.9717634 4.3764692 6.4281724 -456.00407 0 473100 -456.00407 -456.00407 -2.3492998 -2.134168 -3.6973673 -1.216364 -456.00407 0 473200 -456.00407 -456.00407 0.013784162 0.15064504 -0.013428225 -0.095864326 -456.00407 0 473300 -456.00407 -456.00407 -0.079362705 -0.33434611 0.0032516933 0.093006301 -456.00407 0 473400 -456.00407 -456.00407 0.065119 0.089032887 0.052891291 0.053432823 -456.00407 0 473486 -456.00407 -456.00407 -0.017677927 -0.011436913 -0.024933499 -0.01666337 -456.00407 0 Loop time of 7.71586 on 1 procs for 755 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.000448566 -456.004066401 -456.004066401 Force two-norm initial, final = 1.18769 2.63288e-05 Force max component initial, final = 1.05833 2.04098e-05 Final line search alpha, max atom move = 1 2.04098e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0146 | 6.0146 | 6.0146 | 0.0 | 77.95 Neigh | 0.58122 | 0.58122 | 0.58122 | 0.0 | 7.53 Comm | 0.28457 | 0.28457 | 0.28457 | 0.0 | 3.69 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.00 Modify | 0.021951 | 0.021951 | 0.021951 | 0.0 | 0.28 Other | | 0.8132 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 110 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473486 -456.1321 -456.1321 -396.44425 582.49591 -316.40025 -1455.4284 -456.1321 0 473500 -456.13565 -456.13565 25.159788 -33.698179 -38.805394 147.98294 -456.13565 0 473600 -456.13654 -456.13654 -20.661461 -31.310232 -7.3180358 -23.356116 -456.13654 0 473700 -456.13657 -456.13657 0.051506092 -3.8371472 2.3529097 1.6387558 -456.13657 0 473800 -456.13657 -456.13657 -1.1571512 -3.9797014 -0.1438233 0.65207105 -456.13657 0 473900 -456.13657 -456.13657 1.0129641 1.2567429 0.84780211 0.93434738 -456.13657 0 474000 -456.13657 -456.13657 0.025727568 -0.054711849 -0.017040962 0.14893552 -456.13657 0 474100 -456.13657 -456.13657 -0.044073347 0.0044604503 -0.037362102 -0.099318388 -456.13657 0 474200 -456.13657 -456.13657 -0.00032132392 0.0054685435 0.035361136 -0.041793652 -456.13657 0 474300 -456.13657 -456.13657 -2.5105212e-06 -1.2191676e-06 -4.1695622e-06 -2.1428338e-06 -456.13657 0 474302 -456.13657 -456.13657 3.7509955e-07 9.3383633e-08 3.3288832e-06 -2.2969682e-06 -456.13657 0 Loop time of 8.3089 on 1 procs for 816 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 = -456.132095104 -456.136568692 -456.136568692 Force two-norm initial, final = 1.35745 8.19175e-09 Force max component initial, final = 1.19125 2.72434e-09 Final line search alpha, max atom move = 1 2.72434e-09 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1923 | 7.1923 | 7.1923 | 0.0 | 86.56 Neigh | 0.40318 | 0.40318 | 0.40318 | 0.0 | 4.85 Comm | 0.20105 | 0.20105 | 0.20105 | 0.0 | 2.42 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.00 Modify | 0.0016112 | 0.0016112 | 0.0016112 | 0.0 | 0.02 Other | | 0.5104 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25097 ave 25097 max 25097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25097 Ave neighs/atom = 216.353 Neighbor list builds = 102 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474302 -456.26737 -456.26737 -369.31062 611.34081 -321.49945 -1397.7732 -456.26737 0 474400 -456.27178 -456.27178 -11.697814 1.0207916 -20.872837 -15.241396 -456.27178 0 474500 -456.27179 -456.27179 -0.45387394 -0.78018445 1.0016364 -1.5830738 -456.27179 0 474600 -456.27179 -456.27179 -0.53551582 -0.70037096 -0.2324969 -0.67367962 -456.27179 0 474700 -456.27179 -456.27179 1.0551035 1.7281684 -0.2011147 1.6382567 -456.27179 0 474800 -456.27179 -456.27179 -0.32889915 -0.11731303 -0.3835558 -0.48582861 -456.27179 0 474900 -456.27179 -456.27179 -0.0081998185 -0.060361338 0.08579457 -0.050032688 -456.27179 0 475000 -456.27179 -456.27179 0.044553088 -0.0067925021 0.080459537 0.059992228 -456.27179 0 475100 -456.27179 -456.27179 1.171954e-05 8.2938716e-05 -0.00042971662 0.00038193652 -456.27179 0 475200 -456.27179 -456.27179 -9.2950585e-06 -1.1010085e-05 -8.3449996e-06 -8.5300913e-06 -456.27179 0 475300 -456.27179 -456.27179 9.124644e-09 -3.0003397e-09 2.1189979e-08 9.184293e-09 -456.27179 0 475360 -456.27179 -456.27179 -1.5685284e-09 -1.4384597e-09 6.9594702e-09 -1.0226596e-08 -456.27179 0 Loop time of 10.5407 on 1 procs for 1058 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 = -456.267365048 -456.271788079 -456.271788079 Force two-norm initial, final = 1.32601 1.09736e-11 Force max component initial, final = 1.14377 8.36915e-12 Final line search alpha, max atom move = 1 8.36915e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5115 | 8.5115 | 8.5115 | 0.0 | 80.75 Neigh | 0.46327 | 0.46327 | 0.46327 | 0.0 | 4.40 Comm | 0.3299 | 0.3299 | 0.3299 | 0.0 | 3.13 Output | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.00 Modify | 0.0020673 | 0.0020673 | 0.0020673 | 0.0 | 0.02 Other | | 1.234 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475360 -456.39474 -456.39474 -287.60174 592.84731 -232.54613 -1223.1064 -456.39474 0 475400 -456.39821 -456.39821 39.6255 91.396664 -8.6341699 36.114007 -456.39821 0 475500 -456.3984 -456.3984 1.4385285 -5.2323394 -0.38958928 9.9375141 -456.3984 0 475600 -456.3984 -456.3984 1.0178622 -0.37626831 5.1212384 -1.6913835 -456.3984 0 475700 -456.3984 -456.3984 0.44920601 -0.41478667 0.91718782 0.84521689 -456.3984 0 475800 -456.3984 -456.3984 0.029942081 0.045117806 0.014762797 0.029945641 -456.3984 0 475900 -456.3984 -456.3984 6.4738381e-05 6.8060722e-05 6.2892475e-05 6.3261946e-05 -456.3984 0 475948 -456.3984 -456.3984 3.0169084e-05 4.0524125e-05 6.9879452e-05 -1.9896326e-05 -456.3984 0 Loop time of 6.00204 on 1 procs for 588 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 = -456.394744993 -456.398402625 -456.398402625 Force two-norm initial, final = 1.17648 8.02668e-08 Force max component initial, final = 1.0006 5.7164e-08 Final line search alpha, max atom move = 1 5.7164e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5082 | 4.5082 | 4.5082 | 0.0 | 75.11 Neigh | 0.40816 | 0.40816 | 0.40816 | 0.0 | 6.80 Comm | 0.17397 | 0.17397 | 0.17397 | 0.0 | 2.90 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.02 Other | | 0.9103 | | | 15.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475948 -456.5013 -456.5013 -211.45916 577.5734 -203.84103 -1008.1098 -456.5013 0 476000 -456.50401 -456.50401 33.413401 35.573069 60.233242 4.4338919 -456.50401 0 476100 -456.50415 -456.50415 4.4886972 2.3208048 3.9666129 7.178674 -456.50415 0 476200 -456.50416 -456.50416 0.10600558 -0.43589646 0.29578691 0.4581263 -456.50416 0 476300 -456.50416 -456.50416 -0.45790308 -0.28490547 -0.85710932 -0.23169446 -456.50416 0 476400 -456.50416 -456.50416 0.0061522697 0.0025084954 0.006195355 0.0097529586 -456.50416 0 476500 -456.50416 -456.50416 -2.5793721e-06 2.3111409e-05 -2.104622e-05 -9.8033049e-06 -456.50416 0 476550 -456.50416 -456.50416 0.0001262263 0.00012594412 8.0606901e-05 0.00017212787 -456.50416 0 Loop time of 6.0852 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 = -456.5013026 -456.504155425 -456.504155425 Force two-norm initial, final = 1.00431 1.89124e-07 Force max component initial, final = 0.824563 1.4081e-07 Final line search alpha, max atom move = 1 1.4081e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9347 | 4.9347 | 4.9347 | 0.0 | 81.09 Neigh | 0.36674 | 0.36674 | 0.36674 | 0.0 | 6.03 Comm | 0.24949 | 0.24949 | 0.24949 | 0.0 | 4.10 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.02 Other | | 0.5329 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476550 -456.57656 -456.57656 -20.404903 655.16636 -108.24628 -608.13479 -456.57656 0 476600 -456.57787 -456.57787 8.8560175 3.892295 14.672209 8.0035482 -456.57787 0 476700 -456.57797 -456.57797 -0.033786593 4.0794642 -0.26146181 -3.9193622 -456.57797 0 476800 -456.57799 -456.57799 -1.7220444 -2.558721 -0.98058239 -1.6268297 -456.57799 0 476900 -456.57799 -456.57799 -0.28778485 0.059848087 -0.38644877 -0.53675386 -456.57799 0 477000 -456.57799 -456.57799 -0.03898411 0.35058363 0.13293183 -0.60046778 -456.57799 0 477100 -456.57799 -456.57799 0.29364831 -0.11934823 0.036643039 0.96365012 -456.57799 0 477200 -456.57799 -456.57799 0.01627106 -0.0057485058 0.01365731 0.040904376 -456.57799 0 477300 -456.57799 -456.57799 -3.9416071e-05 -0.0025306218 -0.0014184525 0.0038308262 -456.57799 0 477400 -456.57799 -456.57799 -3.8161803e-07 -3.6905627e-07 -3.2468226e-07 -4.5111556e-07 -456.57799 0 477442 -456.57799 -456.57799 -1.032228e-08 5.8913031e-10 -1.4791139e-08 -1.6764832e-08 -456.57799 0 Loop time of 8.62232 on 1 procs for 892 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 = -456.576562431 -456.577987338 -456.577987338 Force two-norm initial, final = 0.760192 4.48065e-11 Force max component initial, final = 0.535778 1.37122e-11 Final line search alpha, max atom move = 1 1.37122e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0784 | 7.0784 | 7.0784 | 0.0 | 82.09 Neigh | 0.45349 | 0.45349 | 0.45349 | 0.0 | 5.26 Comm | 0.39945 | 0.39945 | 0.39945 | 0.0 | 4.63 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.0017498 | 0.0017498 | 0.0017498 | 0.0 | 0.02 Other | | 0.6889 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477442 -456.612 -456.612 -6.4431965 267.84168 -41.596605 -245.57466 -456.612 0 477500 -456.61227 -456.61227 1.5512604 1.449151 -2.8482451 6.0528752 -456.61227 0 477600 -456.61227 -456.61227 1.6111059 3.6637967 -1.4703849 2.639906 -456.61227 0 477700 -456.61228 -456.61228 -0.87748745 -0.96545007 0.94059725 -2.6076095 -456.61228 0 477800 -456.61228 -456.61228 0.27395876 -0.12652813 0.5504071 0.3979973 -456.61228 0 477900 -456.61228 -456.61228 -0.074476674 0.68550558 -0.3868724 -0.5220632 -456.61228 0 478000 -456.61228 -456.61228 0.0047108277 0.0013803242 0.0083648662 0.0043872925 -456.61228 0 478074 -456.61228 -456.61228 -0.00012132278 0.0014285352 0.00040772043 -0.002200224 -456.61228 0 Loop time of 6.13043 on 1 procs for 632 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 = -456.612001273 -456.612276634 -456.612276634 Force two-norm initial, final = 0.313347 2.45211e-06 Force max component initial, final = 0.219018 1.79927e-06 Final line search alpha, max atom move = 1 1.79927e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0342 | 5.0342 | 5.0342 | 0.0 | 82.12 Neigh | 0.20265 | 0.20265 | 0.20265 | 0.0 | 3.31 Comm | 0.19067 | 0.19067 | 0.19067 | 0.0 | 3.11 Output | 0.020683 | 0.020683 | 0.020683 | 0.0 | 0.34 Modify | 0.021685 | 0.021685 | 0.021685 | 0.0 | 0.35 Other | | 0.6605 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478074 -456.60129 -456.60129 179.0568 100.5789 -10.093026 446.68454 -456.60129 0 478100 -456.60146 -456.60146 21.289261 31.267002 16.113906 16.486875 -456.60146 0 478200 -456.6015 -456.6015 -2.0110239 2.4755489 -3.8290911 -4.6795295 -456.6015 0 478300 -456.60151 -456.60151 0.58562314 0.13918682 1.5553762 0.062306407 -456.60151 0 478400 -456.60151 -456.60151 0.50415836 0.12824455 -0.55524677 1.9394773 -456.60151 0 478500 -456.60151 -456.60151 -0.053895753 -0.035091011 -0.071239849 -0.055356399 -456.60151 0 478600 -456.60151 -456.60151 -0.00021938585 0.00061104766 0.00092978341 -0.0021989886 -456.60151 0 478700 -456.60151 -456.60151 -7.1935208e-06 -9.2264509e-05 4.4007167e-05 2.667678e-05 -456.60151 0 478800 -456.60151 -456.60151 1.447268e-07 1.0370002e-05 -9.7214943e-06 -2.1432713e-07 -456.60151 0 478896 -456.60151 -456.60151 3.8028785e-09 5.1717372e-09 3.2389901e-09 2.9979082e-09 -456.60151 0 Loop time of 7.87396 on 1 procs for 822 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.601293417 -456.601506198 -456.601506198 Force two-norm initial, final = 0.378601 9.5711e-12 Force max component initial, final = 0.365257 4.22936e-12 Final line search alpha, max atom move = 1 4.22936e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8617 | 6.8617 | 6.8617 | 0.0 | 87.14 Neigh | 0.20976 | 0.20976 | 0.20976 | 0.0 | 2.66 Comm | 0.19756 | 0.19756 | 0.19756 | 0.0 | 2.51 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.00161 | 0.00161 | 0.00161 | 0.0 | 0.02 Other | | 0.6031 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478896 -456.54511 -456.54511 18.244775 -330.26251 -77.002104 461.99894 -456.54511 0 478900 -456.54557 -456.54557 -90.816723 -65.917198 -178.01199 -28.520976 -456.54557 0 479000 -456.54578 -456.54578 -2.2064675 -2.3453254 -2.549128 -1.724949 -456.54578 0 479100 -456.54578 -456.54578 -2.6932791 -1.1505856 -3.1178611 -3.8113905 -456.54578 0 479200 -456.54578 -456.54578 -0.62207476 -1.3807436 -0.93641999 0.4509393 -456.54578 0 479300 -456.54578 -456.54578 0.15730795 0.00083686922 0.25859386 0.21249314 -456.54578 0 479400 -456.54578 -456.54578 0.0073810717 0.0021427571 -0.0085246795 0.028525138 -456.54578 0 479500 -456.54578 -456.54578 3.6303421e-05 4.6421802e-05 2.9165165e-05 3.3323297e-05 -456.54578 0 479600 -456.54578 -456.54578 -1.0732104e-07 3.2061861e-08 -1.872933e-07 -1.6673167e-07 -456.54578 0 479637 -456.54578 -456.54578 1.1983405e-08 -3.3992107e-08 -2.9215339e-08 9.9157661e-08 -456.54578 0 Loop time of 7.16508 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 = -456.545111436 -456.545783505 -456.545783505 Force two-norm initial, final = 0.492143 9.21886e-11 Force max component initial, final = 0.377818 8.10806e-11 Final line search alpha, max atom move = 1 8.10806e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.884 | 5.884 | 5.884 | 0.0 | 82.12 Neigh | 0.23345 | 0.23345 | 0.23345 | 0.0 | 3.26 Comm | 0.21778 | 0.21778 | 0.21778 | 0.0 | 3.04 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0014639 | 0.0014639 | 0.0014639 | 0.0 | 0.02 Other | | 0.8281 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479637 -456.45031 -456.45031 317.41501 -334.02998 22.962033 1263.313 -456.45031 0 479700 -456.45302 -456.45302 -21.056296 -4.4844978 -127.18402 68.499634 -456.45302 0 479800 -456.45309 -456.45309 -5.9988341 -5.1618392 -14.136255 1.3015915 -456.45309 0 479900 -456.45309 -456.45309 1.6212598 -3.1438526 3.4357515 4.5718804 -456.45309 0 480000 -456.45309 -456.45309 1.1974596 -0.26671885 -1.100859 4.9599566 -456.45309 0 480100 -456.45309 -456.45309 0.024789948 -0.036002942 0.23464411 -0.12427133 -456.45309 0 480200 -456.45309 -456.45309 0.10826544 0.24802147 0.01967747 0.05709737 -456.45309 0 480300 -456.45309 -456.45309 0.014005972 0.026242869 -0.010546548 0.026321595 -456.45309 0 480400 -456.45309 -456.45309 -4.4234628e-06 -1.0953535e-05 -4.6050536e-06 2.2882002e-06 -456.45309 0 480458 -456.45309 -456.45309 5.1358422e-08 3.4710864e-07 3.6562111e-07 -5.5865448e-07 -456.45309 0 Loop time of 8.12423 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 = -456.450313652 -456.45308919 -456.45308919 Force two-norm initial, final = 1.10373 8.01074e-10 Force max component initial, final = 1.03314 4.56804e-10 Final line search alpha, max atom move = 1 4.56804e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6006 | 6.6006 | 6.6006 | 0.0 | 81.25 Neigh | 0.28151 | 0.28151 | 0.28151 | 0.0 | 3.47 Comm | 0.33929 | 0.33929 | 0.33929 | 0.0 | 4.18 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0016561 | 0.0016561 | 0.0016561 | 0.0 | 0.02 Other | | 0.9008 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 83 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480458 -456.32747 -456.32747 317.28537 -457.13676 89.28111 1319.7118 -456.32747 0 480500 -456.33141 -456.33141 -64.434714 -59.887779 -56.7853 -76.631063 -456.33141 0 480600 -456.33174 -456.33174 -1.7076221 -1.2395031 -0.043824244 -3.839539 -456.33174 0 480700 -456.33175 -456.33175 -1.2207759 -2.6167518 0.92675067 -1.9723265 -456.33175 0 480800 -456.33175 -456.33175 0.45436033 0.46216228 0.077023202 0.82389552 -456.33175 0 480900 -456.33175 -456.33175 0.0059867731 0.23132951 0.0754139 -0.28878309 -456.33175 0 481000 -456.33175 -456.33175 0.084150685 0.092466494 0.055115305 0.10487026 -456.33175 0 481032 -456.33175 -456.33175 0.11110657 0.094289426 0.13321155 0.10581873 -456.33175 0 Loop time of 5.84411 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.327465911 -456.331748069 -456.331748069 Force two-norm initial, final = 1.19725 0.000160489 Force max component initial, final = 1.07947 0.000108985 Final line search alpha, max atom move = 1 0.000108985 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6153 | 4.6153 | 4.6153 | 0.0 | 78.97 Neigh | 0.49538 | 0.49538 | 0.49538 | 0.0 | 8.48 Comm | 0.25297 | 0.25297 | 0.25297 | 0.0 | 4.33 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.021551 | 0.021551 | 0.021551 | 0.0 | 0.37 Other | | 0.4587 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 95 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481032 -456.18839 -456.18839 325.3164 -593.45537 128.29053 1441.114 -456.18839 0 481100 -456.19302 -456.19302 -15.781125 -19.270574 1.0202713 -29.093072 -456.19302 0 481200 -456.19311 -456.19311 0.6874281 -3.1124729 12.949591 -7.7748333 -456.19311 0 481300 -456.19311 -456.19311 -0.50482087 -1.5333958 0.029572524 -0.010639334 -456.19311 0 481400 -456.19311 -456.19311 -0.014736642 0.04769724 0.24146307 -0.33337024 -456.19311 0 481500 -456.19311 -456.19311 0.12530024 0.11642599 0.14041517 0.11905956 -456.19311 0 481577 -456.19311 -456.19311 7.9560071e-06 -0.00045705154 -0.00022915186 0.00071007142 -456.19311 0 Loop time of 5.48316 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 = -456.188387197 -456.193112115 -456.193112115 Force two-norm initial, final = 1.33945 7.17842e-07 Force max component initial, final = 1.17912 5.80895e-07 Final line search alpha, max atom move = 1 5.80895e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5732 | 4.5732 | 4.5732 | 0.0 | 83.40 Neigh | 0.35584 | 0.35584 | 0.35584 | 0.0 | 6.49 Comm | 0.2089 | 0.2089 | 0.2089 | 0.0 | 3.81 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.021367 | 0.021367 | 0.021367 | 0.0 | 0.39 Other | | 0.3236 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 75 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481577 -456.11439 -456.11439 135.67238 -84.707332 -281.95043 773.67491 -456.11439 0 481600 -456.11557 -456.11557 14.735663 -47.13291 108.9588 -17.618899 -456.11557 0 481700 -456.11569 -456.11569 4.5314822 7.685623 4.8871824 1.0216411 -456.11569 0 481800 -456.1157 -456.1157 -0.16511029 -0.45545387 -0.10278696 0.062909951 -456.1157 0 481900 -456.1157 -456.1157 -0.12925729 -0.12379868 -0.3065564 0.042583221 -456.1157 0 482000 -456.1157 -456.1157 -0.0021972719 -0.0069044515 0.0060678386 -0.005755203 -456.1157 0 482100 -456.1157 -456.1157 -1.1976739e-05 -3.3780667e-05 1.2414615e-05 -1.4564165e-05 -456.1157 0 482200 -456.1157 -456.1157 -3.2733735e-08 -5.6329457e-08 -2.1618715e-08 -2.0253034e-08 -456.1157 0 482300 -456.1157 -456.1157 1.5485828e-08 1.3840331e-08 -3.6058566e-08 6.867572e-08 -456.1157 0 482400 -456.1157 -456.1157 3.5022214e-09 -3.0342345e-09 7.2762713e-09 6.2646275e-09 -456.1157 0 482429 -456.1157 -456.1157 1.6205056e-08 1.9435804e-08 1.3863741e-08 1.5315623e-08 -456.1157 0 Loop time of 8.27325 on 1 procs for 852 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.114388916 -456.115696822 -456.115696822 Force two-norm initial, final = 0.708158 2.48418e-11 Force max component initial, final = 0.633151 1.59075e-11 Final line search alpha, max atom move = 1 1.59075e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0911 | 7.0911 | 7.0911 | 0.0 | 85.71 Neigh | 0.24654 | 0.24654 | 0.24654 | 0.0 | 2.98 Comm | 0.24431 | 0.24431 | 0.24431 | 0.0 | 2.95 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0016422 | 0.0016422 | 0.0016422 | 0.0 | 0.02 Other | | 0.6893 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482429 -455.95521 -455.95521 396.81595 -556.10391 94.696103 1651.8556 -455.95521 0 482500 -455.96106 -455.96106 15.195958 25.15897 0.77381693 19.655087 -455.96106 0 482600 -455.9611 -455.9611 0.23506464 4.9407033 8.2273093 -12.462819 -455.9611 0 482700 -455.9611 -455.9611 0.79274108 0.31311154 0.16229513 1.9028166 -455.9611 0 482800 -455.9611 -455.9611 0.0066069985 -0.10283797 0.068849068 0.053809894 -455.9611 0 482900 -455.9611 -455.9611 8.9298998e-06 -4.5821567e-05 4.0244971e-05 3.2366296e-05 -455.9611 0 483000 -455.9611 -455.9611 -5.9285565e-06 -1.3132862e-06 -1.1221957e-05 -5.2504268e-06 -455.9611 0 483060 -455.9611 -455.9611 1.2698428e-08 -1.0265236e-07 8.5924485e-08 5.4823161e-08 -455.9611 0 Loop time of 6.20097 on 1 procs for 631 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.955212666 -455.961104639 -455.961104639 Force two-norm initial, final = 1.49684 1.21557e-10 Force max component initial, final = 1.35195 8.40551e-11 Final line search alpha, max atom move = 1 8.40551e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0859 | 5.0859 | 5.0859 | 0.0 | 82.02 Neigh | 0.26591 | 0.26591 | 0.26591 | 0.0 | 4.29 Comm | 0.13529 | 0.13529 | 0.13529 | 0.0 | 2.18 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 0.02 Other | | 0.7124 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483060 -455.80628 -455.80628 325.8636 -705.42172 92.587364 1590.4251 -455.80628 0 483100 -455.8114 -455.8114 135.87709 165.75175 115.03013 126.8494 -455.8114 0 483200 -455.81163 -455.81163 -0.75396992 0.52876459 -6.6767376 3.8860633 -455.81163 0 483300 -455.81163 -455.81163 -2.5427018 -4.269544 -3.8496186 0.49105735 -455.81163 0 483400 -455.81163 -455.81163 -0.0010187155 -0.0031395608 -0.011559167 0.011642581 -455.81163 0 483466 -455.81163 -455.81163 -0.00040182848 -0.00041352113 4.7996504e-05 -0.00083996083 -455.81163 0 Loop time of 4.12975 on 1 procs for 406 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 = -455.806277389 -455.811628244 -455.811628244 Force two-norm initial, final = 1.48844 9.4465e-07 Force max component initial, final = 1.30201 6.87534e-07 Final line search alpha, max atom move = 1 6.87534e-07 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1048 | 3.1048 | 3.1048 | 0.0 | 75.18 Neigh | 0.35224 | 0.35224 | 0.35224 | 0.0 | 8.53 Comm | 0.2056 | 0.2056 | 0.2056 | 0.0 | 4.98 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.02 Other | | 0.4661 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483466 -455.67041 -455.67041 332.42451 -573.91974 96.184355 1475.0089 -455.67041 0 483500 -455.6747 -455.6747 60.54602 140.67022 16.770761 24.197082 -455.6747 0 483600 -455.67489 -455.67489 0.84468023 3.5824289 1.43172 -2.4801083 -455.67489 0 483700 -455.67489 -455.67489 -1.3916147 -0.51646604 -2.4879739 -1.170404 -455.67489 0 483800 -455.67489 -455.67489 0.25637524 0.38082207 0.74886551 -0.36056185 -455.67489 0 483900 -455.67489 -455.67489 0.072261665 0.037242258 0.098837528 0.08070521 -455.67489 0 483933 -455.67489 -455.67489 0.014470664 0.026269144 -0.036151804 0.053294654 -455.67489 0 Loop time of 4.70977 on 1 procs for 467 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 = -455.670406202 -455.674894804 -455.674894804 Force two-norm initial, final = 1.35581 6.71133e-05 Force max component initial, final = 1.20779 4.36349e-05 Final line search alpha, max atom move = 1 4.36349e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8612 | 3.8612 | 3.8612 | 0.0 | 81.98 Neigh | 0.40703 | 0.40703 | 0.40703 | 0.0 | 8.64 Comm | 0.10649 | 0.10649 | 0.10649 | 0.0 | 2.26 Output | 0.020583 | 0.020583 | 0.020583 | 0.0 | 0.44 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.02 Other | | 0.3135 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483933 -455.55423 -455.55423 290.72516 -497.30502 90.260538 1279.22 -455.55423 0 484000 -455.55752 -455.55752 -55.203602 -78.858412 -96.141006 9.3886105 -455.55752 0 484100 -455.55756 -455.55756 -2.903297 0.97099057 -5.0538949 -4.6269867 -455.55756 0 484200 -455.55756 -455.55756 -3.4806708 -0.79089601 -4.1168972 -5.5342191 -455.55756 0 484300 -455.55756 -455.55756 0.0024830266 0.064284879 -0.038928382 -0.017907417 -455.55756 0 484400 -455.55756 -455.55756 0.0081470263 0.01111144 0.0068423098 0.0064873289 -455.55756 0 484500 -455.55756 -455.55756 0.00055398577 0.00035595465 0.0007008325 0.00060517015 -455.55756 0 484600 -455.55756 -455.55756 5.3929849e-06 6.5758703e-06 4.8200569e-06 4.7830276e-06 -455.55756 0 484690 -455.55756 -455.55756 -6.100175e-09 1.2966716e-08 -1.7208664e-09 -2.9546375e-08 -455.55756 0 Loop time of 7.339 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.554233652 -455.557559057 -455.557559057 Force two-norm initial, final = 1.17543 1.36801e-10 Force max component initial, final = 1.04771 2.76798e-11 Final line search alpha, max atom move = 1 2.76798e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1981 | 6.1981 | 6.1981 | 0.0 | 84.45 Neigh | 0.18472 | 0.18472 | 0.18472 | 0.0 | 2.52 Comm | 0.25542 | 0.25542 | 0.25542 | 0.0 | 3.48 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0014873 | 0.0014873 | 0.0014873 | 0.0 | 0.02 Other | | 0.699 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24975 Ave neighs/atom = 215.302 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484690 -455.4602 -455.4602 212.2701 -465.08155 77.516838 1024.375 -455.4602 0 484700 -455.46187 -455.46187 53.436476 77.862332 16.316474 66.13062 -455.46187 0 484800 -455.46231 -455.46231 8.3640581 7.8766487 5.0636487 12.151877 -455.46231 0 484900 -455.46231 -455.46231 -0.55161568 2.3135161 -1.0839264 -2.8844367 -455.46231 0 485000 -455.46231 -455.46231 -0.18758634 -0.27759964 -0.33393669 0.0487773 -455.46231 0 485100 -455.46231 -455.46231 0.0075811435 0.21970637 0.17179451 -0.36875745 -455.46231 0 485200 -455.46231 -455.46231 -0.0031334768 -0.0042176843 -0.0030244314 -0.0021583149 -455.46231 0 485300 -455.46231 -455.46231 -2.1497679e-05 -0.00016042032 0.0001128475 -1.6920221e-05 -455.46231 0 485394 -455.46231 -455.46231 1.1962781e-06 -2.9155761e-07 2.2680655e-06 1.6123264e-06 -455.46231 0 Loop time of 6.88481 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.46020201 -455.462313986 -455.462313986 Force two-norm initial, final = 0.961322 2.3319e-09 Force max component initial, final = 0.839153 1.85813e-09 Final line search alpha, max atom move = 1 1.85813e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5974 | 5.5974 | 5.5974 | 0.0 | 81.30 Neigh | 0.19487 | 0.19487 | 0.19487 | 0.0 | 2.83 Comm | 0.30185 | 0.30185 | 0.30185 | 0.0 | 4.38 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.021831 | 0.021831 | 0.021831 | 0.0 | 0.32 Other | | 0.7686 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24975 Ave neighs/atom = 215.302 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485394 -455.39164 -455.39164 219.35659 -257.55841 148.01459 767.61359 -455.39164 0 485400 -455.39241 -455.39241 41.001049 58.204154 27.83353 36.965463 -455.39241 0 485500 -455.39281 -455.39281 6.4845419 -3.2258141 14.649036 8.0304037 -455.39281 0 485600 -455.39281 -455.39281 0.49784043 0.20772976 0.017387986 1.2684036 -455.39281 0 485700 -455.39281 -455.39281 -0.012522877 -0.17731889 0.1597848 -0.020034544 -455.39281 0 485800 -455.39281 -455.39281 0.019976094 0.02452715 0.018667137 0.016733996 -455.39281 0 485813 -455.39281 -455.39281 -0.014376249 0.016438774 -0.055085514 -0.0044820084 -455.39281 0 Loop time of 4.20155 on 1 procs for 419 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 = -455.391635419 -455.392809148 -455.392809148 Force two-norm initial, final = 0.702685 4.7702e-05 Force max component initial, final = 0.628914 4.51359e-05 Final line search alpha, max atom move = 1 4.51359e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5884 | 3.5884 | 3.5884 | 0.0 | 85.41 Neigh | 0.2604 | 0.2604 | 0.2604 | 0.0 | 6.20 Comm | 0.10736 | 0.10736 | 0.10736 | 0.0 | 2.56 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.02 Other | | 0.2443 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24975 Ave neighs/atom = 215.302 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485813 -455.35057 -455.35057 158.44591 -172.95879 181.22845 467.06808 -455.35057 0 485900 -455.351 -455.351 5.4427615 1.9237144 7.0043214 7.4002487 -455.351 0 486000 -455.351 -455.351 -0.7206602 0.33371979 -2.8391098 0.34340938 -455.351 0 486100 -455.351 -455.351 0.61884396 -0.80752278 0.3735836 2.290471 -455.351 0 486200 -455.351 -455.351 -0.045739001 -0.0025700589 -0.029525166 -0.10512178 -455.351 0 486300 -455.351 -455.351 2.4413139e-05 0.00014533527 0.00010411779 -0.00017621364 -455.351 0 486400 -455.351 -455.351 4.2645073e-07 5.2229092e-07 -1.0405817e-06 1.797643e-06 -455.351 0 486500 -455.351 -455.351 2.8783373e-09 1.279997e-09 2.3103737e-10 7.1239774e-09 -455.351 0 486600 -455.351 -455.351 -1.715338e-08 6.6452576e-09 -2.4037733e-08 -3.4067665e-08 -455.351 0 486606 -455.351 -455.351 -8.0670789e-10 -1.4117819e-09 -2.2616396e-09 1.2532979e-09 -455.351 0 Loop time of 7.61628 on 1 procs for 793 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 = -455.35056534 -455.351004594 -455.351004594 Force two-norm initial, final = 0.450293 5.15743e-12 Force max component initial, final = 0.382731 1.85333e-12 Final line search alpha, max atom move = 1 1.85333e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3982 | 6.3982 | 6.3982 | 0.0 | 84.01 Neigh | 0.18989 | 0.18989 | 0.18989 | 0.0 | 2.49 Comm | 0.19915 | 0.19915 | 0.19915 | 0.0 | 2.61 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0015888 | 0.0015888 | 0.0015888 | 0.0 | 0.02 Other | | 0.8272 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486606 -455.33784 -455.33784 95.430661 15.097203 55.892823 215.30196 -455.33784 0 486700 -455.3379 -455.3379 -3.8103438 -7.6301166 1.7851763 -5.586091 -455.3379 0 486800 -455.3379 -455.3379 0.11294819 -0.55912169 0.09081169 0.80715456 -455.3379 0 486867 -455.3379 -455.3379 -0.013592483 -0.0039976242 -0.02165555 -0.015124274 -455.3379 0 Loop time of 2.5685 on 1 procs for 261 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 = -455.337839241 -455.337904198 -455.337904198 Force two-norm initial, final = 0.187073 2.52275e-05 Force max component initial, final = 0.176444 1.7748e-05 Final line search alpha, max atom move = 1 1.7748e-05 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2796 | 2.2796 | 2.2796 | 0.0 | 88.75 Neigh | 0.11081 | 0.11081 | 0.11081 | 0.0 | 4.31 Comm | 0.096506 | 0.096506 | 0.096506 | 0.0 | 3.76 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.02 Other | | 0.081 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486867 -455.35349 -455.35349 1.2955146 151.86272 -39.73107 -108.24511 -455.35349 0 486900 -455.35358 -455.35358 -3.2792252 3.3843113 -8.1044734 -5.1175136 -455.35358 0 487000 -455.35359 -455.35359 -7.1897262 -3.9379173 -8.6138629 -9.0173983 -455.35359 0 487100 -455.35359 -455.35359 -0.28123641 0.096927463 -0.073256807 -0.8673799 -455.35359 0 487200 -455.35359 -455.35359 0.14360392 0.35437877 0.31273534 -0.23630235 -455.35359 0 487300 -455.35359 -455.35359 0.52256429 0.73107898 0.47400377 0.36261014 -455.35359 0 487381 -455.35359 -455.35359 -0.00081167685 -0.0048854398 0.00024297657 0.0022074327 -455.35359 0 Loop time of 4.94123 on 1 procs for 514 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 = -455.353492677 -455.353591843 -455.353591843 Force two-norm initial, final = 0.166576 4.46343e-06 Force max component initial, final = 0.124462 4.00375e-06 Final line search alpha, max atom move = 1 4.00375e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1589 | 4.1589 | 4.1589 | 0.0 | 84.17 Neigh | 0.13574 | 0.13574 | 0.13574 | 0.0 | 2.75 Comm | 0.16742 | 0.16742 | 0.16742 | 0.0 | 3.39 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.021311 | 0.021311 | 0.021311 | 0.0 | 0.43 Other | | 0.4577 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487381 -455.39704 -455.39704 -185.49384 228.50957 -111.52342 -673.46769 -455.39704 0 487400 -455.39763 -455.39763 -42.129492 -80.548572 -12.26168 -33.578223 -455.39763 0 487500 -455.39781 -455.39781 0.46292729 19.238026 -3.6677596 -14.181485 -455.39781 0 487600 -455.39782 -455.39782 -3.4409756 -18.947401 6.8742046 1.7502699 -455.39782 0 487700 -455.39783 -455.39783 -0.16781634 0.2305724 -0.016064566 -0.71795685 -455.39783 0 487800 -455.39783 -455.39783 -0.20254098 0.19569988 -0.088162759 -0.71516006 -455.39783 0 487900 -455.39783 -455.39783 0.15633073 0.20463736 0.25712728 0.0072275601 -455.39783 0 488000 -455.39783 -455.39783 -0.1126187 -0.11097284 -0.086584067 -0.14029919 -455.39783 0 488100 -455.39783 -455.39783 -0.0050545668 -0.0054245042 -0.0052261228 -0.0045130733 -455.39783 0 488200 -455.39783 -455.39783 1.3171822e-06 1.2483733e-06 1.4230314e-06 1.2801418e-06 -455.39783 0 488300 -455.39783 -455.39783 7.3926849e-09 9.5145259e-09 8.6111992e-09 4.0523296e-09 -455.39783 0 488313 -455.39783 -455.39783 -2.0436455e-08 -1.2790141e-07 -4.1032961e-09 7.0695343e-08 -455.39783 0 Loop time of 9.26356 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 = -455.397040055 -455.397827892 -455.397827892 Force two-norm initial, final = 0.607055 1.20224e-10 Force max component initial, final = 0.55195 1.04799e-10 Final line search alpha, max atom move = 1 1.04799e-10 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6855 | 7.6855 | 7.6855 | 0.0 | 82.97 Neigh | 0.45904 | 0.45904 | 0.45904 | 0.0 | 4.96 Comm | 0.37373 | 0.37373 | 0.37373 | 0.0 | 4.03 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.00 Modify | 0.0018299 | 0.0018299 | 0.0018299 | 0.0 | 0.02 Other | | 0.7431 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 90 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488313 -455.46983 -455.46983 -249.24318 229.46745 -106.94967 -870.24731 -455.46983 0 488400 -455.47141 -455.47141 -1.012822 11.073861 -49.69205 35.579723 -455.47141 0 488500 -455.47145 -455.47145 4.7340453 6.5826478 4.4913457 3.1281423 -455.47145 0 488600 -455.47145 -455.47145 -0.048765378 -0.22624623 -0.059011294 0.13896138 -455.47145 0 488688 -455.47145 -455.47145 0.0024928822 0.049404868 -0.047396292 0.0054700713 -455.47145 0 Loop time of 3.88882 on 1 procs for 375 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.469829823 -455.471448603 -455.471448603 Force two-norm initial, final = 0.772941 6.45778e-05 Force max component initial, final = 0.713107 4.04723e-05 Final line search alpha, max atom move = 1 4.04723e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2448 | 3.2448 | 3.2448 | 0.0 | 83.44 Neigh | 0.3689 | 0.3689 | 0.3689 | 0.0 | 9.49 Comm | 0.077866 | 0.077866 | 0.077866 | 0.0 | 2.00 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.02 Other | | 0.1964 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488688 -455.56938 -455.56938 -305.92509 378.58844 -77.950692 -1218.413 -455.56938 0 488700 -455.5715 -455.5715 -58.187306 -81.500749 -30.916583 -62.144587 -455.5715 0 488800 -455.5721 -455.5721 -14.051605 -46.762305 -12.993835 17.601324 -455.5721 0 488900 -455.57211 -455.57211 -2.7936951 -5.4831433 -1.1879903 -1.7099517 -455.57211 0 489000 -455.57211 -455.57211 -0.16160181 1.2252126 -2.042114 0.33209602 -455.57211 0 489100 -455.57211 -455.57211 0.11129789 -0.64085929 0.30048655 0.67426642 -455.57211 0 489200 -455.57211 -455.57211 -0.0018946632 0.0016448452 -0.020133947 0.012805112 -455.57211 0 489300 -455.57211 -455.57211 -0.0001011256 -0.00054330563 -0.0002715324 0.00051146122 -455.57211 0 489400 -455.57211 -455.57211 -3.3143131e-05 -3.1732671e-05 -3.1503648e-05 -3.6193073e-05 -455.57211 0 489500 -455.57211 -455.57211 1.1329557e-08 -2.4272429e-08 7.1947187e-08 -1.3686086e-08 -455.57211 0 489591 -455.57211 -455.57211 3.0183038e-09 -5.5937328e-09 3.0490944e-09 1.159955e-08 -455.57211 0 Loop time of 8.91822 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 = -455.569378373 -455.572106922 -455.572106922 Force two-norm initial, final = 1.08395 1.46814e-11 Force max component initial, final = 0.998194 9.50366e-12 Final line search alpha, max atom move = 1 9.50366e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3172 | 7.3172 | 7.3172 | 0.0 | 82.05 Neigh | 0.40052 | 0.40052 | 0.40052 | 0.0 | 4.49 Comm | 0.34651 | 0.34651 | 0.34651 | 0.0 | 3.89 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.00 Modify | 0.022192 | 0.022192 | 0.022192 | 0.0 | 0.25 Other | | 0.8314 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489591 -455.69104 -455.69104 -286.0884 499.35951 -84.512724 -1273.112 -455.69104 0 489600 -455.69353 -455.69353 -331.16128 22.552063 -616.4099 -399.62599 -455.69353 0 489700 -455.69459 -455.69459 4.2400379 27.554302 -13.97296 -0.86122883 -455.69459 0 489800 -455.69463 -455.69463 1.8146636 7.53227 -1.1937142 -0.89456519 -455.69463 0 489900 -455.69463 -455.69463 0.026936462 0.13138762 0.034520492 -0.085098721 -455.69463 0 490000 -455.69463 -455.69463 0.00067027446 -0.00090158627 -0.00094537421 0.0038577839 -455.69463 0 490037 -455.69463 -455.69463 -0.0015015126 -0.0011628332 -0.0021685404 -0.0011731644 -455.69463 0 Loop time of 4.66892 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 = -455.691038034 -455.694632009 -455.694632009 Force two-norm initial, final = 1.17132 2.39593e-06 Force max component initial, final = 1.04278 1.7759e-06 Final line search alpha, max atom move = 1 1.7759e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7834 | 3.7834 | 3.7834 | 0.0 | 81.03 Neigh | 0.3849 | 0.3849 | 0.3849 | 0.0 | 8.24 Comm | 0.090981 | 0.090981 | 0.090981 | 0.0 | 1.95 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.02 Other | | 0.4086 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490037 -455.83265 -455.83265 -264.3302 571.44672 0.13085747 -1364.5682 -455.83265 0 490100 -455.83686 -455.83686 -38.700629 48.696812 -48.958901 -115.8398 -455.83686 0 490200 -455.83701 -455.83701 -10.544107 -4.3604108 -18.699398 -8.572512 -455.83701 0 490300 -455.83702 -455.83702 -3.9499709 -1.2603559 -4.8645955 -5.7249611 -455.83702 0 490400 -455.83702 -455.83702 -0.005269618 -0.2768514 -0.75432777 1.0153703 -455.83702 0 490500 -455.83702 -455.83702 -0.17985612 -0.18182659 -0.23838266 -0.11935912 -455.83702 0 490600 -455.83702 -455.83702 0.26014319 0.2996454 0.45260949 0.028174665 -455.83702 0 490700 -455.83702 -455.83702 -0.0080933418 0.0027392258 0.044163972 -0.071183223 -455.83702 0 490800 -455.83702 -455.83702 -0.012564836 -0.021566821 -0.022041615 0.005913929 -455.83702 0 490881 -455.83702 -455.83702 1.4764556e-05 1.1219876e-05 1.7006669e-05 1.6067124e-05 -455.83702 0 Loop time of 8.726 on 1 procs for 844 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.832652539 -455.837017464 -455.837017464 Force two-norm initial, final = 1.26859 2.38053e-08 Force max component initial, final = 1.11742 1.39239e-08 Final line search alpha, max atom move = 1 1.39239e-08 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1593 | 7.1593 | 7.1593 | 0.0 | 82.05 Neigh | 0.7123 | 0.7123 | 0.7123 | 0.0 | 8.16 Comm | 0.25433 | 0.25433 | 0.25433 | 0.0 | 2.91 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0016401 | 0.0016401 | 0.0016401 | 0.0 | 0.02 Other | | 0.5981 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25073 ave 25073 max 25073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25073 Ave neighs/atom = 216.147 Neighbor list builds = 144 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490881 -455.98697 -455.98697 -225.41851 687.12791 4.331502 -1367.7149 -455.98697 0 490900 -455.99126 -455.99126 24.141757 -206.50588 -50.452443 329.38359 -455.99126 0 491000 -455.99219 -455.99219 -1.5538408 -25.760055 10.922575 10.175958 -455.99219 0 491100 -455.99222 -455.99222 -0.46287606 -4.7190237 1.9350006 1.3953949 -455.99222 0 491200 -455.99222 -455.99222 3.1215152 2.417246 5.6738591 1.2734406 -455.99222 0 491300 -455.99222 -455.99222 0.23161539 0.2773432 0.46882228 -0.051319298 -455.99222 0 491400 -455.99222 -455.99222 -0.55111152 -0.56433248 -1.0675119 -0.021490178 -455.99222 0 491500 -455.99222 -455.99222 0.031631193 0.0068546113 0.032175634 0.055863336 -455.99222 0 491600 -455.99222 -455.99222 -0.0013291338 -0.025690329 0.026170992 -0.0044680637 -455.99222 0 491700 -455.99222 -455.99222 -1.4955447e-05 -5.3735997e-05 -5.7597908e-05 6.6467564e-05 -455.99222 0 491800 -455.99222 -455.99222 -7.2849176e-08 -3.2074434e-08 -2.5649011e-07 7.0017019e-08 -455.99222 0 491900 -455.99222 -455.99222 5.8598607e-10 -2.3594019e-08 7.3111785e-09 1.8040799e-08 -455.99222 0 491913 -455.99222 -455.99222 5.1079249e-09 2.343298e-08 -1.0405478e-08 2.2962727e-09 -455.99222 0 Loop time of 10.2367 on 1 procs for 1032 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.986971309 -455.992220582 -455.992220582 Force two-norm initial, final = 1.31628 2.14977e-11 Force max component initial, final = 1.11973 1.91751e-11 Final line search alpha, max atom move = 1 1.91751e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1593 | 8.1593 | 8.1593 | 0.0 | 79.71 Neigh | 0.35434 | 0.35434 | 0.35434 | 0.0 | 3.46 Comm | 0.43224 | 0.43224 | 0.43224 | 0.0 | 4.22 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.01834 | 0.01834 | 0.01834 | 0.0 | 0.18 Other | | 1.272 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491913 -456.14574 -456.14574 -293.77276 519.28116 2.6120581 -1403.2115 -456.14574 0 492000 -456.15112 -456.15112 5.5843595 9.6523413 -0.37488407 7.4756212 -456.15112 0 492100 -456.15117 -456.15117 -4.2316909 -3.2793013 -3.0040565 -6.4117149 -456.15117 0 492200 -456.15117 -456.15117 -0.39754977 -2.2344543 -0.61060069 1.6524057 -456.15117 0 492300 -456.15117 -456.15117 0.070611433 0.10188243 -0.28647082 0.39642269 -456.15117 0 492400 -456.15117 -456.15117 0.11785915 0.12690119 -0.14423901 0.37091528 -456.15117 0 492500 -456.15117 -456.15117 0.24557851 0.48050824 0.25359291 0.0026343842 -456.15117 0 492600 -456.15117 -456.15117 -0.019920907 -0.0090423596 -0.020622422 -0.03009794 -456.15117 0 492607 -456.15117 -456.15117 -0.018394375 -0.0075509192 0.026433703 -0.074065909 -456.15117 0 Loop time of 7.07841 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 = -456.145742796 -456.151170816 -456.151170816 Force two-norm initial, final = 1.29334 7.43309e-05 Force max component initial, final = 1.14853 6.06324e-05 Final line search alpha, max atom move = 1 6.06324e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7548 | 5.7548 | 5.7548 | 0.0 | 81.30 Neigh | 0.42215 | 0.42215 | 0.42215 | 0.0 | 5.96 Comm | 0.30435 | 0.30435 | 0.30435 | 0.0 | 4.30 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.021708 | 0.021708 | 0.021708 | 0.0 | 0.31 Other | | 0.5752 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492607 -456.29875 -456.29875 -342.22267 574.37621 -141.29082 -1459.7534 -456.29875 0 492700 -456.30414 -456.30414 -63.358495 -115.49459 19.704223 -94.285121 -456.30414 0 492800 -456.30424 -456.30424 -0.61755762 -0.036857292 -0.88110446 -0.9347111 -456.30424 0 492900 -456.30424 -456.30424 0.63599664 1.6470125 0.72221048 -0.46123309 -456.30424 0 493000 -456.30424 -456.30424 -0.032532768 0.052529465 -0.1823737 0.032245928 -456.30424 0 493100 -456.30424 -456.30424 -0.0088268515 0.031868944 -0.037029485 -0.021320013 -456.30424 0 493200 -456.30424 -456.30424 -0.006797895 -0.011382157 -0.0094108281 0.00039929943 -456.30424 0 493300 -456.30424 -456.30424 -0.00015395825 0.0018577892 0.00015707046 -0.0024767344 -456.30424 0 493400 -456.30424 -456.30424 4.3893908e-07 5.5346634e-07 2.4071044e-07 5.2264046e-07 -456.30424 0 493500 -456.30424 -456.30424 4.0114828e-09 -1.9037052e-08 1.5050137e-08 1.6021364e-08 -456.30424 0 493539 -456.30424 -456.30424 -5.428381e-09 -1.4526207e-08 3.9353012e-09 -5.6942371e-09 -456.30424 0 Loop time of 9.36206 on 1 procs for 932 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 = -456.298749196 -456.304236987 -456.304236987 Force two-norm initial, final = 1.35023 1.33998e-11 Force max component initial, final = 1.19454 1.18805e-11 Final line search alpha, max atom move = 1 1.18805e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.546 | 7.546 | 7.546 | 0.0 | 80.60 Neigh | 0.54636 | 0.54636 | 0.54636 | 0.0 | 5.84 Comm | 0.36586 | 0.36586 | 0.36586 | 0.0 | 3.91 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.018196 | 0.018196 | 0.018196 | 0.0 | 0.19 Other | | 0.8853 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493539 -456.43495 -456.43495 -240.67303 492.49566 -15.339495 -1199.1752 -456.43495 0 493600 -456.43891 -456.43891 -83.622309 -14.842049 -132.18705 -103.83783 -456.43891 0 493700 -456.43897 -456.43897 0.24646525 3.3557893 -3.0664637 0.45007021 -456.43897 0 493800 -456.43898 -456.43898 0.38428393 0.23224026 1.0656193 -0.14500781 -456.43898 0 493900 -456.43898 -456.43898 -0.097401126 -0.31343047 -0.19997474 0.22120183 -456.43898 0 494000 -456.43898 -456.43898 -0.0020415397 0.012015397 -0.022288859 0.004148842 -456.43898 0 494100 -456.43898 -456.43898 -0.00028327777 0.00070260864 -0.0007880158 -0.00076442615 -456.43898 0 494200 -456.43898 -456.43898 -2.2317169e-05 0.00017304192 -0.00013858173 -0.00010141169 -456.43898 0 494276 -456.43898 -456.43898 3.5425786e-07 1.8238578e-06 -1.0650355e-06 3.0395122e-07 -456.43898 0 Loop time of 7.30839 on 1 procs for 737 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 = -456.434951435 -456.438976211 -456.438976211 Force two-norm initial, final = 1.1174 2.62069e-09 Force max component initial, final = 0.981032 1.49147e-09 Final line search alpha, max atom move = 1 1.49147e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8168 | 5.8168 | 5.8168 | 0.0 | 79.59 Neigh | 0.28139 | 0.28139 | 0.28139 | 0.0 | 3.85 Comm | 0.38183 | 0.38183 | 0.38183 | 0.0 | 5.22 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0014439 | 0.0014439 | 0.0014439 | 0.0 | 0.02 Other | | 0.8267 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494276 -456.54105 -456.54105 -20.932555 511.8452 73.800339 -648.44321 -456.54105 0 494300 -456.5429 -456.5429 3.2689867 -43.281749 73.133873 -20.045164 -456.5429 0 494400 -456.54304 -456.54304 -38.70827 -53.029352 -16.073712 -47.021747 -456.54304 0 494500 -456.54306 -456.54306 7.3932669 8.7933256 16.767341 -3.3808659 -456.54306 0 494600 -456.54306 -456.54306 -1.1318798 -4.5932871 -2.0747781 3.2724258 -456.54306 0 494700 -456.54306 -456.54306 0.0010536206 -0.0019547616 0.0013577736 0.0037578498 -456.54306 0 494800 -456.54306 -456.54306 2.1902548e-05 -8.6004827e-05 0.00030947956 -0.00015776709 -456.54306 0 494900 -456.54306 -456.54306 2.7346693e-05 3.6932759e-05 8.6428125e-06 3.6464507e-05 -456.54306 0 495000 -456.54306 -456.54306 2.112174e-06 3.5125932e-06 1.6424115e-06 1.1815171e-06 -456.54306 0 495055 -456.54306 -456.54306 -1.8573627e-08 8.0585847e-07 -5.3233685e-07 -3.292425e-07 -456.54306 0 Loop time of 7.79895 on 1 procs for 779 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 = -456.541046337 -456.54306414 -456.54306414 Force two-norm initial, final = 0.727354 8.50014e-10 Force max component initial, final = 0.53039 6.58993e-10 Final line search alpha, max atom move = 1 6.58993e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4263 | 6.4263 | 6.4263 | 0.0 | 82.40 Neigh | 0.42979 | 0.42979 | 0.42979 | 0.0 | 5.51 Comm | 0.34843 | 0.34843 | 0.34843 | 0.0 | 4.47 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0015354 | 0.0015354 | 0.0015354 | 0.0 | 0.02 Other | | 0.5926 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495055 -456.60841 -456.60841 -104.62322 188.40722 112.82796 -615.10485 -456.60841 0 495100 -456.6093 -456.6093 -37.796176 -8.7330522 -80.757924 -23.897552 -456.6093 0 495200 -456.60937 -456.60937 -1.3156816 -1.2370222 -1.6746923 -1.0353304 -456.60937 0 495300 -456.60937 -456.60937 -1.7442042 -1.6686238 -1.783762 -1.7802267 -456.60937 0 495400 -456.60937 -456.60937 -0.63635584 -0.70815208 0.032235371 -1.2331508 -456.60937 0 495500 -456.60937 -456.60937 0.23717062 0.24622617 0.23651885 0.22876686 -456.60937 0 495600 -456.60937 -456.60937 -0.0020831484 0.025085432 -0.001805265 -0.029529612 -456.60937 0 495700 -456.60937 -456.60937 -0.02265853 -0.023205395 -0.021366535 -0.02340366 -456.60937 0 495779 -456.60937 -456.60937 0.0049170735 0.0082611081 0.0010527452 0.0054373671 -456.60937 0 Loop time of 7.07649 on 1 procs for 724 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 = -456.608411874 -456.609371389 -456.609371389 Force two-norm initial, final = 0.561045 1.2848e-05 Force max component initial, final = 0.503108 6.75587e-06 Final line search alpha, max atom move = 1 6.75587e-06 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8919 | 5.8919 | 5.8919 | 0.0 | 83.26 Neigh | 0.21003 | 0.21003 | 0.21003 | 0.0 | 2.97 Comm | 0.3558 | 0.3558 | 0.3558 | 0.0 | 5.03 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.0014071 | 0.0014071 | 0.0014071 | 0.0 | 0.02 Other | | 0.6171 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495779 -456.6304 -456.6304 113.13633 25.630424 174.0665 139.71206 -456.6304 0 495800 -456.63046 -456.63046 14.657801 22.767168 20.122691 1.0835443 -456.63046 0 495900 -456.63048 -456.63048 3.088299 2.5655219 5.2570305 1.4423447 -456.63048 0 496000 -456.63048 -456.63048 -0.096656379 1.6846699 1.8423755 -3.8170146 -456.63048 0 496100 -456.63048 -456.63048 -1.2137694 -0.44742921 -1.3573114 -1.8365677 -456.63048 0 496200 -456.63048 -456.63048 0.3523524 0.27619557 0.2396986 0.54116302 -456.63048 0 496300 -456.63048 -456.63048 0.34521182 0.27587081 -0.061107728 0.82087239 -456.63048 0 496400 -456.63048 -456.63048 -0.14745854 -0.11029981 -0.23856656 -0.093509254 -456.63048 0 496444 -456.63048 -456.63048 0.0072347413 0.015054128 -0.072478094 0.07912819 -456.63048 0 Loop time of 6.36287 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 = -456.630395682 -456.630479597 -456.630479597 Force two-norm initial, final = 0.190539 9.32397e-05 Force max component initial, final = 0.142363 6.47184e-05 Final line search alpha, max atom move = 1 6.47184e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3075 | 5.3075 | 5.3075 | 0.0 | 83.41 Neigh | 0.12123 | 0.12123 | 0.12123 | 0.0 | 1.91 Comm | 0.24867 | 0.24867 | 0.24867 | 0.0 | 3.91 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0013473 | 0.0013473 | 0.0013473 | 0.0 | 0.02 Other | | 0.6839 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496444 -456.60606 -456.60606 -14.995284 -370.41807 167.99284 157.43938 -456.60606 0 496500 -456.6062 -456.6062 -6.0649972 -15.317639 4.8246962 -7.7020487 -456.6062 0 496600 -456.6062 -456.6062 0.72750323 0.86659944 0.70390882 0.61200143 -456.6062 0 496700 -456.6062 -456.6062 0.11107012 0.54802216 -0.27953164 0.06471984 -456.6062 0 496800 -456.6062 -456.6062 -0.11760368 -1.3799801 1.0298882 -0.0027191212 -456.6062 0 496900 -456.6062 -456.6062 -0.014167425 -0.1360816 0.13998043 -0.046401112 -456.6062 0 497000 -456.6062 -456.6062 -0.0049008468 -0.0015553651 -0.0086685147 -0.0044786605 -456.6062 0 497100 -456.6062 -456.6062 -0.00011116315 -0.00018484509 -0.0001029795 -4.5664867e-05 -456.6062 0 497200 -456.6062 -456.6062 -2.2758202e-06 -4.9778765e-06 4.5980588e-07 -2.30939e-06 -456.6062 0 497300 -456.6062 -456.6062 -9.3139092e-09 1.4471263e-08 -5.6227981e-08 1.381499e-08 -456.6062 0 497354 -456.6062 -456.6062 -4.3648465e-09 -8.4147627e-09 1.2340177e-08 -1.7019954e-08 -456.6062 0 Loop time of 8.68332 on 1 procs for 910 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 = -456.606055414 -456.606199356 -456.606199356 Force two-norm initial, final = 0.363173 2.26088e-11 Force max component initial, final = 0.302972 1.39202e-11 Final line search alpha, max atom move = 1 1.39202e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4575 | 7.4575 | 7.4575 | 0.0 | 85.88 Neigh | 0.11861 | 0.11861 | 0.11861 | 0.0 | 1.37 Comm | 0.23673 | 0.23673 | 0.23673 | 0.0 | 2.73 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.0017629 | 0.0017629 | 0.0017629 | 0.0 | 0.02 Other | | 0.8684 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497354 -456.54239 -456.54239 63.680441 -582.15783 168.14666 605.0525 -456.54239 0 497400 -456.54338 -456.54338 10.21646 13.624163 10.36384 6.6613774 -456.54338 0 497500 -456.54342 -456.54342 4.1992285 14.154696 0.10783601 -1.664847 -456.54342 0 497600 -456.54343 -456.54343 -0.32941634 5.7148317 -6.804855 0.1017742 -456.54343 0 497700 -456.54343 -456.54343 1.8472634 3.5925947 -0.21885783 2.1680532 -456.54343 0 497800 -456.54343 -456.54343 -0.075470337 -0.093332344 -0.033330751 -0.099747915 -456.54343 0 497900 -456.54343 -456.54343 0.00049289079 4.2606827e-05 0.0061118811 -0.0046758155 -456.54343 0 497918 -456.54343 -456.54343 -0.00037219413 0.0045993477 -0.0020311019 -0.0036848281 -456.54343 0 Loop time of 5.74832 on 1 procs for 564 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 = -456.542387006 -456.54343261 -456.54343261 Force two-norm initial, final = 0.721971 5.29887e-06 Force max component initial, final = 0.49488 3.76292e-06 Final line search alpha, max atom move = 1 3.76292e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5862 | 4.5862 | 4.5862 | 0.0 | 79.78 Neigh | 0.43568 | 0.43568 | 0.43568 | 0.0 | 7.58 Comm | 0.27159 | 0.27159 | 0.27159 | 0.0 | 4.72 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.02 Other | | 0.4535 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497918 -456.44865 -456.44865 252.84062 -545.4599 290.75918 1013.2226 -456.44865 0 498000 -456.45099 -456.45099 8.9301835 5.7213621 13.887016 7.1821725 -456.45099 0 498100 -456.451 -456.451 5.0706575 5.2674461 7.7061344 2.238392 -456.451 0 498200 -456.451 -456.451 -0.12170536 0.57345638 -0.57854186 -0.3600306 -456.451 0 498300 -456.451 -456.451 0.001192781 -0.0083166711 -0.014063304 0.025958318 -456.451 0 498400 -456.451 -456.451 2.1650653e-05 9.4115241e-05 8.3799429e-05 -0.00011296271 -456.451 0 498457 -456.451 -456.451 -0.00050996738 -0.00032099806 -0.00027210484 -0.00093679923 -456.451 0 Loop time of 5.41759 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 = -456.448650452 -456.450998636 -456.450998636 Force two-norm initial, final = 1.00706 8.45771e-07 Force max component initial, final = 0.828762 7.66169e-07 Final line search alpha, max atom move = 1 7.66169e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3183 | 4.3183 | 4.3183 | 0.0 | 79.71 Neigh | 0.33808 | 0.33808 | 0.33808 | 0.0 | 6.24 Comm | 0.18778 | 0.18778 | 0.18778 | 0.0 | 3.47 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.00 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.02 Other | | 0.5722 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498457 -456.33545 -456.33545 297.38857 -595.5299 318.78154 1168.9141 -456.33545 0 498500 -456.33853 -456.33853 -53.517423 -38.275771 -51.827283 -70.449215 -456.33853 0 498600 -456.33867 -456.33867 5.2082764 1.8512321 24.37602 -10.602423 -456.33867 0 498700 -456.33867 -456.33867 0.66076327 0.58707555 0.63158428 0.76362999 -456.33867 0 498800 -456.33867 -456.33867 1.8203794 1.7611039 1.6550152 2.0450192 -456.33867 0 498900 -456.33867 -456.33867 -0.017017524 -0.0088552274 -0.18640292 0.14420557 -456.33867 0 499000 -456.33867 -456.33867 0.0010880272 -0.00029944448 0.011336386 -0.0077728594 -456.33867 0 499100 -456.33867 -456.33867 0.0001529236 0.00025141498 -2.0474838e-05 0.00022783065 -456.33867 0 499139 -456.33867 -456.33867 6.5511284e-05 6.6613685e-05 7.4642856e-05 5.5277312e-05 -456.33867 0 Loop time of 6.76665 on 1 procs for 682 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.335445836 -456.338672966 -456.338672966 Force two-norm initial, final = 1.15079 9.61062e-08 Force max component initial, final = 0.956254 6.10653e-08 Final line search alpha, max atom move = 1 6.10653e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5934 | 5.5934 | 5.5934 | 0.0 | 82.66 Neigh | 0.26055 | 0.26055 | 0.26055 | 0.0 | 3.85 Comm | 0.29745 | 0.29745 | 0.29745 | 0.0 | 4.40 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.00 Modify | 0.001354 | 0.001354 | 0.001354 | 0.0 | 0.02 Other | | 0.6136 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499139 -456.21314 -456.21314 258.34454 -775.07664 297.27213 1252.8381 -456.21314 0 499200 -456.21667 -456.21667 -41.762767 -45.450464 -30.14528 -49.692558 -456.21667 0 499300 -456.21676 -456.21676 3.8083141 10.064332 1.2486157 0.11199496 -456.21676 0 499400 -456.21676 -456.21676 -0.2170279 -0.044502286 0.44177293 -1.0483543 -456.21676 0 499500 -456.21676 -456.21676 -0.19175729 -0.24165605 -0.22127604 -0.11233977 -456.21676 0 499600 -456.21676 -456.21676 0.055268491 0.03813069 0.073317217 0.054357565 -456.21676 0 499700 -456.21676 -456.21676 5.6041353e-05 7.3247299e-05 1.265905e-05 8.2217711e-05 -456.21676 0 499800 -456.21676 -456.21676 2.6516392e-07 4.8649134e-08 2.5445245e-07 4.9239018e-07 -456.21676 0 499900 -456.21676 -456.21676 -4.7972832e-08 -5.366158e-08 -8.6502626e-08 -3.7542902e-09 -456.21676 0 499988 -456.21676 -456.21676 -1.6215868e-08 -1.6114095e-10 2.3783514e-08 -7.2269977e-08 -456.21676 0 Loop time of 8.42316 on 1 procs for 849 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 = -456.213139571 -456.216757511 -456.216757511 Force two-norm initial, final = 1.2765 6.24213e-11 Force max component initial, final = 1.0251 5.9124e-11 Final line search alpha, max atom move = 1 5.9124e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8876 | 6.8876 | 6.8876 | 0.0 | 81.77 Neigh | 0.44022 | 0.44022 | 0.44022 | 0.0 | 5.23 Comm | 0.26635 | 0.26635 | 0.26635 | 0.0 | 3.16 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.042407 | 0.042407 | 0.042407 | 0.0 | 0.50 Other | | 0.7863 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499988 -456.09141 -456.09141 262.19374 -745.13038 278.74183 1252.9698 -456.09141 0 500000 -456.09431 -456.09431 30.059508 -131.97126 328.53649 -106.3867 -456.09431 0 500100 -456.09492 -456.09492 -1.435372 -0.69816231 -2.2645297 -1.3434239 -456.09492 0 500200 -456.09492 -456.09492 0.95060877 0.26859199 -0.82756775 3.4108021 -456.09492 0 500300 -456.09492 -456.09492 0.21004874 -0.031278222 0.52810283 0.13332163 -456.09492 0 500400 -456.09492 -456.09492 -0.020871768 -0.015410077 0.11739848 -0.16460371 -456.09492 0 500500 -456.09492 -456.09492 -0.0049109098 0.0017191893 -0.0088948707 -0.0075570479 -456.09492 0 500600 -456.09492 -456.09492 -0.00070890504 -0.0017337198 0.00035808098 -0.00075107625 -456.09492 0 500700 -456.09492 -456.09492 -4.1029567e-07 -1.0799991e-06 -3.7476731e-07 2.238794e-07 -456.09492 0 500800 -456.09492 -456.09492 1.1671778e-08 1.1279615e-08 5.7130691e-09 1.802265e-08 -456.09492 0 500833 -456.09492 -456.09492 3.9811518e-09 3.7715029e-09 2.5018668e-09 5.6700858e-09 -456.09492 0 Loop time of 8.22812 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.091409618 -456.094923759 -456.094923759 Force two-norm initial, final = 1.26099 7.63477e-12 Force max component initial, final = 1.02537 4.63951e-12 Final line search alpha, max atom move = 1 4.63951e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8468 | 6.8468 | 6.8468 | 0.0 | 83.21 Neigh | 0.26325 | 0.26325 | 0.26325 | 0.0 | 3.20 Comm | 0.37083 | 0.37083 | 0.37083 | 0.0 | 4.51 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0016661 | 0.0016661 | 0.0016661 | 0.0 | 0.02 Other | | 0.7452 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500833 -455.97963 -455.97963 275.44156 -524.31122 178.38746 1172.2484 -455.97963 0 500900 -455.98257 -455.98257 3.398289 3.5515613 -0.14966457 6.7929702 -455.98257 0 501000 -455.98261 -455.98261 -0.54447407 1.5073228 -0.024535453 -3.1162096 -455.98261 0 501100 -455.98261 -455.98261 0.39149332 0.30905121 0.34993085 0.51549792 -455.98261 0 501200 -455.98261 -455.98261 0.0028037971 0.006756932 0.0091614423 -0.0075069831 -455.98261 0 501226 -455.98261 -455.98261 -0.0058151965 0.0060156368 0.0056593371 -0.029120563 -455.98261 0 Loop time of 3.98398 on 1 procs for 393 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 = -455.979634786 -455.982610836 -455.982610836 Force two-norm initial, final = 1.10665 3.39813e-05 Force max component initial, final = 0.959477 2.38327e-05 Final line search alpha, max atom move = 1 2.38327e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.123 | 3.123 | 3.123 | 0.0 | 78.39 Neigh | 0.2612 | 0.2612 | 0.2612 | 0.0 | 6.56 Comm | 0.06505 | 0.06505 | 0.06505 | 0.0 | 1.63 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.00 Modify | 0.021219 | 0.021219 | 0.021219 | 0.0 | 0.53 Other | | 0.5133 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 53 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501226 -455.88496 -455.88496 176.34216 -590.89746 132.23344 987.69049 -455.88496 0 501300 -455.88702 -455.88702 40.546509 56.55983 97.212569 -32.132872 -455.88702 0 501400 -455.88705 -455.88705 0.12076452 0.25199933 -0.0282736 0.13856783 -455.88705 0 501500 -455.88705 -455.88705 0.23376676 -0.020361451 -0.29276476 1.0144265 -455.88705 0 501600 -455.88705 -455.88705 -0.00013166118 -0.00035118626 0.00044587093 -0.0004896682 -455.88705 0 501700 -455.88705 -455.88705 -1.2817384e-05 -8.5805906e-06 -1.6850843e-05 -1.302072e-05 -455.88705 0 501800 -455.88705 -455.88705 9.3000591e-08 -1.0883913e-07 5.1517015e-07 -1.2732925e-07 -455.88705 0 501817 -455.88705 -455.88705 -6.6692047e-08 9.7448791e-09 -1.1368148e-07 -9.613954e-08 -455.88705 0 Loop time of 5.8025 on 1 procs for 591 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 = -455.884962934 -455.887054958 -455.887054958 Force two-norm initial, final = 0.983855 1.32892e-10 Force max component initial, final = 0.808563 9.30688e-11 Final line search alpha, max atom move = 1 9.30688e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.977 | 4.977 | 4.977 | 0.0 | 85.77 Neigh | 0.21417 | 0.21417 | 0.21417 | 0.0 | 3.69 Comm | 0.11556 | 0.11556 | 0.11556 | 0.0 | 1.99 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.02 Other | | 0.4944 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501817 -455.81005 -455.81005 166.86456 -440.07297 155.70016 784.96649 -455.81005 0 501900 -455.81132 -455.81132 -16.450454 15.202498 -40.273517 -24.280344 -455.81132 0 502000 -455.81135 -455.81135 -0.87505707 -2.6871005 -0.30922364 0.37115288 -455.81135 0 502100 -455.81135 -455.81135 -0.79354803 -0.75763388 -1.204112 -0.41889825 -455.81135 0 502200 -455.81135 -455.81135 0.31944245 0.21143046 0.47250836 0.27438852 -455.81135 0 502300 -455.81135 -455.81135 -0.017967926 -0.20715269 0.079930803 0.073318106 -455.81135 0 502326 -455.81135 -455.81135 -0.0032025801 -0.0076081365 0.014969594 -0.016969198 -455.81135 0 Loop time of 5.23836 on 1 procs for 509 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.810047004 -455.811350373 -455.811350373 Force two-norm initial, final = 0.775573 2.25624e-05 Force max component initial, final = 0.642684 1.38924e-05 Final line search alpha, max atom move = 1 1.38924e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2791 | 4.2791 | 4.2791 | 0.0 | 81.69 Neigh | 0.39815 | 0.39815 | 0.39815 | 0.0 | 7.60 Comm | 0.12666 | 0.12666 | 0.12666 | 0.0 | 2.42 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.02 Other | | 0.4333 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502326 -455.75807 -455.75807 118.5447 -287.10818 107.03551 535.70677 -455.75807 0 502400 -455.75866 -455.75866 1.8572848 2.6925012 1.5780827 1.3012705 -455.75866 0 502500 -455.75866 -455.75866 -3.1659933 -3.2491541 -4.1394059 -2.1094198 -455.75866 0 502600 -455.75866 -455.75866 -0.53890689 -0.11229028 -0.81264748 -0.69178292 -455.75866 0 502700 -455.75866 -455.75866 0.36291973 0.2668343 0.52488113 0.29704375 -455.75866 0 502800 -455.75866 -455.75866 0.19180999 -0.1012967 0.3905743 0.28615236 -455.75866 0 502900 -455.75866 -455.75866 0.004010243 0.011987623 -0.0012493373 0.0012924429 -455.75866 0 503000 -455.75866 -455.75866 5.6506639e-05 -0.00018875122 4.170273e-05 0.00031656841 -455.75866 0 503100 -455.75866 -455.75866 -8.295258e-09 -1.9187558e-08 8.4120779e-09 -1.4110294e-08 -455.75866 0 503200 -455.75866 -455.75866 -1.1141583e-08 -1.4543035e-08 -8.5881747e-09 -1.029354e-08 -455.75866 0 503207 -455.75866 -455.75866 -2.0821032e-10 -3.6362882e-09 1.0080031e-08 -7.0683733e-09 -455.75866 0 Loop time of 8.53719 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 = -455.758065365 -455.758664747 -455.758664747 Force two-norm initial, final = 0.524032 1.52885e-11 Force max component initial, final = 0.438655 8.25416e-12 Final line search alpha, max atom move = 1 8.25416e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2008 | 7.2008 | 7.2008 | 0.0 | 84.35 Neigh | 0.22934 | 0.22934 | 0.22934 | 0.0 | 2.69 Comm | 0.26618 | 0.26618 | 0.26618 | 0.0 | 3.12 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.0017748 | 0.0017748 | 0.0017748 | 0.0 | 0.02 Other | | 0.8387 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503207 -455.73081 -455.73081 97.48509 -82.564765 98.249243 276.77079 -455.73081 0 503300 -455.73097 -455.73097 0.46183511 -0.3639226 0.23585244 1.5135755 -455.73097 0 503400 -455.73097 -455.73097 0.17635203 0.8186017 1.6540805 -1.9436261 -455.73097 0 503500 -455.73097 -455.73097 -0.1571182 -0.24842686 -0.2408066 0.01787884 -455.73097 0 503599 -455.73097 -455.73097 -8.369542e-05 -0.001141903 0.0010551284 -0.00016431165 -455.73097 0 Loop time of 3.81462 on 1 procs for 392 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 = -455.730809686 -455.730966245 -455.730966245 Force two-norm initial, final = 0.259397 2.84204e-06 Force max component initial, final = 0.226648 9.35191e-07 Final line search alpha, max atom move = 1 9.35191e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4031 | 3.4031 | 3.4031 | 0.0 | 89.21 Neigh | 0.055296 | 0.055296 | 0.055296 | 0.0 | 1.45 Comm | 0.13603 | 0.13603 | 0.13603 | 0.0 | 3.57 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.02 Other | | 0.2193 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503599 -455.73102 -455.73102 -89.449753 -15.434347 -47.837234 -205.07768 -455.73102 0 503600 -455.73102 -455.73102 24.174127 45.363328 31.736337 -4.5772839 -455.73102 0 503700 -455.73115 -455.73115 -4.329207 -19.32228 -0.85040487 7.1850636 -455.73115 0 503800 -455.73116 -455.73116 12.091723 11.540255 6.6059482 18.128965 -455.73116 0 503900 -455.73117 -455.73117 0.52197825 -1.111253 0.44127328 2.2359144 -455.73117 0 504000 -455.73117 -455.73117 0.016468655 -0.065124624 0.14722261 -0.032692022 -455.73117 0 504051 -455.73117 -455.73117 -0.00036954892 -0.00011674304 -0.00080384991 -0.00018805382 -455.73117 0 Loop time of 4.85814 on 1 procs for 452 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 = -455.731017518 -455.731166308 -455.731166308 Force two-norm initial, final = 0.177468 2.03653e-06 Force max component initial, final = 0.167949 6.58268e-07 Final line search alpha, max atom move = 1 6.58268e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6005 | 3.6005 | 3.6005 | 0.0 | 74.11 Neigh | 0.60798 | 0.60798 | 0.60798 | 0.0 | 12.51 Comm | 0.15387 | 0.15387 | 0.15387 | 0.0 | 3.17 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.02 Other | | 0.4947 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504051 -455.75829 -455.75829 -116.24904 88.916814 -60.637378 -377.02655 -455.75829 0 504100 -455.75857 -455.75857 2.4797695 -40.183532 31.625422 15.997419 -455.75857 0 504200 -455.75859 -455.75859 -2.0106235 0.34639274 -1.5794839 -4.7987794 -455.75859 0 504300 -455.75859 -455.75859 -0.86217672 -3.8936162 0.32026167 0.98682438 -455.75859 0 504400 -455.75859 -455.75859 -0.67474445 -1.1992637 -1.1816196 0.35664993 -455.75859 0 504500 -455.75859 -455.75859 -0.16064963 -0.15454764 -0.22856504 -0.098836218 -455.75859 0 504551 -455.75859 -455.75859 -0.0094026248 0.0046641847 -0.013158092 -0.019713967 -455.75859 0 Loop time of 5.02329 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 = -455.758288902 -455.758592264 -455.758592264 Force two-norm initial, final = 0.334346 4.86312e-05 Force max component initial, final = 0.308744 1.61438e-05 Final line search alpha, max atom move = 1 1.61438e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.963 | 3.963 | 3.963 | 0.0 | 78.89 Neigh | 0.3482 | 0.3482 | 0.3482 | 0.0 | 6.93 Comm | 0.10801 | 0.10801 | 0.10801 | 0.0 | 2.15 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.02 Other | | 0.6029 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25053 ave 25053 max 25053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25053 Ave neighs/atom = 215.974 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504551 -455.81255 -455.81255 -143.75259 397.81175 -71.451395 -757.61814 -455.81255 0 504600 -455.81343 -455.81343 -23.759617 -69.790699 21.719985 -23.208136 -455.81343 0 504700 -455.81353 -455.81353 3.9902192 -4.339685 10.980422 5.3299206 -455.81353 0 504800 -455.81354 -455.81354 -0.70496055 4.2859045 -13.218606 6.8178193 -455.81354 0 504900 -455.81354 -455.81354 -0.79246155 -0.19765987 -1.4465599 -0.73316487 -455.81354 0 505000 -455.81354 -455.81354 0.054937 -0.20094848 0.42064463 -0.054885155 -455.81354 0 505100 -455.81354 -455.81354 -0.093613987 0.0065077076 -0.17286675 -0.11448292 -455.81354 0 505200 -455.81354 -455.81354 -0.094520917 -0.34020009 -0.21029453 0.26693187 -455.81354 0 505300 -455.81354 -455.81354 0.032725307 0.10619696 -0.03941343 0.031392393 -455.81354 0 505400 -455.81354 -455.81354 5.5776373e-05 3.7484356e-06 -6.9551278e-05 0.00023313196 -455.81354 0 505500 -455.81354 -455.81354 1.5065841e-06 -4.8850013e-07 1.1908407e-06 3.8174118e-06 -455.81354 0 505550 -455.81354 -455.81354 3.2310737e-06 2.9475507e-06 2.5109609e-06 4.2347096e-06 -455.81354 0 Loop time of 9.85854 on 1 procs for 999 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.812547559 -455.813541123 -455.813541123 Force two-norm initial, final = 0.720595 4.90512e-09 Force max component initial, final = 0.620361 3.46774e-09 Final line search alpha, max atom move = 1 3.46774e-09 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3023 | 8.3023 | 8.3023 | 0.0 | 84.21 Neigh | 0.48122 | 0.48122 | 0.48122 | 0.0 | 4.88 Comm | 0.2992 | 0.2992 | 0.2992 | 0.0 | 3.03 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.042747 | 0.042747 | 0.042747 | 0.0 | 0.43 Other | | 0.7327 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25077 ave 25077 max 25077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25077 Ave neighs/atom = 216.181 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505550 -455.89207 -455.89207 -102.79383 543.06611 -116.25479 -735.19282 -455.89207 0 505600 -455.8934 -455.8934 1.4006123 2.0036467 -4.9200262 7.1182163 -455.8934 0 505700 -455.89344 -455.89344 -5.5270678 -5.6386325 -9.3018315 -1.6407394 -455.89344 0 505800 -455.89344 -455.89344 -0.17351272 0.83236268 -2.7183273 1.3654264 -455.89344 0 505900 -455.89345 -455.89345 -0.27499734 -0.29016571 -0.11349789 -0.42132844 -455.89345 0 506000 -455.89345 -455.89345 -0.032356247 -0.0096250709 -0.033483625 -0.053960045 -455.89345 0 506100 -455.89345 -455.89345 -0.20858524 -0.15270465 -0.29429283 -0.17875826 -455.89345 0 506161 -455.89345 -455.89345 0.081558113 0.027422208 0.051459094 0.16579304 -455.89345 0 Loop time of 6.10321 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 = -455.892069737 -455.893445248 -455.893445248 Force two-norm initial, final = 0.783898 0.000148073 Force max component initial, final = 0.601916 0.000135751 Final line search alpha, max atom move = 1 0.000135751 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8585 | 4.8585 | 4.8585 | 0.0 | 79.61 Neigh | 0.42354 | 0.42354 | 0.42354 | 0.0 | 6.94 Comm | 0.17993 | 0.17993 | 0.17993 | 0.0 | 2.95 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.00 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.02 Other | | 0.6399 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25093 ave 25093 max 25093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25093 Ave neighs/atom = 216.319 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506161 -455.99068 -455.99068 -172.93857 538.75896 -63.946982 -993.62767 -455.99068 0 506200 -455.99282 -455.99282 7.8860016 36.751303 -31.630003 18.536705 -455.99282 0 506300 -455.99294 -455.99294 -3.5031934 -6.3617311 -2.2118092 -1.9360399 -455.99294 0 506400 -455.99294 -455.99294 -2.3726696 -2.9616857 -0.47867888 -3.6776443 -455.99294 0 506500 -455.99294 -455.99294 0.014130581 0.18407843 0.028443547 -0.17013024 -455.99294 0 506600 -455.99294 -455.99294 -0.061049832 -0.043056122 -0.019444908 -0.12064846 -455.99294 0 506700 -455.99294 -455.99294 0.00023146752 0.002017237 0.012368654 -0.013691489 -455.99294 0 506778 -455.99294 -455.99294 -0.02303882 -0.021072387 -0.010758607 -0.037285465 -455.99294 0 Loop time of 6.06021 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 = -455.990683048 -455.992941009 -455.992941009 Force two-norm initial, final = 0.964369 3.76648e-05 Force max component initial, final = 0.813434 3.05275e-05 Final line search alpha, max atom move = 1 3.05275e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1792 | 5.1792 | 5.1792 | 0.0 | 85.46 Neigh | 0.18623 | 0.18623 | 0.18623 | 0.0 | 3.07 Comm | 0.24 | 0.24 | 0.24 | 0.0 | 3.96 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.021503 | 0.021503 | 0.021503 | 0.0 | 0.35 Other | | 0.433 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506778 -456.10542 -456.10542 -395.08918 470.22963 -345.69563 -1309.8016 -456.10542 0 506800 -456.10856 -456.10856 110.75085 164.70955 53.339853 114.20316 -456.10856 0 506900 -456.10901 -456.10901 3.2883879 9.194872 1.4629895 -0.79269768 -456.10901 0 507000 -456.10902 -456.10902 0.11942824 1.7407432 -1.2638363 -0.11862209 -456.10902 0 507100 -456.10902 -456.10902 0.22933318 -0.22997573 2.3037168 -1.3857415 -456.10902 0 507200 -456.10902 -456.10902 0.075034902 0.13792037 0.0896911 -0.0025067671 -456.10902 0 507300 -456.10902 -456.10902 -0.038535793 -0.032493121 -0.045112058 -0.038002199 -456.10902 0 507364 -456.10902 -456.10902 -0.0036220309 8.3370387e-05 -0.0051645582 -0.005784905 -456.10902 0 Loop time of 5.84841 on 1 procs for 586 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 = -456.105423042 -456.109020487 -456.109020487 Force two-norm initial, final = 1.21697 8.15274e-06 Force max component initial, final = 1.07213 4.73551e-06 Final line search alpha, max atom move = 1 4.73551e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7435 | 4.7435 | 4.7435 | 0.0 | 81.11 Neigh | 0.36194 | 0.36194 | 0.36194 | 0.0 | 6.19 Comm | 0.29213 | 0.29213 | 0.29213 | 0.0 | 5.00 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.02 Other | | 0.4494 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25105 ave 25105 max 25105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25105 Ave neighs/atom = 216.422 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507364 -456.23045 -456.23045 -381.91847 604.12162 -377.01036 -1372.8667 -456.23045 0 507400 -456.23409 -456.23409 -87.136184 -25.776372 -77.432562 -158.19962 -456.23409 0 507500 -456.23448 -456.23448 -1.1129602 -0.34230036 -1.3420452 -1.6545352 -456.23448 0 507600 -456.23449 -456.23449 -1.9073794 -1.2369794 -1.6134356 -2.8717232 -456.23449 0 507700 -456.23449 -456.23449 -0.74333754 -1.3681237 -0.14215249 -0.71973646 -456.23449 0 507800 -456.23449 -456.23449 0.23606537 0.72538823 -0.67458608 0.65739396 -456.23449 0 507900 -456.23449 -456.23449 0.00066436046 0.0032071984 -0.0038673057 0.0026531887 -456.23449 0 507927 -456.23449 -456.23449 -0.0008103028 -0.0017944351 0.0040268212 -0.0046632944 -456.23449 0 Loop time of 5.73523 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 = -456.230450462 -456.234489585 -456.234489585 Force two-norm initial, final = 1.31024 5.4591e-06 Force max component initial, final = 1.12347 3.81653e-06 Final line search alpha, max atom move = 1 3.81653e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7918 | 4.7918 | 4.7918 | 0.0 | 83.55 Neigh | 0.40281 | 0.40281 | 0.40281 | 0.0 | 7.02 Comm | 0.17062 | 0.17062 | 0.17062 | 0.0 | 2.97 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0011575 | 0.0011575 | 0.0011575 | 0.0 | 0.02 Other | | 0.3686 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507927 -456.35523 -456.35523 -252.13145 733.39433 -293.04235 -1196.7463 -456.35523 0 508000 -456.35866 -456.35866 -12.43694 -4.0138957 -25.955156 -7.3417669 -456.35866 0 508100 -456.35873 -456.35873 -5.9626305 -7.4523152 -17.018451 6.5828744 -456.35873 0 508200 -456.35873 -456.35873 -0.32362866 -1.6102795 1.37652 -0.73712646 -456.35873 0 508300 -456.35873 -456.35873 -0.29036954 -0.62379554 -1.1380865 0.89077342 -456.35873 0 508400 -456.35873 -456.35873 -0.038684525 -0.20385315 -0.14307533 0.2308749 -456.35873 0 508500 -456.35873 -456.35873 -0.0077157514 -0.024955758 0.015324216 -0.013515712 -456.35873 0 508550 -456.35873 -456.35873 -0.00048096897 0.00085477211 -0.00093317591 -0.0013645031 -456.35873 0 Loop time of 6.29328 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 = -456.355234619 -456.358729694 -456.358729694 Force two-norm initial, final = 1.21727 5.95688e-06 Force max component initial, final = 0.979103 1.15813e-06 Final line search alpha, max atom move = 1 1.15813e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1558 | 5.1558 | 5.1558 | 0.0 | 81.92 Neigh | 0.40564 | 0.40564 | 0.40564 | 0.0 | 6.45 Comm | 0.29994 | 0.29994 | 0.29994 | 0.0 | 4.77 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0012374 | 0.0012374 | 0.0012374 | 0.0 | 0.02 Other | | 0.4304 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508550 -456.4678 -456.4678 -288.85052 534.51934 -311.37658 -1089.6943 -456.4678 0 508600 -456.47088 -456.47088 16.819937 64.145044 -67.240154 53.554921 -456.47088 0 508700 -456.47113 -456.47113 -0.8090775 11.750466 -10.457395 -3.7203033 -456.47113 0 508800 -456.47114 -456.47114 3.7979362 2.2713762 6.1358975 2.9865349 -456.47114 0 508900 -456.47114 -456.47114 -0.33519752 -1.1833439 -0.072886372 0.25063774 -456.47114 0 509000 -456.47114 -456.47114 -0.28533158 0.35183924 -1.7058633 0.49802932 -456.47114 0 509100 -456.47114 -456.47114 -0.025840217 -0.11656226 0.20442695 -0.16538534 -456.47114 0 509200 -456.47114 -456.47114 -0.020372624 -0.12086921 0.055082286 0.0046690486 -456.47114 0 509300 -456.47114 -456.47114 -0.029872154 -0.015949995 -0.04393454 -0.029731926 -456.47114 0 509400 -456.47114 -456.47114 -5.4395643e-05 -0.00015814585 3.7867239e-05 -4.2908315e-05 -456.47114 0 509500 -456.47114 -456.47114 -8.8181498e-07 -6.0096378e-06 2.9486471e-06 4.1554582e-07 -456.47114 0 509513 -456.47114 -456.47114 3.5939745e-05 3.4897686e-05 4.5967193e-05 2.6954355e-05 -456.47114 0 Loop time of 9.55676 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.467800218 -456.471137937 -456.471137937 Force two-norm initial, final = 1.06777 5.49371e-08 Force max component initial, final = 0.891371 3.75978e-08 Final line search alpha, max atom move = 1 3.75978e-08 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2791 | 8.2791 | 8.2791 | 0.0 | 86.63 Neigh | 0.43328 | 0.43328 | 0.43328 | 0.0 | 4.53 Comm | 0.2162 | 0.2162 | 0.2162 | 0.0 | 2.26 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.022376 | 0.022376 | 0.022376 | 0.0 | 0.23 Other | | 0.6054 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 90 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509513 -456.55756 -456.55756 -145.05654 653.08774 -256.06465 -832.19271 -456.55756 0 509600 -456.55971 -456.55971 -5.1468914 -14.420217 -8.8949291 7.8744716 -456.55971 0 509700 -456.55975 -456.55975 -4.5995072 -15.950879 -5.2706047 7.4229619 -456.55975 0 509800 -456.55975 -456.55975 -1.298236 -1.0434665 -1.0366226 -1.8146188 -456.55975 0 509900 -456.55975 -456.55975 -0.33293816 -0.27632172 -0.41627633 -0.30621642 -456.55975 0 510000 -456.55975 -456.55975 0.086173581 0.058245226 0.11530272 0.084972795 -456.55975 0 510100 -456.55975 -456.55975 -0.10971131 -0.093943577 -0.13488217 -0.10030817 -456.55975 0 510200 -456.55975 -456.55975 0.020255956 0.033200518 0.0093173966 0.018249953 -456.55975 0 510300 -456.55975 -456.55975 -1.7220121e-05 -0.00028360702 -0.00021154025 0.00044348691 -456.55975 0 510400 -456.55975 -456.55975 -5.4508823e-08 1.1470314e-07 -3.7999622e-08 -2.4022999e-07 -456.55975 0 510500 -456.55975 -456.55975 1.2078909e-09 4.2872925e-10 4.5035792e-10 2.7445854e-09 -456.55975 0 510505 -456.55975 -456.55975 5.6577801e-10 9.2467603e-10 2.0609057e-09 -1.2882477e-09 -456.55975 0 Loop time of 9.83475 on 1 procs for 992 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.557560184 -456.559751643 -456.559751643 Force two-norm initial, final = 0.919764 3.5598e-12 Force max component initial, final = 0.680575 1.68543e-12 Final line search alpha, max atom move = 1 1.68543e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7514 | 7.7514 | 7.7514 | 0.0 | 78.82 Neigh | 0.42832 | 0.42832 | 0.42832 | 0.0 | 4.36 Comm | 0.36094 | 0.36094 | 0.36094 | 0.0 | 3.67 Output | 0.020728 | 0.020728 | 0.020728 | 0.0 | 0.21 Modify | 0.0019536 | 0.0019536 | 0.0019536 | 0.0 | 0.02 Other | | 1.271 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 89 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510505 -456.61312 -456.61312 -13.494087 595.88477 -209.38529 -426.98174 -456.61312 0 510600 -456.61377 -456.61377 -25.375278 -41.5268 -23.911508 -10.687526 -456.61377 0 510700 -456.61377 -456.61377 2.6589563 4.4511368 -0.99010383 4.515836 -456.61377 0 510800 -456.61377 -456.61377 -0.78331066 -1.5460542 0.049001262 -0.85287906 -456.61377 0 510900 -456.61377 -456.61377 1.1942294 4.5232268 -0.045705818 -0.89483284 -456.61377 0 511000 -456.61377 -456.61377 -0.082190503 -0.27166739 -0.36786236 0.39295823 -456.61377 0 511100 -456.61377 -456.61377 -0.0016744393 -0.0040007149 0.00037911846 -0.0014017215 -456.61377 0 511200 -456.61377 -456.61377 -4.2874344e-06 2.8945014e-05 -5.4728555e-05 1.2921238e-05 -456.61377 0 511260 -456.61377 -456.61377 -1.7729352e-07 -9.4834766e-07 2.2291117e-06 -1.8126446e-06 -456.61377 0 Loop time of 7.23526 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 = -456.61311647 -456.613774747 -456.613774747 Force two-norm initial, final = 0.638818 5.0575e-09 Force max component initial, final = 0.487248 1.82293e-09 Final line search alpha, max atom move = 1 1.82293e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0601 | 6.0601 | 6.0601 | 0.0 | 83.76 Neigh | 0.21026 | 0.21026 | 0.21026 | 0.0 | 2.91 Comm | 0.21316 | 0.21316 | 0.21316 | 0.0 | 2.95 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.00 Modify | 0.0015297 | 0.0015297 | 0.0015297 | 0.0 | 0.02 Other | | 0.7499 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511260 -456.6245 -456.6245 42.330449 336.06094 -184.04375 -25.025837 -456.6245 0 511300 -456.62455 -456.62455 -0.24403054 -0.60468576 -2.3992474 2.2718415 -456.62455 0 511400 -456.62455 -456.62455 -0.93643908 -0.74804327 -1.2439523 -0.81732166 -456.62455 0 511500 -456.62455 -456.62455 0.0045874907 0.41257835 -0.12476178 -0.2740541 -456.62455 0 511600 -456.62455 -456.62455 0.057860979 0.048841523 0.073658473 0.051082942 -456.62455 0 511700 -456.62455 -456.62455 3.7866173e-06 -0.0010095113 -0.00050883002 0.0015297011 -456.62455 0 511701 -456.62455 -456.62455 -0.00013758312 -0.00045994071 0.0002637878 -0.00021659645 -456.62455 0 Loop time of 4.19221 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 = -456.624497031 -456.624552479 -456.624552479 Force two-norm initial, final = 0.31632 4.72771e-07 Force max component initial, final = 0.274789 3.76042e-07 Final line search alpha, max atom move = 1 3.76042e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8405 | 3.8405 | 3.8405 | 0.0 | 91.61 Neigh | 0.027007 | 0.027007 | 0.027007 | 0.0 | 0.64 Comm | 0.084995 | 0.084995 | 0.084995 | 0.0 | 2.03 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.00 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.02 Other | | 0.2386 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511701 -456.58966 -456.58966 165.33438 1.2593629 -102.99091 597.73467 -456.58966 0 511800 -456.59026 -456.59026 3.1652066 22.449871 1.0880985 -14.042349 -456.59026 0 511900 -456.59027 -456.59027 0.93211183 10.854847 -7.1113642 -0.94714718 -456.59027 0 512000 -456.59027 -456.59027 0.92782597 1.9975958 0.53980387 0.24607825 -456.59027 0 512100 -456.59027 -456.59027 0.29237994 0.44966015 -0.18814537 0.61562505 -456.59027 0 512200 -456.59027 -456.59027 -0.0010962612 -0.0040945411 0.00067504889 0.00013070863 -456.59027 0 512300 -456.59027 -456.59027 -3.1678327e-05 -2.4368641e-05 -4.1169445e-05 -2.9496895e-05 -456.59027 0 512400 -456.59027 -456.59027 -9.4778012e-08 -5.375981e-08 6.1767528e-08 -2.9234176e-07 -456.59027 0 512485 -456.59027 -456.59027 -5.2579298e-09 -3.6158201e-09 -3.1777507e-09 -8.9802185e-09 -456.59027 0 Loop time of 7.60604 on 1 procs for 784 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 = -456.589657586 -456.590272744 -456.590272744 Force two-norm initial, final = 0.508424 1.22598e-11 Force max component initial, final = 0.488765 7.34261e-12 Final line search alpha, max atom move = 1 7.34261e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2952 | 6.2952 | 6.2952 | 0.0 | 82.77 Neigh | 0.2851 | 0.2851 | 0.2851 | 0.0 | 3.75 Comm | 0.17901 | 0.17901 | 0.17901 | 0.0 | 2.35 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0015063 | 0.0015063 | 0.0015063 | 0.0 | 0.02 Other | | 0.845 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 54 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512485 -456.51162 -456.51162 126.71384 -307.60024 -68.111554 755.85332 -456.51162 0 512500 -456.5128 -456.5128 -72.378722 87.548428 -52.89167 -251.79292 -456.5128 0 512600 -456.51303 -456.51303 0.12649916 -0.82926011 0.90670849 0.30204909 -456.51303 0 512700 -456.51303 -456.51303 -0.98577892 -3.9875294 2.8381922 -1.8079996 -456.51303 0 512800 -456.51303 -456.51303 0.24034109 0.20284915 0.055904286 0.46226982 -456.51303 0 512900 -456.51303 -456.51303 0.066083772 0.0097793976 0.33069667 -0.14222475 -456.51303 0 512986 -456.51303 -456.51303 0.04689245 0.061608615 0.016500105 0.062568628 -456.51303 0 Loop time of 4.97879 on 1 procs for 501 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 = -456.511621743 -456.513031287 -456.513031287 Force two-norm initial, final = 0.702787 7.37777e-05 Force max component initial, final = 0.618116 5.11604e-05 Final line search alpha, max atom move = 1 5.11604e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0871 | 4.0871 | 4.0871 | 0.0 | 82.09 Neigh | 0.22071 | 0.22071 | 0.22071 | 0.0 | 4.43 Comm | 0.24207 | 0.24207 | 0.24207 | 0.0 | 4.86 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.02 Other | | 0.4278 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512986 -456.39748 -456.39748 358.97835 -334.9971 -50.967271 1462.8994 -456.39748 0 513000 -456.40045 -456.40045 86.86309 33.834492 155.97113 70.783651 -456.40045 0 513100 -456.40128 -456.40128 -8.3837287 -4.6643196 -4.1565673 -16.330299 -456.40128 0 513200 -456.40129 -456.40129 -0.38892841 -0.57670966 -1.8042583 1.2141827 -456.40129 0 513300 -456.40129 -456.40129 2.4471164 4.692898 2.4517585 0.19669265 -456.40129 0 513400 -456.40129 -456.40129 -0.0073165695 0.28796263 0.087380209 -0.39729254 -456.40129 0 513500 -456.40129 -456.40129 0.21014638 0.2656667 0.27361595 0.091156481 -456.40129 0 513600 -456.40129 -456.40129 0.0084106996 -0.015817549 -0.005653508 0.046703156 -456.40129 0 513700 -456.40129 -456.40129 0.04012417 0.049736118 0.034373744 0.036262647 -456.40129 0 513800 -456.40129 -456.40129 -3.5446982e-05 -6.1743604e-05 -1.6610089e-05 -2.7987252e-05 -456.40129 0 513900 -456.40129 -456.40129 -8.391502e-08 -2.6262431e-07 -1.1332446e-07 1.2420371e-07 -456.40129 0 513925 -456.40129 -456.40129 -1.5636503e-08 5.4820864e-08 7.0104529e-09 -1.0874083e-07 -456.40129 0 Loop time of 9.2182 on 1 procs for 939 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.397475368 -456.401294436 -456.401294436 Force two-norm initial, final = 1.27147 1.00359e-10 Force max component initial, final = 1.19641 8.89177e-11 Final line search alpha, max atom move = 1 8.89177e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9549 | 7.9549 | 7.9549 | 0.0 | 86.30 Neigh | 0.37728 | 0.37728 | 0.37728 | 0.0 | 4.09 Comm | 0.24252 | 0.24252 | 0.24252 | 0.0 | 2.63 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.0018647 | 0.0018647 | 0.0018647 | 0.0 | 0.02 Other | | 0.6413 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513925 -456.25872 -456.25872 353.19307 -451.48411 19.823978 1491.2393 -456.25872 0 514000 -456.26356 -456.26356 10.222533 41.034269 -7.8402224 -2.5264483 -456.26356 0 514100 -456.26373 -456.26373 2.4165049 -3.9009553 3.0263595 8.1241106 -456.26373 0 514200 -456.26373 -456.26373 -1.1821139 -1.0252736 -3.5211733 1.0001052 -456.26373 0 514300 -456.26374 -456.26374 0.021772101 0.00043983673 0.0024583717 0.062418093 -456.26374 0 514388 -456.26374 -456.26374 -0.00035286877 0.00032179834 -3.3852748e-05 -0.0013465519 -456.26374 0 Loop time of 4.88439 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 = -456.258717116 -456.26373605 -456.26373605 Force two-norm initial, final = 1.33489 3.48671e-06 Force max component initial, final = 1.21985 1.10131e-06 Final line search alpha, max atom move = 1 1.10131e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7042 | 3.7042 | 3.7042 | 0.0 | 75.84 Neigh | 0.51309 | 0.51309 | 0.51309 | 0.0 | 10.50 Comm | 0.23149 | 0.23149 | 0.23149 | 0.0 | 4.74 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.02 Other | | 0.4345 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 102 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514388 -456.10644 -456.10644 323.55977 -662.26719 56.987975 1575.9585 -456.10644 0 514400 -456.11085 -456.11085 13.249625 -137.12493 398.12914 -221.25533 -456.11085 0 514500 -456.11244 -456.11244 -8.0656063 -25.631163 -10.431449 11.865793 -456.11244 0 514600 -456.11247 -456.11247 -1.4505788 -6.9966057 2.810159 -0.16528958 -456.11247 0 514700 -456.11247 -456.11247 -0.38886852 -0.48539391 -0.48241438 -0.19879727 -456.11247 0 514800 -456.11247 -456.11247 -0.17213154 -0.13673806 -0.20182977 -0.17782681 -456.11247 0 514900 -456.11247 -456.11247 -0.051254727 -0.025460658 -0.21156322 0.083259695 -456.11247 0 514998 -456.11247 -456.11247 -0.0026110105 0.0011995052 -0.022364995 0.013332459 -456.11247 0 Loop time of 6.31851 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 = -456.106441711 -456.112474723 -456.112474723 Force two-norm initial, final = 1.46455 2.19683e-05 Force max component initial, final = 1.2895 1.83029e-05 Final line search alpha, max atom move = 1 1.83029e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8949 | 4.8949 | 4.8949 | 0.0 | 77.47 Neigh | 0.59526 | 0.59526 | 0.59526 | 0.0 | 9.42 Comm | 0.16623 | 0.16623 | 0.16623 | 0.0 | 2.63 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0011883 | 0.0011883 | 0.0011883 | 0.0 | 0.02 Other | | 0.6607 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514998 -456.03758 -456.03758 160.0479 -7.0756154 -262.45724 749.67656 -456.03758 0 515000 -456.03769 -456.03769 141.60614 183.90281 247.68849 -6.7728875 -456.03769 0 515100 -456.03878 -456.03878 -19.733315 -47.621432 3.6506729 -15.229187 -456.03878 0 515200 -456.03879 -456.03879 -5.6595338 -10.748528 -3.8233961 -2.4066773 -456.03879 0 515300 -456.03879 -456.03879 -0.145189 0.0745325 -0.37028874 -0.13981075 -456.03879 0 515400 -456.03879 -456.03879 -0.040122701 0.050729576 -0.023549538 -0.14754814 -456.03879 0 515500 -456.03879 -456.03879 -0.0017197563 -0.00041745254 -0.0026663646 -0.0020754518 -456.03879 0 515600 -456.03879 -456.03879 -6.0531241e-06 -2.4065318e-06 -6.4506617e-06 -9.3021787e-06 -456.03879 0 515700 -456.03879 -456.03879 -1.6162595e-07 -8.88449e-08 -3.8684821e-07 -9.1847332e-09 -456.03879 0 515702 -456.03879 -456.03879 -1.582397e-07 -2.9693787e-07 2.7518517e-07 -4.529664e-07 -456.03879 0 Loop time of 7.01413 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 = -456.037576837 -456.038787083 -456.038787083 Force two-norm initial, final = 0.679816 5.43378e-10 Force max component initial, final = 0.613571 3.70701e-10 Final line search alpha, max atom move = 1 3.70701e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7781 | 5.7781 | 5.7781 | 0.0 | 82.38 Neigh | 0.37397 | 0.37397 | 0.37397 | 0.0 | 5.33 Comm | 0.29924 | 0.29924 | 0.29924 | 0.0 | 4.27 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0014215 | 0.0014215 | 0.0014215 | 0.0 | 0.02 Other | | 0.5611 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515702 -455.86922 -455.86922 417.53425 -540.83833 40.717519 1752.7236 -455.86922 0 515800 -455.87573 -455.87573 15.236685 43.407677 -1.4843712 3.7867502 -455.87573 0 515900 -455.87575 -455.87575 2.219288 1.2956712 3.2511682 2.1110245 -455.87575 0 516000 -455.87575 -455.87575 1.1001253 0.89910322 1.6708468 0.73042576 -455.87575 0 516100 -455.87575 -455.87575 0.49231482 0.63747798 0.3374878 0.50197867 -455.87575 0 516200 -455.87575 -455.87575 -0.012410256 0.029742608 0.011829388 -0.078802764 -455.87575 0 516300 -455.87575 -455.87575 -0.0002457468 -0.00042711581 -2.998639e-05 -0.00028013819 -455.87575 0 516400 -455.87575 -455.87575 -7.7902658e-06 -9.1485235e-06 -6.0515662e-06 -8.1707076e-06 -455.87575 0 516500 -455.87575 -455.87575 -1.2810966e-08 3.7579706e-09 -1.6930894e-08 -2.5259976e-08 -455.87575 0 516560 -455.87575 -455.87575 -1.8869468e-09 -6.1977874e-09 1.5092948e-09 -9.7234777e-10 -455.87575 0 Loop time of 8.3804 on 1 procs for 858 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.869219166 -455.875747513 -455.875747513 Force two-norm initial, final = 1.57422 6.19672e-12 Force max component initial, final = 1.43466 5.07555e-12 Final line search alpha, max atom move = 1 5.07555e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2672 | 7.2672 | 7.2672 | 0.0 | 86.72 Neigh | 0.37553 | 0.37553 | 0.37553 | 0.0 | 4.48 Comm | 0.16811 | 0.16811 | 0.16811 | 0.0 | 2.01 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0017021 | 0.0017021 | 0.0017021 | 0.0 | 0.02 Other | | 0.5676 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516560 -455.71476 -455.71476 340.24612 -690.42387 45.738751 1665.4235 -455.71476 0 516600 -455.72029 -455.72029 -178.69182 -144.93503 -173.91457 -217.22585 -455.72029 0 516700 -455.72054 -455.72054 4.4809062 9.2486475 4.3692997 -0.17522876 -455.72054 0 516800 -455.72054 -455.72054 2.3762394 1.8054741 2.7040908 2.6191534 -455.72054 0 516900 -455.72054 -455.72054 -0.1941984 -1.7925149 0.73887388 0.47104584 -455.72054 0 517000 -455.72054 -455.72054 -0.013929067 -0.015186705 -0.0059283167 -0.020672179 -455.72054 0 517100 -455.72054 -455.72054 0.0011339119 0.001091249 0.0021768045 0.00013368211 -455.72054 0 517200 -455.72054 -455.72054 -1.0789859e-07 1.8319559e-06 8.8562191e-07 -3.0412736e-06 -455.72054 0 517300 -455.72054 -455.72054 -1.9919861e-08 -4.5096628e-07 7.7780882e-07 -3.8660213e-07 -455.72054 0 517371 -455.72054 -455.72054 -3.2803263e-09 -1.7332645e-09 -2.8494986e-09 -5.2582159e-09 -455.72054 0 Loop time of 7.98044 on 1 procs for 811 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.714764203 -455.720539859 -455.720539859 Force two-norm initial, final = 1.54177 1.29931e-11 Force max component initial, final = 1.36358 4.30456e-12 Final line search alpha, max atom move = 1 4.30456e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0412 | 7.0412 | 7.0412 | 0.0 | 88.23 Neigh | 0.3723 | 0.3723 | 0.3723 | 0.0 | 4.67 Comm | 0.15007 | 0.15007 | 0.15007 | 0.0 | 1.88 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.0016506 | 0.0016506 | 0.0016506 | 0.0 | 0.02 Other | | 0.4149 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24985 ave 24985 max 24985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24985 Ave neighs/atom = 215.388 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517371 -455.57547 -455.57547 373.19173 -477.55957 57.685107 1539.4496 -455.57547 0 517400 -455.57993 -455.57993 25.031195 33.325509 33.905919 7.8621561 -455.57993 0 517500 -455.58028 -455.58028 -0.74536823 -3.0814151 2.4960516 -1.6507412 -455.58028 0 517600 -455.58028 -455.58028 -0.85474735 -2.1180118 0.70093313 -1.1471634 -455.58028 0 517700 -455.58028 -455.58028 -0.49813476 -1.153928 -0.58600822 0.24553194 -455.58028 0 517800 -455.58028 -455.58028 -0.40382794 -1.0014584 0.020072141 -0.23009754 -455.58028 0 517900 -455.58028 -455.58028 0.049814525 0.081926448 0.13229905 -0.064781918 -455.58028 0 517974 -455.58028 -455.58028 0.0019227206 0.0057029378 -8.2355703e-05 0.00014757975 -455.58028 0 Loop time of 5.89409 on 1 procs for 603 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.575466655 -455.58027651 -455.58027651 Force two-norm initial, final = 1.38177 1.31399e-05 Force max component initial, final = 1.26073 4.67233e-06 Final line search alpha, max atom move = 1 4.67233e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9129 | 4.9129 | 4.9129 | 0.0 | 83.35 Neigh | 0.2693 | 0.2693 | 0.2693 | 0.0 | 4.57 Comm | 0.14901 | 0.14901 | 0.14901 | 0.0 | 2.53 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0012503 | 0.0012503 | 0.0012503 | 0.0 | 0.02 Other | | 0.5614 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517974 -455.45721 -455.45721 265.38381 -564.61364 56.307771 1304.4573 -455.45721 0 518000 -455.46033 -455.46033 -65.778226 -108.51306 -8.633786 -80.187833 -455.46033 0 518100 -455.46062 -455.46062 22.664181 22.298621 24.906611 20.787312 -455.46062 0 518200 -455.46063 -455.46063 -1.0301383 -2.2745995 -1.2445875 0.42877216 -455.46063 0 518300 -455.46063 -455.46063 0.17618874 0.14044816 -0.54431637 0.93243445 -455.46063 0 518400 -455.46063 -455.46063 -0.061526913 -0.11303513 -0.013252323 -0.058293288 -455.46063 0 518500 -455.46063 -455.46063 -0.0032809401 -0.01050602 0.0037818584 -0.0031186584 -455.46063 0 518501 -455.46063 -455.46063 0.0017745312 0.015602429 -0.009953743 -0.00032509261 -455.46063 0 Loop time of 5.32643 on 1 procs for 527 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 = -455.457206006 -455.460626113 -455.460626113 Force two-norm initial, final = 1.214 1.91529e-05 Force max component initial, final = 1.06856 1.27855e-05 Final line search alpha, max atom move = 1 1.27855e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3429 | 4.3429 | 4.3429 | 0.0 | 81.54 Neigh | 0.34153 | 0.34153 | 0.34153 | 0.0 | 6.41 Comm | 0.18809 | 0.18809 | 0.18809 | 0.0 | 3.53 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.02 Other | | 0.4525 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24975 Ave neighs/atom = 215.302 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518501 -455.36238 -455.36238 277.58768 -406.70754 170.45384 1069.0168 -455.36238 0 518600 -455.36464 -455.36464 4.9715287 1.6300621 11.201039 2.0834846 -455.36464 0 518700 -455.36464 -455.36464 -1.8907849 -1.6622553 -3.9680239 -0.042075371 -455.36464 0 518800 -455.36465 -455.36465 -0.68161593 1.7350845 0.84044497 -4.6203772 -455.36465 0 518900 -455.36465 -455.36465 -0.036844472 0.087366246 0.044325581 -0.24222524 -455.36465 0 519000 -455.36465 -455.36465 -0.0050051562 -0.0017984255 -0.0021473503 -0.011069693 -455.36465 0 519100 -455.36465 -455.36465 -0.00011667007 -8.1747213e-05 -7.9721949e-05 -0.00018854106 -455.36465 0 519200 -455.36465 -455.36465 -1.7120066e-05 -8.1068134e-06 -1.3841267e-05 -2.9412119e-05 -455.36465 0 519300 -455.36465 -455.36465 3.5825258e-09 -4.4743526e-09 1.6847753e-08 -1.6258234e-09 -455.36465 0 519386 -455.36465 -455.36465 1.1161616e-08 9.6906676e-09 2.1958167e-09 2.1598362e-08 -455.36465 0 Loop time of 8.5406 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.362379082 -455.364645484 -455.364645484 Force two-norm initial, final = 0.98687 2.69454e-11 Force max component initial, final = 0.87586 1.76952e-11 Final line search alpha, max atom move = 1 1.76952e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2392 | 7.2392 | 7.2392 | 0.0 | 84.76 Neigh | 0.18234 | 0.18234 | 0.18234 | 0.0 | 2.14 Comm | 0.38929 | 0.38929 | 0.38929 | 0.0 | 4.56 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0016935 | 0.0016935 | 0.0016935 | 0.0 | 0.02 Other | | 0.7278 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24975 Ave neighs/atom = 215.302 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519386 -455.2947 -455.2947 216.90943 -278.49623 151.80062 777.42389 -455.2947 0 519400 -455.29574 -455.29574 28.488579 -0.75760659 53.926181 32.297162 -455.29574 0 519500 -455.2959 -455.2959 -2.1690921 5.2090218 2.4336132 -14.149911 -455.2959 0 519600 -455.29591 -455.29591 -1.4752534 -2.3377345 0.062704034 -2.1507298 -455.29591 0 519700 -455.29591 -455.29591 -0.14460883 -0.12411668 -0.04751723 -0.26219259 -455.29591 0 519712 -455.29591 -455.29591 -0.034990334 -0.05244809 -0.010774072 -0.041748841 -455.29591 0 Loop time of 3.25912 on 1 procs for 326 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.2947035 -455.295905943 -455.295905943 Force two-norm initial, final = 0.71653 7.15352e-05 Force max component initial, final = 0.637077 4.299e-05 Final line search alpha, max atom move = 1 4.299e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6421 | 2.6421 | 2.6421 | 0.0 | 81.07 Neigh | 0.14208 | 0.14208 | 0.14208 | 0.0 | 4.36 Comm | 0.060809 | 0.060809 | 0.060809 | 0.0 | 1.87 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.00 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.02 Other | | 0.4133 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519712 -455.25442 -455.25442 156.29978 -126.68719 66.892271 528.69426 -455.25442 0 519800 -455.25488 -455.25488 -7.9033767 -7.6711207 -5.9076596 -10.13135 -455.25488 0 519900 -455.25489 -455.25489 0.61597395 0.67835334 0.68862033 0.48094819 -455.25489 0 520000 -455.25489 -455.25489 0.40901502 1.0918998 -0.32503433 0.46017958 -455.25489 0 520052 -455.25489 -455.25489 0.0087273836 -0.0021744716 0.035408909 -0.0070522863 -455.25489 0 Loop time of 3.40214 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 = -455.254415832 -455.254885459 -455.254885459 Force two-norm initial, final = 0.464246 2.98897e-05 Force max component initial, final = 0.433315 2.90231e-05 Final line search alpha, max atom move = 1 2.90231e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6672 | 2.6672 | 2.6672 | 0.0 | 78.40 Neigh | 0.26923 | 0.26923 | 0.26923 | 0.0 | 7.91 Comm | 0.081885 | 0.081885 | 0.081885 | 0.0 | 2.41 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.00 Modify | 0.016989 | 0.016989 | 0.016989 | 0.0 | 0.50 Other | | 0.3667 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520052 -455.24292 -455.24292 92.02402 16.479281 52.225204 207.36757 -455.24292 0 520100 -455.243 -455.243 -16.038089 -13.930737 -16.021342 -18.162188 -455.243 0 520200 -455.24301 -455.24301 -2.1019389 -0.32997674 -4.1132221 -1.8626179 -455.24301 0 520300 -455.24301 -455.24301 -0.60875285 -0.51603829 -0.062229482 -1.2479908 -455.24301 0 520400 -455.24301 -455.24301 0.31385788 0.24019423 0.51331691 0.18806249 -455.24301 0 520500 -455.24301 -455.24301 -0.052565476 -0.055770685 -0.040112893 -0.061812851 -455.24301 0 520600 -455.24301 -455.24301 -0.00025051126 -9.4988701e-05 -0.00017133192 -0.00048521317 -455.24301 0 520698 -455.24301 -455.24301 -1.0080296e-05 -1.0377133e-05 -1.2449159e-05 -7.414597e-06 -455.24301 0 Loop time of 6.20311 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 = -455.242919629 -455.243013435 -455.243013435 Force two-norm initial, final = 0.181531 1.49526e-08 Force max component initial, final = 0.169975 1.02048e-08 Final line search alpha, max atom move = 1 1.02048e-08 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0023 | 5.0023 | 5.0023 | 0.0 | 80.64 Neigh | 0.11778 | 0.11778 | 0.11778 | 0.0 | 1.90 Comm | 0.26816 | 0.26816 | 0.26816 | 0.0 | 4.32 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0012562 | 0.0012562 | 0.0012562 | 0.0 | 0.02 Other | | 0.8133 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520698 -455.26015 -455.26015 -3.095439 103.57226 -9.042198 -103.81638 -455.26015 0 520700 -455.26016 -455.26016 -48.125952 -152.00431 108.11653 -100.49007 -455.26016 0 520800 -455.26022 -455.26022 -0.85847461 -0.75810873 -1.5227878 -0.29452733 -455.26022 0 520900 -455.26022 -455.26022 0.45797137 -0.10539504 0.67627833 0.80303082 -455.26022 0 521000 -455.26022 -455.26022 -0.34572092 -0.30947264 -0.15819523 -0.56949488 -455.26022 0 521100 -455.26022 -455.26022 0.021386226 0.089521833 -0.073431187 0.048068033 -455.26022 0 521200 -455.26022 -455.26022 0.00028578495 0.00027198075 0.00035707021 0.00022830389 -455.26022 0 521300 -455.26022 -455.26022 3.2598795e-06 4.1454456e-06 4.5298589e-06 1.1043341e-06 -455.26022 0 521400 -455.26022 -455.26022 -1.6708117e-08 -2.2209172e-08 -1.6780358e-08 -1.1134823e-08 -455.26022 0 521412 -455.26022 -455.26022 -9.3915767e-09 -5.5763259e-09 -9.2723234e-09 -1.3326081e-08 -455.26022 0 Loop time of 6.76606 on 1 procs for 714 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.260148185 -455.260221286 -455.260221286 Force two-norm initial, final = 0.134286 1.49815e-11 Force max component initial, final = 0.0851013 1.09239e-11 Final line search alpha, max atom move = 1 1.09239e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0618 | 6.0618 | 6.0618 | 0.0 | 89.59 Neigh | 0.02869 | 0.02869 | 0.02869 | 0.0 | 0.42 Comm | 0.15672 | 0.15672 | 0.15672 | 0.0 | 2.32 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.0013773 | 0.0013773 | 0.0013773 | 0.0 | 0.02 Other | | 0.5172 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521412 -455.30459 -455.30459 -30.017272 244.90495 -17.839924 -317.11684 -455.30459 0 521500 -455.30508 -455.30508 0.76346619 -12.179605 -24.171902 38.641905 -455.30508 0 521600 -455.30513 -455.30513 -1.9660658 -4.0528096 4.1349987 -5.9803864 -455.30513 0 521700 -455.30514 -455.30514 -0.35121133 -0.34985639 0.0075927161 -0.71137033 -455.30514 0 521800 -455.30514 -455.30514 -1.9838577 -2.806696 -6.8484374 3.7035603 -455.30514 0 521900 -455.30514 -455.30514 -0.013446448 -0.0032567448 -0.025332461 -0.01175014 -455.30514 0 522000 -455.30514 -455.30514 -9.2849063e-05 -3.9399827e-05 -6.9433168e-05 -0.00016971419 -455.30514 0 522100 -455.30514 -455.30514 -2.6955352e-06 -7.7201674e-06 -2.7301994e-06 2.3637612e-06 -455.30514 0 522200 -455.30514 -455.30514 6.9260239e-09 -1.4836619e-07 1.2575188e-07 4.3392379e-08 -455.30514 0 522278 -455.30514 -455.30514 -9.9305834e-09 -9.9610121e-09 -3.0917133e-08 1.1086395e-08 -455.30514 0 Loop time of 8.86652 on 1 procs for 866 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.304591306 -455.305144799 -455.305144799 Force two-norm initial, final = 0.351901 3.39309e-11 Force max component initial, final = 0.259948 2.53413e-11 Final line search alpha, max atom move = 1 2.53413e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0593 | 7.0593 | 7.0593 | 0.0 | 79.62 Neigh | 0.69207 | 0.69207 | 0.69207 | 0.0 | 7.81 Comm | 0.23449 | 0.23449 | 0.23449 | 0.0 | 2.64 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0017285 | 0.0017285 | 0.0017285 | 0.0 | 0.02 Other | | 0.8786 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 138 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522278 -455.37752 -455.37752 -154.99154 236.65745 -61.235669 -640.39639 -455.37752 0 522300 -455.3787 -455.3787 -5.9395655 58.107495 38.105466 -114.03166 -455.3787 0 522400 -455.37895 -455.37895 0.7556754 -2.438437 4.0295881 0.67587506 -455.37895 0 522500 -455.37896 -455.37896 0.14746124 -1.3031505 -0.47570141 2.2212357 -455.37896 0 522600 -455.37896 -455.37896 -0.56197944 -0.49053571 -0.6187618 -0.57664081 -455.37896 0 522700 -455.37896 -455.37896 -0.081405729 -0.089625832 -0.18763377 0.033042419 -455.37896 0 522800 -455.37896 -455.37896 -0.090152524 -0.07551036 -0.10155195 -0.093395267 -455.37896 0 522900 -455.37896 -455.37896 -0.0055577093 0.0023589114 0.0089859711 -0.02801801 -455.37896 0 522980 -455.37896 -455.37896 -0.013777824 -0.035582042 -0.015666748 0.0099153188 -455.37896 0 Loop time of 6.89582 on 1 procs for 702 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 = -455.377516953 -455.378956837 -455.378956837 Force two-norm initial, final = 0.599124 3.8547e-05 Force max component initial, final = 0.524889 2.9157e-05 Final line search alpha, max atom move = 1 2.9157e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7221 | 5.7221 | 5.7221 | 0.0 | 82.98 Neigh | 0.20387 | 0.20387 | 0.20387 | 0.0 | 2.96 Comm | 0.30618 | 0.30618 | 0.30618 | 0.0 | 4.44 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.00 Modify | 0.021713 | 0.021713 | 0.021713 | 0.0 | 0.31 Other | | 0.6417 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522980 -455.47908 -455.47908 -280.80929 340.16498 -81.350151 -1101.2427 -455.47908 0 523000 -455.48144 -455.48144 52.437352 91.838193 -121.1492 186.62307 -455.48144 0 523100 -455.48202 -455.48202 14.533226 25.685225 22.811096 -4.896643 -455.48202 0 523200 -455.48205 -455.48205 0.25652055 -2.3320649 0.3401653 2.7614613 -455.48205 0 523300 -455.48206 -455.48206 1.1535773 4.5372854 -4.2373309 3.1607774 -455.48206 0 523400 -455.48206 -455.48206 -0.48148337 0.17086792 -0.91762385 -0.69769417 -455.48206 0 523500 -455.48206 -455.48206 0.053763968 0.12902848 -0.12891272 0.16117614 -455.48206 0 523600 -455.48206 -455.48206 -0.17436537 -0.11848005 -0.26181788 -0.14279818 -455.48206 0 523700 -455.48206 -455.48206 -0.016300539 0.025431636 0.04031826 -0.11465151 -455.48206 0 523800 -455.48206 -455.48206 -0.00051469997 0.0028268773 -0.0040771797 -0.00029379757 -455.48206 0 523900 -455.48206 -455.48206 0.00012039479 0.00021141088 0.00014158047 8.1930279e-06 -455.48206 0 524000 -455.48206 -455.48206 -1.3673538e-07 4.1975802e-07 8.8295289e-08 -9.1825945e-07 -455.48206 0 524051 -455.48206 -455.48206 -1.0832596e-07 -2.3007039e-07 -5.1384199e-10 -9.4393653e-08 -455.48206 0 Loop time of 11.0223 on 1 procs for 1071 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.479079361 -455.482058773 -455.482058773 Force two-norm initial, final = 0.98902 2.05112e-10 Force max component initial, final = 0.902454 1.88462e-10 Final line search alpha, max atom move = 1 1.88462e-10 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9226 | 8.9226 | 8.9226 | 0.0 | 80.95 Neigh | 0.85156 | 0.85156 | 0.85156 | 0.0 | 7.73 Comm | 0.46813 | 0.46813 | 0.46813 | 0.0 | 4.25 Output | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.00 Modify | 0.002115 | 0.002115 | 0.002115 | 0.0 | 0.02 Other | | 0.7774 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 170 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524051 -455.60544 -455.60544 -172.46447 510.16714 36.889242 -1064.4498 -455.60544 0 524100 -455.60872 -455.60872 -26.627467 -102.35152 2.5588787 19.910243 -455.60872 0 524200 -455.60889 -455.60889 11.283729 -0.36690557 16.73936 17.478733 -455.60889 0 524300 -455.60889 -455.60889 2.6027522 2.8769681 1.2151589 3.7161294 -455.60889 0 524400 -455.6089 -455.6089 1.3281486 0.8673728 0.64989803 2.4671751 -455.6089 0 524500 -455.6089 -455.6089 0.046075092 0.16536889 0.0041583257 -0.031301942 -455.6089 0 524542 -455.6089 -455.6089 0.055137591 0.019316057 0.11385289 0.032243825 -455.6089 0 Loop time of 5.09395 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 = -455.605436893 -455.608896253 -455.608896253 Force two-norm initial, final = 1.02282 9.87835e-05 Force max component initial, final = 0.872044 9.32564e-05 Final line search alpha, max atom move = 1 9.32564e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.971 | 3.971 | 3.971 | 0.0 | 77.96 Neigh | 0.4104 | 0.4104 | 0.4104 | 0.0 | 8.06 Comm | 0.21161 | 0.21161 | 0.21161 | 0.0 | 4.15 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.021379 | 0.021379 | 0.021379 | 0.0 | 0.42 Other | | 0.4793 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524542 -455.75225 -455.75225 -247.31835 550.8373 -51.779232 -1241.0131 -455.75225 0 524600 -455.75688 -455.75688 -4.9694614 -22.15923 9.4777067 -2.2268611 -455.75688 0 524700 -455.75713 -455.75713 8.1097728 6.8821536 14.852771 2.5943932 -455.75713 0 524800 -455.75714 -455.75714 -2.2616531 -5.3110363 0.10745968 -1.5813827 -455.75714 0 524900 -455.75714 -455.75714 -0.11039828 -0.089265558 0.89165052 -1.1335798 -455.75714 0 525000 -455.75714 -455.75714 -0.16659646 -0.17366833 -0.0085160337 -0.31760503 -455.75714 0 525100 -455.75714 -455.75714 0.0010474919 0.0012418669 0.0015390961 0.00036151261 -455.75714 0 525200 -455.75714 -455.75714 -5.2043979e-05 -0.00024333678 3.6728163e-05 5.0476677e-05 -455.75714 0 525300 -455.75714 -455.75714 1.8501875e-06 -6.3593891e-06 -2.7583044e-06 1.4668256e-05 -455.75714 0 525400 -455.75714 -455.75714 1.1448079e-08 -3.524511e-08 -6.3864295e-08 1.3345364e-07 -455.75714 0 525432 -455.75714 -455.75714 -2.2927569e-09 -7.9202951e-09 -1.4742212e-09 2.5162457e-09 -455.75714 0 Loop time of 9.0828 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.752252829 -455.757142876 -455.757142876 Force two-norm initial, final = 1.17818 1.34136e-11 Force max component initial, final = 1.01647 6.4842e-12 Final line search alpha, max atom move = 1 6.4842e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.515 | 7.515 | 7.515 | 0.0 | 82.74 Neigh | 0.61059 | 0.61059 | 0.61059 | 0.0 | 6.72 Comm | 0.27135 | 0.27135 | 0.27135 | 0.0 | 2.99 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.0017898 | 0.0017898 | 0.0017898 | 0.0 | 0.02 Other | | 0.6837 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 120 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525432 -455.91426 -455.91426 -274.91615 585.74628 -46.416016 -1364.0787 -455.91426 0 525500 -455.91954 -455.91954 1.6543295 -39.446015 -11.160573 55.569577 -455.91954 0 525600 -455.91976 -455.91976 -6.5002759 -2.4548214 1.9055298 -18.951536 -455.91976 0 525700 -455.91976 -455.91976 1.568139 0.91842988 0.87705801 2.908929 -455.91976 0 525800 -455.91976 -455.91976 -0.074194958 -0.059339031 0.041652869 -0.20489871 -455.91976 0 525900 -455.91976 -455.91976 0.14865627 0.26096808 0.097209751 0.08779099 -455.91976 0 526000 -455.91976 -455.91976 0.1185549 0.12787282 -0.029484454 0.25727632 -455.91976 0 526095 -455.91976 -455.91976 -0.0034897304 0.011456847 -0.015627689 -0.0062983488 -455.91976 0 Loop time of 6.76351 on 1 procs for 663 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.914261616 -455.919762439 -455.919762439 Force two-norm initial, final = 1.28708 2.47521e-05 Force max component initial, final = 1.11693 1.2794e-05 Final line search alpha, max atom move = 1 1.2794e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2891 | 5.2891 | 5.2891 | 0.0 | 78.20 Neigh | 0.52177 | 0.52177 | 0.52177 | 0.0 | 7.71 Comm | 0.30644 | 0.30644 | 0.30644 | 0.0 | 4.53 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0013096 | 0.0013096 | 0.0013096 | 0.0 | 0.02 Other | | 0.6447 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526095 -456.08255 -456.08255 -284.29852 570.24903 -25.473504 -1397.6711 -456.08255 0 526100 -456.08644 -456.08644 -79.702979 188.69021 -280.819 -146.98015 -456.08644 0 526200 -456.08843 -456.08843 6.5535868 2.441718 -9.5465744 26.765617 -456.08843 0 526300 -456.08847 -456.08847 -0.13073459 4.0112442 4.4340606 -8.8375086 -456.08847 0 526400 -456.08847 -456.08847 0.14034183 0.0029746291 -0.0015714477 0.4196223 -456.08847 0 526500 -456.08847 -456.08847 0.0032706694 0.0085991937 -0.00018385045 0.0013966651 -456.08847 0 526600 -456.08847 -456.08847 4.9099434e-06 2.137501e-05 -9.2098784e-06 2.5646983e-06 -456.08847 0 526700 -456.08847 -456.08847 3.0397339e-08 2.0779948e-08 2.0138511e-08 5.0273558e-08 -456.08847 0 526800 -456.08847 -456.08847 3.8271741e-09 4.8278425e-09 8.0918359e-10 5.8444961e-09 -456.08847 0 526826 -456.08847 -456.08847 7.2979619e-09 -4.1450342e-10 5.7487989e-09 1.655959e-08 -456.08847 0 Loop time of 7.30206 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 = -456.082545899 -456.088474018 -456.088474018 Force two-norm initial, final = 1.31008 1.51182e-11 Force max component initial, final = 1.14414 1.35578e-11 Final line search alpha, max atom move = 1 1.35578e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9105 | 5.9105 | 5.9105 | 0.0 | 80.94 Neigh | 0.34889 | 0.34889 | 0.34889 | 0.0 | 4.78 Comm | 0.35394 | 0.35394 | 0.35394 | 0.0 | 4.85 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.0014102 | 0.0014102 | 0.0014102 | 0.0 | 0.02 Other | | 0.687 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526826 -456.24709 -456.24709 -240.11601 592.02896 14.382182 -1326.7592 -456.24709 0 526900 -456.25246 -456.25246 -74.9308 -35.721329 -70.793496 -118.27757 -456.25246 0 527000 -456.25264 -456.25264 -3.9829093 -3.1342825 -2.554318 -6.2601274 -456.25264 0 527100 -456.25264 -456.25264 1.9015698 4.4687237 -1.2816147 2.5176005 -456.25264 0 527200 -456.25264 -456.25264 0.057552877 0.020804931 -0.0097499563 0.16160365 -456.25264 0 527300 -456.25264 -456.25264 0.098465848 0.28260713 -0.16702737 0.17981779 -456.25264 0 527400 -456.25264 -456.25264 -0.07992109 -0.11804727 -0.060387763 -0.061328233 -456.25264 0 527450 -456.25264 -456.25264 -0.011946263 0.0080819215 -0.032031905 -0.011888806 -456.25264 0 Loop time of 6.36646 on 1 procs for 624 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 = -456.247093656 -456.252639168 -456.252639168 Force two-norm initial, final = 1.26113 3.1759e-05 Force max component initial, final = 1.08581 2.62104e-05 Final line search alpha, max atom move = 1 2.62104e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0811 | 5.0811 | 5.0811 | 0.0 | 79.81 Neigh | 0.50001 | 0.50001 | 0.50001 | 0.0 | 7.85 Comm | 0.23072 | 0.23072 | 0.23072 | 0.0 | 3.62 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.021685 | 0.021685 | 0.021685 | 0.0 | 0.34 Other | | 0.5327 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527450 -456.39667 -456.39667 -269.41983 472.7711 -36.281862 -1244.7487 -456.39667 0 527500 -456.40108 -456.40108 -3.6372524 3.2220599 -53.884725 39.750908 -456.40108 0 527600 -456.40142 -456.40142 -2.5641511 19.936512 -25.07537 -2.553595 -456.40142 0 527700 -456.40145 -456.40145 -3.6601447 -10.13872 3.7310607 -4.5727751 -456.40145 0 527800 -456.40145 -456.40145 0.10744736 -0.1681462 0.25086319 0.2396251 -456.40145 0 527900 -456.40145 -456.40145 0.084980417 0.0048440209 -0.08632246 0.33641969 -456.40145 0 528000 -456.40145 -456.40145 0.13802203 0.16131517 0.053026023 0.19972489 -456.40145 0 528100 -456.40145 -456.40145 0.022097445 0.057159005 0.02668425 -0.01755092 -456.40145 0 528200 -456.40145 -456.40145 0.0064815042 -0.0015583194 0.0069696306 0.014033201 -456.40145 0 528300 -456.40145 -456.40145 7.8322591e-07 -9.9997704e-06 9.8241198e-06 2.5253284e-06 -456.40145 0 528400 -456.40145 -456.40145 2.8693702e-07 2.5722693e-07 3.1116943e-07 2.924147e-07 -456.40145 0 528500 -456.40145 -456.40145 -5.3542304e-09 -1.3510572e-08 -8.6792572e-09 6.127138e-09 -456.40145 0 528514 -456.40145 -456.40145 -4.1433394e-09 -2.1197681e-09 -2.546933e-09 -7.763317e-09 -456.40145 0 Loop time of 10.7947 on 1 procs for 1064 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.396671811 -456.401447568 -456.401447568 Force two-norm initial, final = 1.15605 8.08861e-12 Force max component initial, final = 1.01846 6.35286e-12 Final line search alpha, max atom move = 1 6.35286e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8254 | 8.8254 | 8.8254 | 0.0 | 81.76 Neigh | 0.7622 | 0.7622 | 0.7622 | 0.0 | 7.06 Comm | 0.41647 | 0.41647 | 0.41647 | 0.0 | 3.86 Output | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.00 Modify | 0.0020757 | 0.0020757 | 0.0020757 | 0.0 | 0.02 Other | | 0.7882 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 Neighbor list builds = 136 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528514 -456.5203 -456.5203 -119.53024 408.05482 129.34363 -895.98917 -456.5203 0 528600 -456.52314 -456.52314 -5.9453191 -14.470039 -40.131619 36.765701 -456.52314 0 528700 -456.52318 -456.52318 -1.7548417 -1.5113258 -0.29212319 -3.4610761 -456.52318 0 528800 -456.52319 -456.52319 1.5932105 1.5386995 1.6400235 1.6009087 -456.52319 0 528900 -456.52319 -456.52319 -0.23417367 0.13741648 -0.52845044 -0.31148707 -456.52319 0 529000 -456.52319 -456.52319 0.0060768652 -0.021106463 0.018267799 0.02106926 -456.52319 0 529088 -456.52319 -456.52319 -0.014031782 -0.013569102 -0.022578433 -0.0059478112 -456.52319 0 Loop time of 5.81014 on 1 procs for 574 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.520295939 -456.523188409 -456.523188409 Force two-norm initial, final = 0.869715 2.25981e-05 Force max component initial, final = 0.732903 1.84675e-05 Final line search alpha, max atom move = 1 1.84675e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9199 | 4.9199 | 4.9199 | 0.0 | 84.68 Neigh | 0.37803 | 0.37803 | 0.37803 | 0.0 | 6.51 Comm | 0.092435 | 0.092435 | 0.092435 | 0.0 | 1.59 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.02 Other | | 0.4185 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529088 -456.60737 -456.60737 -80.192332 282.35678 199.60082 -722.53459 -456.60737 0 529100 -456.60853 -456.60853 -2.9807063 78.216011 -46.905852 -40.252279 -456.60853 0 529200 -456.60884 -456.60884 0.60619839 -3.1719812 -1.8261304 6.8167067 -456.60884 0 529300 -456.60884 -456.60884 -2.5817698 -0.013369853 -4.1125526 -3.6193871 -456.60884 0 529400 -456.60885 -456.60885 -0.40846344 -0.46477622 -0.80694584 0.046331737 -456.60885 0 529500 -456.60885 -456.60885 -0.012233231 -0.0096674323 -0.0028714904 -0.024160769 -456.60885 0 529600 -456.60885 -456.60885 -0.00015977217 0.00048036923 2.5512847e-05 -0.00098519858 -456.60885 0 529700 -456.60885 -456.60885 1.543406e-05 2.7760989e-05 4.1635228e-05 -2.3094035e-05 -456.60885 0 529768 -456.60885 -456.60885 -3.4526457e-05 -1.2944779e-05 -4.5696729e-05 -4.4937863e-05 -456.60885 0 Loop time of 6.78464 on 1 procs for 680 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 = -456.607367424 -456.608845125 -456.608845125 Force two-norm initial, final = 0.69018 5.40764e-08 Force max component initial, final = 0.59097 3.73728e-08 Final line search alpha, max atom move = 1 3.73728e-08 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8117 | 5.8117 | 5.8117 | 0.0 | 85.66 Neigh | 0.35735 | 0.35735 | 0.35735 | 0.0 | 5.27 Comm | 0.1751 | 0.1751 | 0.1751 | 0.0 | 2.58 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0013108 | 0.0013108 | 0.0013108 | 0.0 | 0.02 Other | | 0.4389 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529768 -456.6503 -456.6503 70.868926 20.107088 249.55356 -57.053873 -456.6503 0 529800 -456.65052 -456.65052 -11.0174 -10.65845 -16.820187 -5.5735624 -456.65052 0 529900 -456.65053 -456.65053 -14.417995 -20.72457 -11.079365 -11.45005 -456.65053 0 530000 -456.65053 -456.65053 0.077298189 0.66463153 0.069911598 -0.50264857 -456.65053 0 530100 -456.65053 -456.65053 -0.20332992 -0.21255953 0.11037271 -0.50780294 -456.65053 0 530200 -456.65053 -456.65053 -0.028713044 -0.059321332 -0.025467622 -0.0013501764 -456.65053 0 530300 -456.65053 -456.65053 -2.1581706e-05 7.4904414e-05 0.00028871841 -0.00042836794 -456.65053 0 530400 -456.65053 -456.65053 -2.560649e-07 1.9891588e-08 2.3778269e-07 -1.025869e-06 -456.65053 0 530500 -456.65053 -456.65053 -9.7982042e-09 -9.8603107e-09 -1.6648768e-08 -2.885534e-09 -456.65053 0 530568 -456.65053 -456.65053 1.5412843e-08 6.8110622e-09 4.1127355e-08 -1.6998869e-09 -456.65053 0 Loop time of 7.65168 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.650299398 -456.650534634 -456.650534634 Force two-norm initial, final = 0.232134 3.48366e-11 Force max component initial, final = 0.204102 3.36356e-11 Final line search alpha, max atom move = 1 3.36356e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7244 | 6.7244 | 6.7244 | 0.0 | 87.88 Neigh | 0.1399 | 0.1399 | 0.1399 | 0.0 | 1.83 Comm | 0.30518 | 0.30518 | 0.30518 | 0.0 | 3.99 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0015552 | 0.0015552 | 0.0015552 | 0.0 | 0.02 Other | | 0.4804 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530568 -456.64587 -456.64587 -55.123629 -376.65336 245.092 -33.809526 -456.64587 0 530600 -456.64592 -456.64592 3.4524604 2.1421112 10.376108 -2.1608376 -456.64592 0 530700 -456.64592 -456.64592 0.041490242 -0.21990692 -0.49884747 0.84322511 -456.64592 0 530800 -456.64592 -456.64592 0.33078195 -0.7749005 0.60574849 1.1614979 -456.64592 0 530900 -456.64592 -456.64592 0.0065545897 -0.025070183 0.11364234 -0.068908384 -456.64592 0 531000 -456.64592 -456.64592 0.0099110799 0.011227006 0.013572219 0.0049340143 -456.64592 0 531100 -456.64592 -456.64592 6.4930028e-05 0.00062565637 -0.0010841581 0.0006532918 -456.64592 0 531200 -456.64592 -456.64592 1.1610871e-07 2.581992e-07 -4.889727e-06 4.979854e-06 -456.64592 0 531300 -456.64592 -456.64592 1.4677544e-07 1.2311831e-07 1.3677038e-07 1.8043764e-07 -456.64592 0 531347 -456.64592 -456.64592 5.344071e-10 -5.787464e-09 -4.2822456e-09 1.1672931e-08 -456.64592 0 Loop time of 7.37598 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 = -456.645866834 -456.645920747 -456.645920747 Force two-norm initial, final = 0.369821 1.75757e-11 Force max component initial, final = 0.308064 9.54699e-12 Final line search alpha, max atom move = 1 9.54699e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7047 | 6.7047 | 6.7047 | 0.0 | 90.90 Neigh | 0.023728 | 0.023728 | 0.023728 | 0.0 | 0.32 Comm | 0.11872 | 0.11872 | 0.11872 | 0.0 | 1.61 Output | 0.020689 | 0.020689 | 0.020689 | 0.0 | 0.28 Modify | 0.0015519 | 0.0015519 | 0.0015519 | 0.0 | 0.02 Other | | 0.5066 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531347 -456.60008 -456.60008 122.48037 -462.34104 318.28239 511.49977 -456.60008 0 531400 -456.60073 -456.60073 -13.167339 -40.104393 8.2986554 -7.696278 -456.60073 0 531500 -456.60075 -456.60075 -3.5269265 -1.8807362 -3.810146 -4.8898975 -456.60075 0 531600 -456.60075 -456.60075 1.9781861 2.1910317 2.5834275 1.1600989 -456.60075 0 531700 -456.60075 -456.60075 -2.1172671 -0.42214995 -3.3373497 -2.5923017 -456.60075 0 531800 -456.60075 -456.60075 -0.16665598 -0.090543509 -0.21066395 -0.19876047 -456.60075 0 531900 -456.60075 -456.60075 0.13953148 0.25194877 0.13171058 0.034935095 -456.60075 0 532000 -456.60075 -456.60075 -0.0094375564 -0.008025981 -0.040029515 0.019742826 -456.60075 0 532100 -456.60075 -456.60075 -0.0003655398 0.0040629669 -0.0068841765 0.0017245902 -456.60075 0 532103 -456.60075 -456.60075 0.023411267 -0.01202159 0.014852823 0.067402569 -456.60075 0 Loop time of 7.41819 on 1 procs for 756 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 = -456.600083713 -456.600751017 -456.600751017 Force two-norm initial, final = 0.635095 5.81441e-05 Force max component initial, final = 0.418341 5.51231e-05 Final line search alpha, max atom move = 1 5.51231e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2061 | 6.2061 | 6.2061 | 0.0 | 83.66 Neigh | 0.17346 | 0.17346 | 0.17346 | 0.0 | 2.34 Comm | 0.23911 | 0.23911 | 0.23911 | 0.0 | 3.22 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.021937 | 0.021937 | 0.021937 | 0.0 | 0.30 Other | | 0.7773 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532103 -456.52268 -456.52268 154.82707 -608.72018 302.83982 770.36158 -456.52268 0 532200 -456.52422 -456.52422 0.18595563 -9.395637 0.80262676 9.1508771 -456.52422 0 532300 -456.52423 -456.52423 -0.21615056 0.69864718 0.84807562 -2.1951745 -456.52423 0 532400 -456.52423 -456.52423 -0.59949963 -1.821495 -0.46964991 0.49264601 -456.52423 0 532500 -456.52423 -456.52423 0.048862252 -0.051793972 0.30459229 -0.10621156 -456.52423 0 532600 -456.52423 -456.52423 0.0013143717 0.00068561445 0.0017189836 0.0015385172 -456.52423 0 532700 -456.52423 -456.52423 2.055638e-05 2.4397645e-05 2.1745409e-05 1.5526084e-05 -456.52423 0 532800 -456.52423 -456.52423 3.0008473e-07 1.3202527e-07 6.9956094e-08 6.9827282e-07 -456.52423 0 532805 -456.52423 -456.52423 -3.679532e-09 -3.5360169e-09 -1.4811515e-08 7.3089354e-09 -456.52423 0 Loop time of 6.94178 on 1 procs for 702 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.522680378 -456.524226697 -456.524226697 Force two-norm initial, final = 0.868392 3.97359e-11 Force max component initial, final = 0.630103 1.21141e-11 Final line search alpha, max atom move = 1 1.21141e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6299 | 5.6299 | 5.6299 | 0.0 | 81.10 Neigh | 0.27634 | 0.27634 | 0.27634 | 0.0 | 3.98 Comm | 0.35535 | 0.35535 | 0.35535 | 0.0 | 5.12 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.0014009 | 0.0014009 | 0.0014009 | 0.0 | 0.02 Other | | 0.6785 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532805 -456.42246 -456.42246 236.46911 -690.53224 381.71582 1018.2237 -456.42246 0 532900 -456.425 -456.425 -4.1108098 -18.769126 5.3427779 1.0939188 -456.425 0 533000 -456.425 -456.425 0.46959385 1.9354827 0.72403598 -1.2507371 -456.425 0 533100 -456.425 -456.425 -0.731813 -1.6027799 -0.068044114 -0.524615 -456.425 0 533200 -456.425 -456.425 -0.047363193 -0.17324872 0.12973173 -0.098572584 -456.425 0 533300 -456.425 -456.425 -0.0001763866 -0.007837759 -0.0029139401 0.010222539 -456.425 0 533400 -456.425 -456.425 -0.00014184348 -3.1352798e-05 -0.00031648141 -7.7696225e-05 -456.425 0 533500 -456.425 -456.425 1.0438298e-07 1.5835726e-07 1.7073939e-08 1.3771775e-07 -456.425 0 533600 -456.425 -456.425 -1.4502241e-08 -4.8037421e-08 -1.1355363e-09 5.6662349e-09 -456.425 0 533700 -456.425 -456.425 -7.0609266e-09 -4.6944767e-09 -5.4502195e-09 -1.1038084e-08 -456.425 0 533713 -456.425 -456.425 1.1490862e-10 2.0648078e-09 -1.7405233e-10 -1.5460296e-09 -456.425 0 Loop time of 8.81798 on 1 procs for 908 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.422461437 -456.425001533 -456.425001533 Force two-norm initial, final = 1.09108 2.57415e-12 Force max component initial, final = 0.832915 1.68976e-12 Final line search alpha, max atom move = 1 1.68976e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5722 | 7.5722 | 7.5722 | 0.0 | 85.87 Neigh | 0.25877 | 0.25877 | 0.25877 | 0.0 | 2.93 Comm | 0.31167 | 0.31167 | 0.31167 | 0.0 | 3.53 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.00 Modify | 0.0221 | 0.0221 | 0.0221 | 0.0 | 0.25 Other | | 0.6528 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533713 -456.31008 -456.31008 235.58268 -794.08995 363.04404 1137.794 -456.31008 0 533800 -456.31314 -456.31314 5.8842904 11.274647 11.077362 -4.6991384 -456.31314 0 533900 -456.31315 -456.31315 -1.1355472 0.090115693 -2.4200095 -1.0767478 -456.31315 0 534000 -456.31315 -456.31315 -0.52032989 -0.34626282 -0.48007438 -0.73465248 -456.31315 0 534100 -456.31315 -456.31315 -0.43033912 -0.058576464 -0.67662765 -0.55581325 -456.31315 0 534137 -456.31315 -456.31315 -0.0097212279 -0.0096151165 -0.044107838 0.02455927 -456.31315 0 Loop time of 4.27129 on 1 procs for 424 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 = -456.310084892 -456.313151642 -456.313151642 Force two-norm initial, final = 1.21427 6.38517e-05 Force max component initial, final = 0.930857 3.6085e-05 Final line search alpha, max atom move = 1 3.6085e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3202 | 3.3202 | 3.3202 | 0.0 | 77.73 Neigh | 0.24245 | 0.24245 | 0.24245 | 0.0 | 5.68 Comm | 0.25879 | 0.25879 | 0.25879 | 0.0 | 6.06 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.02123 | 0.02123 | 0.02123 | 0.0 | 0.50 Other | | 0.4285 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534137 -456.19636 -456.19636 179.70011 -796.88454 195.67934 1140.3055 -456.19636 0 534200 -456.19928 -456.19928 -54.614114 -39.08463 -66.753167 -58.004545 -456.19928 0 534300 -456.19934 -456.19934 0.82559246 5.4550603 -10.773734 7.795451 -456.19934 0 534400 -456.19934 -456.19934 -0.21496116 -0.40138586 -1.3484777 1.10498 -456.19934 0 534500 -456.19934 -456.19934 0.15072655 0.10763118 0.20765179 0.13689668 -456.19934 0 534600 -456.19934 -456.19934 -0.011351333 -0.0070378502 -0.011212085 -0.015804063 -456.19934 0 534601 -456.19934 -456.19934 0.0067734397 0.0051546605 0.0015168119 0.013648847 -456.19934 0 Loop time of 4.66908 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 = -456.196361892 -456.199339356 -456.199339356 Force two-norm initial, final = 1.19055 1.8003e-05 Force max component initial, final = 0.93305 1.11662e-05 Final line search alpha, max atom move = 1 1.11662e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7533 | 3.7533 | 3.7533 | 0.0 | 80.39 Neigh | 0.28418 | 0.28418 | 0.28418 | 0.0 | 6.09 Comm | 0.26525 | 0.26525 | 0.26525 | 0.0 | 5.68 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.02 Other | | 0.3652 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534601 -456.09035 -456.09035 292.38202 -525.49292 290.7758 1111.8632 -456.09035 0 534700 -456.09308 -456.09308 -8.8579455 -13.269299 -5.5008562 -7.8036813 -456.09308 0 534800 -456.09308 -456.09308 -0.34869022 0.260798 -0.65302415 -0.65384452 -456.09308 0 534900 -456.09308 -456.09308 -0.56769056 -0.24478488 -1.1814561 -0.27683072 -456.09308 0 535000 -456.09308 -456.09308 0.23749297 0.099341347 0.49190248 0.12123508 -456.09308 0 535100 -456.09308 -456.09308 -0.1411231 -0.04466379 -0.12817038 -0.25053512 -456.09308 0 535200 -456.09308 -456.09308 0.040286336 0.070409993 0.042868253 0.0075807631 -456.09308 0 535258 -456.09308 -456.09308 0.00090325572 -0.0019575499 0.0033542401 0.001313077 -456.09308 0 Loop time of 6.55889 on 1 procs for 657 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 = -456.090354208 -456.093084453 -456.093084453 Force two-norm initial, final = 1.07654 3.5053e-06 Force max component initial, final = 0.909886 2.74513e-06 Final line search alpha, max atom move = 1 2.74513e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5522 | 5.5522 | 5.5522 | 0.0 | 84.65 Neigh | 0.46211 | 0.46211 | 0.46211 | 0.0 | 7.05 Comm | 0.15751 | 0.15751 | 0.15751 | 0.0 | 2.40 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.001296 | 0.001296 | 0.001296 | 0.0 | 0.02 Other | | 0.3855 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535258 -455.99966 -455.99966 198.24923 -591.02933 240.25826 945.51875 -455.99966 0 535300 -456.00153 -456.00153 -56.602856 -171.36459 -12.555092 14.111113 -456.00153 0 535400 -456.00162 -456.00162 4.1958972 10.969507 -1.8697439 3.4879288 -456.00162 0 535500 -456.00162 -456.00162 0.830331 1.7176716 0.33002267 0.44329871 -456.00162 0 535600 -456.00162 -456.00162 -0.019217577 -0.04633319 0.0078001724 -0.019119714 -456.00162 0 535700 -456.00162 -456.00162 -2.1819614e-06 -3.7231496e-06 -3.6801523e-06 8.5741779e-07 -456.00162 0 535717 -456.00162 -456.00162 7.0821568e-06 -5.9063915e-05 -3.6904565e-05 0.00011721495 -456.00162 0 Loop time of 4.69976 on 1 procs for 459 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 = -455.999660329 -456.001620258 -456.001620258 Force two-norm initial, final = 0.966962 1.28111e-07 Force max component initial, final = 0.773902 9.59307e-08 Final line search alpha, max atom move = 1 9.59307e-08 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9991 | 3.9991 | 3.9991 | 0.0 | 85.09 Neigh | 0.24593 | 0.24593 | 0.24593 | 0.0 | 5.23 Comm | 0.18357 | 0.18357 | 0.18357 | 0.0 | 3.91 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.02 Other | | 0.27 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535717 -455.92745 -455.92745 160.42745 -450.60413 184.88036 747.00612 -455.92745 0 535800 -455.92864 -455.92864 -17.257566 9.6117366 -43.074172 -18.310264 -455.92864 0 535900 -455.92865 -455.92865 -0.085511737 1.0396131 -2.9444467 1.6482984 -455.92865 0 536000 -455.92865 -455.92865 0.016283808 -0.33542727 -0.098772036 0.48305073 -455.92865 0 536100 -455.92865 -455.92865 -0.13078175 -0.12361247 -0.11710202 -0.15163077 -455.92865 0 536200 -455.92865 -455.92865 0.00014467633 -0.003392413 0.067661515 -0.063835073 -455.92865 0 536300 -455.92865 -455.92865 0.0014843122 0.0019956454 0.0011113593 0.0013459319 -455.92865 0 536400 -455.92865 -455.92865 -9.9241966e-06 3.9812164e-05 -2.0649692e-05 -4.8935061e-05 -455.92865 0 536500 -455.92865 -455.92865 3.3076171e-09 7.6680168e-09 7.7473802e-09 -5.4925456e-09 -455.92865 0 536600 -455.92865 -455.92865 -1.0072439e-08 2.3131409e-08 -4.3902449e-08 -9.4462781e-09 -455.92865 0 536622 -455.92865 -455.92865 -9.6166558e-09 -1.4286068e-08 -5.3624404e-09 -9.2014589e-09 -455.92865 0 Loop time of 8.81265 on 1 procs for 905 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.927446641 -455.928649483 -455.928649483 Force two-norm initial, final = 0.756048 1.70334e-11 Force max component initial, final = 0.611501 1.16976e-11 Final line search alpha, max atom move = 1 1.16976e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3517 | 7.3517 | 7.3517 | 0.0 | 83.42 Neigh | 0.26157 | 0.26157 | 0.26157 | 0.0 | 2.97 Comm | 0.32864 | 0.32864 | 0.32864 | 0.0 | 3.73 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0017517 | 0.0017517 | 0.0017517 | 0.0 | 0.02 Other | | 0.8687 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536622 -455.87714 -455.87714 114.59077 -292.78556 125.81928 510.73858 -455.87714 0 536700 -455.87769 -455.87769 18.079508 7.4306106 31.2866 15.521315 -455.87769 0 536800 -455.87769 -455.87769 0.69454403 -2.9320647 3.7677914 1.2479054 -455.87769 0 536900 -455.87769 -455.87769 0.55846019 -0.25209758 0.62370464 1.3037735 -455.87769 0 537000 -455.87769 -455.87769 -0.026241131 -0.011217861 0.086639614 -0.15414515 -455.87769 0 537100 -455.87769 -455.87769 0.011699822 0.01771203 0.0043591632 0.013028271 -455.87769 0 537200 -455.87769 -455.87769 -1.5283779e-05 6.3413708e-05 -4.2632444e-05 -6.6632602e-05 -455.87769 0 537203 -455.87769 -455.87769 -0.00027262291 -0.00029663594 -0.00022653149 -0.0002947013 -455.87769 0 Loop time of 5.63825 on 1 procs for 581 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 = -455.877139983 -455.877693882 -455.877693882 Force two-norm initial, final = 0.510384 4.14321e-07 Force max component initial, final = 0.418137 2.42894e-07 Final line search alpha, max atom move = 1 2.42894e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6316 | 4.6316 | 4.6316 | 0.0 | 82.15 Neigh | 0.16555 | 0.16555 | 0.16555 | 0.0 | 2.94 Comm | 0.27356 | 0.27356 | 0.27356 | 0.0 | 4.85 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.00 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.02 Other | | 0.5662 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537203 -455.85111 -455.85111 -31.854723 -178.69992 19.726523 63.409231 -455.85111 0 537300 -455.85123 -455.85123 3.8690037 -10.268544 26.708872 -4.8333177 -455.85123 0 537400 -455.85124 -455.85124 -3.7728025 -4.1215647 0.091137604 -7.2879804 -455.85124 0 537500 -455.85124 -455.85124 -1.2992046 -2.1843472 -0.56228721 -1.1509795 -455.85124 0 537600 -455.85124 -455.85124 -1.1490096 -0.88769523 -0.94363141 -1.6157022 -455.85124 0 537700 -455.85124 -455.85124 0.0069352441 -0.084523377 0.13686401 -0.031534904 -455.85124 0 537800 -455.85124 -455.85124 0.0003184575 0.00057798389 0.00061384652 -0.00023645792 -455.85124 0 537900 -455.85124 -455.85124 4.4672733e-07 1.8524647e-06 5.5579268e-07 -1.0680754e-06 -455.85124 0 538000 -455.85124 -455.85124 1.7104936e-07 3.8539927e-07 2.6205619e-08 1.0154319e-07 -455.85124 0 538100 -455.85124 -455.85124 2.6355085e-08 5.0768607e-09 2.6914635e-08 4.707376e-08 -455.85124 0 538163 -455.85124 -455.85124 1.3120235e-09 1.4972152e-08 -3.6153318e-09 -7.42075e-09 -455.85124 0 Loop time of 9.19692 on 1 procs for 960 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.851114419 -455.851237978 -455.851237978 Force two-norm initial, final = 0.167213 1.41912e-11 Force max component initial, final = 0.146311 1.2259e-11 Final line search alpha, max atom move = 1 1.2259e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3262 | 7.3262 | 7.3262 | 0.0 | 79.66 Neigh | 0.22094 | 0.22094 | 0.22094 | 0.0 | 2.40 Comm | 0.35022 | 0.35022 | 0.35022 | 0.0 | 3.81 Output | 0.016683 | 0.016683 | 0.016683 | 0.0 | 0.18 Modify | 0.0019062 | 0.0019062 | 0.0019062 | 0.0 | 0.02 Other | | 1.281 | | | 13.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538163 -455.85179 -455.85179 -27.39239 36.877526 -6.8491464 -112.20555 -455.85179 0 538200 -455.85182 -455.85182 3.3553545 3.304411 4.4043547 2.3572977 -455.85182 0 538300 -455.85183 -455.85183 -0.43082027 1.0857035 -1.8006894 -0.57747494 -455.85183 0 538400 -455.85183 -455.85183 0.21059852 -0.05426191 0.20691215 0.47914531 -455.85183 0 538500 -455.85183 -455.85183 -0.017289611 0.014754305 -0.10920323 0.042580095 -455.85183 0 538515 -455.85183 -455.85183 -0.029082451 -0.042173232 0.0010732772 -0.046147398 -455.85183 0 Loop time of 3.44492 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 = -455.851794163 -455.851830047 -455.851830047 Force two-norm initial, final = 0.099154 5.74282e-05 Force max component initial, final = 0.0918676 3.77833e-05 Final line search alpha, max atom move = 1 3.77833e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9464 | 2.9464 | 2.9464 | 0.0 | 85.53 Neigh | 0.16003 | 0.16003 | 0.16003 | 0.0 | 4.65 Comm | 0.089383 | 0.089383 | 0.089383 | 0.0 | 2.59 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.00 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.02 Other | | 0.2483 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538515 -455.87883 -455.87883 -147.54104 130.95274 -34.849636 -538.72624 -455.87883 0 538600 -455.87926 -455.87926 13.470793 3.9170912 18.540775 17.954512 -455.87926 0 538700 -455.87927 -455.87927 0.16927879 -0.057833425 -0.3589755 0.9246453 -455.87927 0 538800 -455.87927 -455.87927 1.6730659 1.2110711 1.29214 2.5159868 -455.87927 0 538900 -455.87927 -455.87927 0.45772992 0.65513634 0.66278714 0.055266274 -455.87927 0 539000 -455.87927 -455.87927 -0.00014139851 -0.034014283 0.00033166704 0.033258421 -455.87927 0 539002 -455.87927 -455.87927 0.0099302042 0.016012297 0.0093142032 0.0044641121 -455.87927 0 Loop time of 4.89891 on 1 procs for 487 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 = -455.878833166 -455.879270084 -455.879270084 Force two-norm initial, final = 0.464921 1.94086e-05 Force max component initial, final = 0.441071 1.31077e-05 Final line search alpha, max atom move = 1 1.31077e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9406 | 3.9406 | 3.9406 | 0.0 | 80.44 Neigh | 0.33817 | 0.33817 | 0.33817 | 0.0 | 6.90 Comm | 0.19297 | 0.19297 | 0.19297 | 0.0 | 3.94 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.02 Other | | 0.426 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25085 ave 25085 max 25085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25085 Ave neighs/atom = 216.25 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539002 -455.93175 -455.93175 -170.99019 251.31775 -132.33882 -631.9495 -455.93175 0 539100 -455.93255 -455.93255 13.270047 9.7841026 21.728292 8.2977457 -455.93255 0 539200 -455.93256 -455.93256 -0.5893796 -1.5254364 0.25936067 -0.50206306 -455.93256 0 539300 -455.93256 -455.93256 -0.51068826 -0.68594689 -0.97470819 0.1285903 -455.93256 0 539400 -455.93256 -455.93256 0.015660937 -0.056625411 -0.011650273 0.1152585 -455.93256 0 539500 -455.93256 -455.93256 -0.003447017 0.018866526 -0.026012283 -0.0031952945 -455.93256 0 539564 -455.93256 -455.93256 -0.00035312346 -0.00099608348 0.0014261795 -0.0014894664 -455.93256 0 Loop time of 5.68706 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 = -455.931753665 -455.932563259 -455.932563259 Force two-norm initial, final = 0.588343 1.89159e-06 Force max component initial, final = 0.517337 1.21938e-06 Final line search alpha, max atom move = 1 1.21938e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4527 | 4.4527 | 4.4527 | 0.0 | 78.30 Neigh | 0.39758 | 0.39758 | 0.39758 | 0.0 | 6.99 Comm | 0.23486 | 0.23486 | 0.23486 | 0.0 | 4.13 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.02 Other | | 0.6006 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539564 -456.00806 -456.00806 -94.472979 565.30327 -149.11809 -699.60412 -456.00806 0 539600 -456.00925 -456.00925 -2.4878975 -41.3461 -9.8716599 43.754067 -456.00925 0 539700 -456.00932 -456.00932 -0.73500356 7.7413623 -1.7075523 -8.2388208 -456.00932 0 539800 -456.00933 -456.00933 0.23313788 0.79849911 0.72888422 -0.82796968 -456.00933 0 539900 -456.00933 -456.00933 -1.1105838 -1.0077783 -1.5474261 -0.77654695 -456.00933 0 540000 -456.00933 -456.00933 -0.010518108 -0.10511639 -0.11893085 0.19249291 -456.00933 0 540100 -456.00933 -456.00933 0.068570254 0.034816878 0.10161303 0.069280856 -456.00933 0 540200 -456.00933 -456.00933 0.01810816 0.052604234 0.03505247 -0.033332225 -456.00933 0 540300 -456.00933 -456.00933 -7.0103748e-05 -0.005216513 -0.0035673635 0.0085735652 -456.00933 0 540399 -456.00933 -456.00933 1.2463609e-07 9.174095e-07 8.9792705e-07 -1.4414283e-06 -456.00933 0 Loop time of 8.10256 on 1 procs for 835 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.008062959 -456.009326772 -456.009326772 Force two-norm initial, final = 0.773946 1.79138e-09 Force max component initial, final = 0.572657 1.17999e-09 Final line search alpha, max atom move = 1 1.17999e-09 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8796 | 6.8796 | 6.8796 | 0.0 | 84.91 Neigh | 0.21057 | 0.21057 | 0.21057 | 0.0 | 2.60 Comm | 0.37788 | 0.37788 | 0.37788 | 0.0 | 4.66 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0016296 | 0.0016296 | 0.0016296 | 0.0 | 0.02 Other | | 0.6326 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25093 ave 25093 max 25093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25093 Ave neighs/atom = 216.319 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540399 -456.10307 -456.10307 -227.87954 571.35977 -286.93449 -968.06391 -456.10307 0 540400 -456.10327 -456.10327 177.98308 256.13928 63.174704 214.63527 -456.10327 0 540500 -456.10531 -456.10531 5.8067475 16.930748 13.380063 -12.890569 -456.10531 0 540600 -456.10531 -456.10531 -0.36756175 2.0385253 3.2289639 -6.3701744 -456.10531 0 540700 -456.10531 -456.10531 -1.8444622 -1.9671991 -1.4009938 -2.1651936 -456.10531 0 540800 -456.10531 -456.10531 0.036114216 0.027208509 0.039455233 0.041678904 -456.10531 0 540900 -456.10531 -456.10531 5.9746833e-05 7.8853395e-05 -7.3047558e-05 0.00017343466 -456.10531 0 541000 -456.10531 -456.10531 6.2080942e-07 2.6895885e-06 -4.4033054e-07 -3.8682968e-07 -456.10531 0 541100 -456.10531 -456.10531 1.5975631e-08 -6.7323231e-09 3.1885355e-08 2.2773862e-08 -456.10531 0 541119 -456.10531 -456.10531 9.3511543e-09 -6.3656384e-08 5.6347577e-08 3.536227e-08 -456.10531 0 Loop time of 6.9925 on 1 procs for 720 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 = -456.103069817 -456.105311798 -456.105311798 Force two-norm initial, final = 0.985063 7.7603e-11 Force max component initial, final = 0.792344 5.2083e-11 Final line search alpha, max atom move = 1 5.2083e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7175 | 5.7175 | 5.7175 | 0.0 | 81.77 Neigh | 0.17319 | 0.17319 | 0.17319 | 0.0 | 2.48 Comm | 0.25683 | 0.25683 | 0.25683 | 0.0 | 3.67 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.017623 | 0.017623 | 0.017623 | 0.0 | 0.25 Other | | 0.827 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25105 ave 25105 max 25105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25105 Ave neighs/atom = 216.422 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541119 -456.2125 -456.2125 -351.1863 507.77169 -326.2127 -1235.1179 -456.2125 0 541200 -456.21562 -456.21562 -2.0691198 -39.145687 27.916059 5.0222686 -456.21562 0 541300 -456.21569 -456.21569 -4.333247 -6.3323122 8.404617 -15.072046 -456.21569 0 541400 -456.21569 -456.21569 0.60351906 1.0959262 0.88456704 -0.16993603 -456.21569 0 541500 -456.21569 -456.21569 -0.017043459 -0.15330507 0.095102706 0.0070719821 -456.21569 0 541530 -456.21569 -456.21569 -0.062297137 -0.0029178454 -0.10267874 -0.081294821 -456.21569 0 Loop time of 4.39003 on 1 procs for 411 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 = -456.212500487 -456.215693417 -456.215693417 Force two-norm initial, final = 1.16487 0.000107569 Force max component initial, final = 1.01077 8.40193e-05 Final line search alpha, max atom move = 1 8.40193e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2049 | 3.2049 | 3.2049 | 0.0 | 73.01 Neigh | 0.44084 | 0.44084 | 0.44084 | 0.0 | 10.04 Comm | 0.26858 | 0.26858 | 0.26858 | 0.0 | 6.12 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.00 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.02 Other | | 0.4747 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541530 -456.32914 -456.32914 -205.82089 763.62854 -267.80792 -1113.2833 -456.32914 0 541600 -456.33226 -456.33226 0.45485721 41.280753 -19.503945 -20.412236 -456.33226 0 541700 -456.33234 -456.33234 2.2724151 2.0413303 3.8465362 0.92937868 -456.33234 0 541800 -456.33234 -456.33234 0.63201948 -0.78325177 0.88824594 1.7910643 -456.33234 0 541900 -456.33234 -456.33234 0.70237051 1.657444 0.22127637 0.22839112 -456.33234 0 542000 -456.33234 -456.33234 0.033995854 0.053455731 -0.0055381686 0.054069999 -456.33234 0 542100 -456.33234 -456.33234 0.0001586394 -0.00193769 -0.00028070475 0.002694313 -456.33234 0 542144 -456.33234 -456.33234 -0.00014994953 -0.00041701504 0.00027720311 -0.00031003667 -456.33234 0 Loop time of 6.40104 on 1 procs for 614 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 = -456.329143965 -456.332343416 -456.332343416 Force two-norm initial, final = 1.16601 6.38746e-07 Force max component initial, final = 0.91086 3.4104e-07 Final line search alpha, max atom move = 1 3.4104e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0795 | 5.0795 | 5.0795 | 0.0 | 79.36 Neigh | 0.58621 | 0.58621 | 0.58621 | 0.0 | 9.16 Comm | 0.2279 | 0.2279 | 0.2279 | 0.0 | 3.56 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.02 Other | | 0.5059 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 122 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542144 -456.44201 -456.44201 -227.86063 753.88981 -360.24063 -1077.2311 -456.44201 0 542200 -456.44516 -456.44516 35.980792 41.994048 22.439195 43.509135 -456.44516 0 542300 -456.44537 -456.44537 -2.4867572 -2.2467378 -0.77735651 -4.4361772 -456.44537 0 542400 -456.44538 -456.44538 -3.3520946 -5.4044148 -2.0047436 -2.6471255 -456.44538 0 542500 -456.44538 -456.44538 -0.53602631 0.52202103 -4.3238683 2.1937683 -456.44538 0 542600 -456.44538 -456.44538 0.36952791 1.0566099 0.4051922 -0.35321836 -456.44538 0 542700 -456.44538 -456.44538 0.35611474 0.58382935 0.38529484 0.099220019 -456.44538 0 542800 -456.44538 -456.44538 0.056386421 0.024445339 0.0046168509 0.14009707 -456.44538 0 542900 -456.44538 -456.44538 0.3974282 0.041862272 0.22834733 0.92207498 -456.44538 0 543000 -456.44538 -456.44538 0.00029128627 -0.0051155783 0.0036397309 0.0023497061 -456.44538 0 543100 -456.44538 -456.44538 -2.2998985e-07 -3.8537956e-06 -4.0655541e-06 7.2293801e-06 -456.44538 0 543200 -456.44538 -456.44538 -1.1797101e-07 -2.790973e-07 5.8072427e-08 -1.3288817e-07 -456.44538 0 543300 -456.44538 -456.44538 -7.7902613e-08 -9.4957304e-09 -1.1698126e-07 -1.0723085e-07 -456.44538 0 543400 -456.44538 -456.44538 -3.4500098e-08 -5.8025175e-08 -3.5470623e-08 -1.0004496e-08 -456.44538 0 543437 -456.44538 -456.44538 3.4234178e-08 2.0840353e-08 1.0021477e-08 7.1840705e-08 -456.44538 0 Loop time of 12.5838 on 1 procs for 1293 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.442014662 -456.445376913 -456.445376913 Force two-norm initial, final = 1.15339 6.82806e-11 Force max component initial, final = 0.881208 5.87769e-11 Final line search alpha, max atom move = 1 5.87769e-11 Iterations, force evaluations = 1293 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.669 | 10.669 | 10.669 | 0.0 | 84.79 Neigh | 0.3022 | 0.3022 | 0.3022 | 0.0 | 2.40 Comm | 0.46092 | 0.46092 | 0.46092 | 0.0 | 3.66 Output | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.00 Modify | 0.023017 | 0.023017 | 0.023017 | 0.0 | 0.18 Other | | 1.128 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 84 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543437 -456.54052 -456.54052 -258.89814 557.54562 -386.25913 -947.9809 -456.54052 0 543500 -456.54311 -456.54311 -33.789934 2.5958369 -213.39827 109.43263 -456.54311 0 543600 -456.54323 -456.54323 1.7619223 -2.5238221 8.7687756 -0.95918669 -456.54323 0 543700 -456.54323 -456.54323 -0.62464268 2.453272 -1.9199202 -2.4072799 -456.54323 0 543800 -456.54324 -456.54324 1.2649826 -0.68135062 4.9673368 -0.49103844 -456.54324 0 543900 -456.54324 -456.54324 0.053403221 0.47283356 0.10553609 -0.41815999 -456.54324 0 544000 -456.54324 -456.54324 0.0021428928 -0.014080639 0.0049426346 0.015566683 -456.54324 0 544100 -456.54324 -456.54324 0.00012110934 0.00014148245 9.2916225e-05 0.00012892933 -456.54324 0 544111 -456.54324 -456.54324 -2.3301421e-05 -0.00019449544 4.0607104e-05 8.3984076e-05 -456.54324 0 Loop time of 6.79387 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 = -456.540515757 -456.543235366 -456.543235366 Force two-norm initial, final = 0.988486 1.9716e-07 Force max component initial, final = 0.77532 1.58993e-07 Final line search alpha, max atom move = 1 1.58993e-07 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2873 | 5.2873 | 5.2873 | 0.0 | 77.82 Neigh | 0.37695 | 0.37695 | 0.37695 | 0.0 | 5.55 Comm | 0.35954 | 0.35954 | 0.35954 | 0.0 | 5.29 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.0013161 | 0.0013161 | 0.0013161 | 0.0 | 0.02 Other | | 0.7685 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 85 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544111 -456.61274 -456.61274 -110.09888 666.11461 -334.20247 -662.20878 -456.61274 0 544200 -456.61394 -456.61394 4.8718892 5.5282281 7.0616293 2.0258101 -456.61394 0 544300 -456.61396 -456.61396 1.2378682 0.16646269 1.597773 1.949369 -456.61396 0 544400 -456.61396 -456.61396 -0.33896301 -0.75946218 -1.4236684 1.1662416 -456.61396 0 544500 -456.61396 -456.61396 0.010018475 0.032908855 -0.0046270121 0.0017735805 -456.61396 0 544600 -456.61396 -456.61396 -0.00029027211 0.012081396 -0.016902511 0.0039502985 -456.61396 0 544700 -456.61396 -456.61396 -2.089637e-05 -6.2663892e-05 1.8695395e-06 -1.8947589e-06 -456.61396 0 544800 -456.61396 -456.61396 -7.2513225e-06 -8.0226436e-06 -6.8000484e-06 -6.9312754e-06 -456.61396 0 544900 -456.61396 -456.61396 3.2150731e-08 6.8919106e-09 2.6957927e-08 6.2602356e-08 -456.61396 0 544994 -456.61396 -456.61396 1.2581335e-08 -9.5858675e-10 1.8452391e-08 2.0250202e-08 -456.61396 0 Loop time of 8.62512 on 1 procs for 883 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 = -456.612744292 -456.613956155 -456.613956155 Force two-norm initial, final = 0.836084 2.60619e-11 Force max component initial, final = 0.544676 1.65603e-11 Final line search alpha, max atom move = 1 1.65603e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3577 | 7.3577 | 7.3577 | 0.0 | 85.31 Neigh | 0.21404 | 0.21404 | 0.21404 | 0.0 | 2.48 Comm | 0.31543 | 0.31543 | 0.31543 | 0.0 | 3.66 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0017579 | 0.0017579 | 0.0017579 | 0.0 | 0.02 Other | | 0.7358 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544994 -456.64689 -456.64689 28.242524 598.11217 -286.75149 -226.63311 -456.64689 0 545000 -456.64711 -456.64711 -11.453436 -12.628302 -17.730169 -4.001836 -456.64711 0 545100 -456.64719 -456.64719 -3.2754987 -2.1132346 -3.4886688 -4.2245928 -456.64719 0 545200 -456.64719 -456.64719 2.7767335 2.720454 1.7037435 3.9060031 -456.64719 0 545300 -456.64719 -456.64719 -0.5604188 -0.30221663 -0.19514709 -1.1838927 -456.64719 0 545400 -456.64719 -456.64719 -0.014074122 -0.80484655 0.39940088 0.36322331 -456.64719 0 545499 -456.64719 -456.64719 -0.011670067 -0.015428181 -0.0041217806 -0.01546024 -456.64719 0 Loop time of 4.95222 on 1 procs for 505 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 = -456.646885546 -456.647193149 -456.647193149 Force two-norm initial, final = 0.579735 1.83465e-05 Force max component initial, final = 0.489036 1.26419e-05 Final line search alpha, max atom move = 1 1.26419e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0653 | 4.0653 | 4.0653 | 0.0 | 82.09 Neigh | 0.2889 | 0.2889 | 0.2889 | 0.0 | 5.83 Comm | 0.1314 | 0.1314 | 0.1314 | 0.0 | 2.65 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.02 Other | | 0.4653 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545499 -456.63563 -456.63563 24.241901 262.13494 -302.16053 112.75129 -456.63563 0 545500 -456.63566 -456.63566 -28.300801 1.9630105 -32.440124 -54.42529 -456.63566 0 545600 -456.63569 -456.63569 0.10668585 0.21572682 -0.42885833 0.53318905 -456.63569 0 545700 -456.63569 -456.63569 -0.82650897 0.020483915 -1.5851954 -0.91481541 -456.63569 0 545800 -456.63569 -456.63569 0.0042967592 0.12801686 -0.23519113 0.12006455 -456.63569 0 545900 -456.63569 -456.63569 -0.016375164 0.12762979 -0.11189763 -0.06485765 -456.63569 0 546000 -456.63569 -456.63569 -0.00033987947 -0.0011878341 0.00049804838 -0.00032985266 -456.63569 0 546100 -456.63569 -456.63569 -3.2236528e-06 -1.6065804e-06 -5.1033261e-06 -2.9610519e-06 -456.63569 0 546200 -456.63569 -456.63569 1.6443758e-09 1.6581876e-09 -2.4205089e-09 5.6954486e-09 -456.63569 0 546206 -456.63569 -456.63569 2.726575e-08 2.8453238e-08 5.5198839e-08 -1.8548261e-09 -456.63569 0 Loop time of 6.70585 on 1 procs for 707 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 = -456.635626512 -456.635692691 -456.635692691 Force two-norm initial, final = 0.342136 5.09729e-11 Force max component initial, final = 0.247059 4.51391e-11 Final line search alpha, max atom move = 1 4.51391e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0507 | 6.0507 | 6.0507 | 0.0 | 90.23 Neigh | 0.024784 | 0.024784 | 0.024784 | 0.0 | 0.37 Comm | 0.25042 | 0.25042 | 0.25042 | 0.0 | 3.73 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.0013995 | 0.0013995 | 0.0013995 | 0.0 | 0.02 Other | | 0.3782 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546206 -456.57706 -456.57706 56.524006 -57.450862 -260.89614 487.91902 -456.57706 0 546300 -456.57815 -456.57815 -2.4802483 -3.1056698 -3.0953767 -1.2396983 -456.57815 0 546400 -456.57816 -456.57816 -4.3181822 -9.5255537 -0.17799396 -3.250999 -456.57816 0 546500 -456.57817 -456.57817 1.2819752 5.5173057 -4.1367683 2.4653883 -456.57817 0 546600 -456.57817 -456.57817 -0.3413938 0.18763414 -0.24605791 -0.96575763 -456.57817 0 546700 -456.57817 -456.57817 -0.66704674 -0.87413633 -0.58439895 -0.54260493 -456.57817 0 546800 -456.57817 -456.57817 0.019581921 0.20809706 0.003539922 -0.15289122 -456.57817 0 546900 -456.57817 -456.57817 0.008843008 0.014481827 0.06133898 -0.049291783 -456.57817 0 547000 -456.57817 -456.57817 5.0645437e-05 0.00057405141 -0.00051516019 9.3045091e-05 -456.57817 0 547100 -456.57817 -456.57817 1.0238086e-06 -1.996268e-06 1.0555448e-08 5.0571385e-06 -456.57817 0 547200 -456.57817 -456.57817 -2.0440932e-08 -5.1273072e-08 3.3395175e-09 -1.338924e-08 -456.57817 0 547244 -456.57817 -456.57817 2.9024221e-08 -4.5872725e-08 5.6521485e-08 7.6423904e-08 -456.57817 0 Loop time of 10.1616 on 1 procs for 1038 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.577064412 -456.57817027 -456.57817027 Force two-norm initial, final = 0.480845 9.20507e-11 Force max component initial, final = 0.398949 6.24812e-11 Final line search alpha, max atom move = 1 6.24812e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4613 | 8.4613 | 8.4613 | 0.0 | 83.27 Neigh | 0.35994 | 0.35994 | 0.35994 | 0.0 | 3.54 Comm | 0.35365 | 0.35365 | 0.35365 | 0.0 | 3.48 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.00 Modify | 0.002054 | 0.002054 | 0.002054 | 0.0 | 0.02 Other | | 0.9843 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 74 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547244 -456.47778 -456.47778 202.58389 -307.58686 -120.96398 1036.3025 -456.47778 0 547300 -456.48011 -456.48011 1.2049722 0.78272117 43.685966 -40.853771 -456.48011 0 547400 -456.48021 -456.48021 -0.77156875 -3.0894795 -0.14782225 0.92259552 -456.48021 0 547500 -456.48021 -456.48021 -0.81549612 0.34857032 -1.1629821 -1.6320766 -456.48021 0 547600 -456.48021 -456.48021 0.098792202 -0.46915905 0.10895729 0.65657837 -456.48021 0 547700 -456.48021 -456.48021 0.0013225348 0.005332933 0.0024148977 -0.0037802262 -456.48021 0 547800 -456.48021 -456.48021 -7.4724662e-06 -5.0177637e-05 -9.5082064e-05 0.0001228423 -456.48021 0 547894 -456.48021 -456.48021 3.9418891e-06 3.5498188e-06 4.5891801e-06 3.6866685e-06 -456.48021 0 Loop time of 6.47658 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 = -456.4777771 -456.480212724 -456.480212724 Force two-norm initial, final = 0.931004 6.1469e-09 Force max component initial, final = 0.847413 3.75316e-09 Final line search alpha, max atom move = 1 3.75316e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3504 | 5.3504 | 5.3504 | 0.0 | 82.61 Neigh | 0.40211 | 0.40211 | 0.40211 | 0.0 | 6.21 Comm | 0.2232 | 0.2232 | 0.2232 | 0.0 | 3.45 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.021663 | 0.021663 | 0.021663 | 0.0 | 0.33 Other | | 0.4789 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547894 -456.34503 -456.34503 494.91976 -239.61478 -18.568828 1742.9429 -456.34503 0 547900 -456.34826 -456.34826 36.091539 82.57962 21.655781 4.0392154 -456.34826 0 548000 -456.35035 -456.35035 -2.9122903 5.7046561 0.43125881 -14.872786 -456.35035 0 548100 -456.35036 -456.35036 0.14806986 -4.0592979 3.3691024 1.1344051 -456.35036 0 548200 -456.35037 -456.35037 -1.7313724 1.7363841 0.91302984 -7.843531 -456.35037 0 548300 -456.35037 -456.35037 -0.87313581 -0.66013699 -1.3101903 -0.64908014 -456.35037 0 548369 -456.35037 -456.35037 0.018189946 0.012049892 0.017924863 0.024595083 -456.35037 0 Loop time of 4.98987 on 1 procs for 475 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 = -456.345032252 -456.350367418 -456.350367418 Force two-norm initial, final = 1.49059 2.68798e-05 Force max component initial, final = 1.42543 2.01116e-05 Final line search alpha, max atom move = 1 2.01116e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8417 | 3.8417 | 3.8417 | 0.0 | 76.99 Neigh | 0.59732 | 0.59732 | 0.59732 | 0.0 | 11.97 Comm | 0.18307 | 0.18307 | 0.18307 | 0.0 | 3.67 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.02 Other | | 0.3667 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 101 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548369 -456.19215 -456.19215 386.54938 -446.37816 -45.207075 1651.2334 -456.19215 0 548400 -456.19767 -456.19767 56.427382 -186.30523 95.57177 260.01561 -456.19767 0 548500 -456.19802 -456.19802 -2.2499989 13.298518 -37.064952 17.016438 -456.19802 0 548600 -456.19803 -456.19803 0.49151461 3.2312719 0.96416045 -2.7208885 -456.19803 0 548700 -456.19803 -456.19803 -1.6541197 -4.3249653 -0.0043246029 -0.63306912 -456.19803 0 548800 -456.19803 -456.19803 0.24480104 -0.083844707 0.24036941 0.57787843 -456.19803 0 548900 -456.19803 -456.19803 0.10156956 0.17865529 -0.1429271 0.26898048 -456.19803 0 549000 -456.19803 -456.19803 -0.011264018 0.080769489 0.099352243 -0.21391378 -456.19803 0 549100 -456.19803 -456.19803 0.10440321 0.16264025 0.22061243 -0.070043048 -456.19803 0 549153 -456.19803 -456.19803 0.00014810061 0.0001669825 -0.00027291991 0.00055023924 -456.19803 0 Loop time of 7.84576 on 1 procs for 784 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.19214817 -456.198030908 -456.198030908 Force two-norm initial, final = 1.46702 3.66761e-06 Force max component initial, final = 1.35082 7.81884e-07 Final line search alpha, max atom move = 1 7.81884e-07 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.088 | 6.088 | 6.088 | 0.0 | 77.60 Neigh | 0.45519 | 0.45519 | 0.45519 | 0.0 | 5.80 Comm | 0.38227 | 0.38227 | 0.38227 | 0.0 | 4.87 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0015502 | 0.0015502 | 0.0015502 | 0.0 | 0.02 Other | | 0.9185 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549153 -456.02786 -456.02786 383.03887 -655.41401 4.6018376 1799.9288 -456.02786 0 549200 -456.03494 -456.03494 -70.164727 -57.066191 -59.117921 -94.310069 -456.03494 0 549300 -456.03533 -456.03533 -7.561354 -11.86477 -1.8542957 -8.9649962 -456.03533 0 549400 -456.03534 -456.03534 1.2631372 -0.93574046 -0.37864371 5.1037959 -456.03534 0 549500 -456.03534 -456.03534 -0.026770535 -0.047134798 0.063199515 -0.096376322 -456.03534 0 549600 -456.03534 -456.03534 0.0056411149 0.0046914642 0.0055751221 0.0066567584 -456.03534 0 549645 -456.03534 -456.03534 -0.00063150104 -0.00077267632 -0.00064680842 -0.00047501837 -456.03534 0 Loop time of 5.07469 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.02786373 -456.035342225 -456.035342225 Force two-norm initial, final = 1.63556 1.07888e-06 Force max component initial, final = 1.47281 6.32647e-07 Final line search alpha, max atom move = 1 6.32647e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2331 | 4.2331 | 4.2331 | 0.0 | 83.42 Neigh | 0.40314 | 0.40314 | 0.40314 | 0.0 | 7.94 Comm | 0.052707 | 0.052707 | 0.052707 | 0.0 | 1.04 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.02 Other | | 0.3847 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549645 -455.96525 -455.96525 87.536296 -5.5268864 -259.10014 527.23591 -455.96525 0 549700 -455.96617 -455.96617 -4.836185 -2.4601225 -12.399889 0.35145686 -455.96617 0 549800 -455.96621 -455.96621 -0.28536435 0.97701882 3.3344266 -5.1675385 -455.96621 0 549900 -455.96621 -455.96621 0.40892474 -0.24826391 -0.42641841 1.9014565 -455.96621 0 550000 -455.96621 -455.96621 0.67657738 -0.20456169 1.4829161 0.75137777 -455.96621 0 550100 -455.96621 -455.96621 0.044424574 0.1499875 -0.0039007669 -0.012813016 -455.96621 0 550156 -455.96621 -455.96621 0.0019804981 -0.0089112074 0.012251717 0.0026009846 -455.96621 0 Loop time of 5.16846 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 = -455.965252666 -455.966206772 -455.966206772 Force two-norm initial, final = 0.512889 1.52789e-05 Force max component initial, final = 0.431563 1.00302e-05 Final line search alpha, max atom move = 1 1.00302e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0677 | 4.0677 | 4.0677 | 0.0 | 78.70 Neigh | 0.27914 | 0.27914 | 0.27914 | 0.0 | 5.40 Comm | 0.22386 | 0.22386 | 0.22386 | 0.0 | 4.33 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.021377 | 0.021377 | 0.021377 | 0.0 | 0.41 Other | | 0.5762 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550156 -455.78864 -455.78864 436.036 -526.84471 -8.0735946 1843.0263 -455.78864 0 550200 -455.79552 -455.79552 -6.1704119 -133.9007 -78.003355 193.39282 -455.79552 0 550300 -455.79575 -455.79575 -1.4891276 -1.8879238 -1.4996277 -1.0798313 -455.79575 0 550400 -455.79575 -455.79575 0.10553418 0.2496442 0.24857985 -0.18162151 -455.79575 0 550500 -455.79575 -455.79575 0.095613733 0.076123206 0.36149591 -0.15077791 -455.79575 0 550600 -455.79575 -455.79575 -0.0059675338 -0.0075865185 -0.0036673341 -0.0066487486 -455.79575 0 550700 -455.79575 -455.79575 1.4039241e-06 6.5960568e-06 8.0654061e-06 -1.0449691e-05 -455.79575 0 550800 -455.79575 -455.79575 6.0865876e-07 1.5696267e-07 1.0633099e-06 6.0570366e-07 -455.79575 0 550894 -455.79575 -455.79575 -2.8327763e-09 -1.2335654e-08 8.9284791e-09 -5.0911534e-09 -455.79575 0 Loop time of 7.13183 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.788635074 -455.795752034 -455.795752034 Force two-norm initial, final = 1.64524 2.05167e-11 Force max component initial, final = 1.50874 1.01032e-11 Final line search alpha, max atom move = 1 1.01032e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8956 | 5.8956 | 5.8956 | 0.0 | 82.67 Neigh | 0.24384 | 0.24384 | 0.24384 | 0.0 | 3.42 Comm | 0.29494 | 0.29494 | 0.29494 | 0.0 | 4.14 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0014999 | 0.0014999 | 0.0014999 | 0.0 | 0.02 Other | | 0.6958 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550894 -455.62945 -455.62945 352.87184 -676.87884 3.7279168 1731.7664 -455.62945 0 550900 -455.63366 -455.63366 -2.1215256 -72.396264 104.60185 -38.570168 -455.63366 0 551000 -455.63558 -455.63558 -19.103365 -39.268948 -16.017883 -2.0232625 -455.63558 0 551100 -455.63561 -455.63561 1.4890827 2.9409577 -1.1924161 2.7187065 -455.63561 0 551200 -455.63561 -455.63561 1.9815076 2.870188 1.1790973 1.8952375 -455.63561 0 551300 -455.63561 -455.63561 0.087034628 0.10699975 0.04402435 0.11007979 -455.63561 0 551400 -455.63561 -455.63561 -0.035373978 -0.12018688 -0.054230741 0.06829569 -455.63561 0 551500 -455.63561 -455.63561 6.8442167e-05 -0.00032837791 -0.00015514893 0.00068885335 -455.63561 0 551595 -455.63561 -455.63561 0.00058511735 0.00063383324 0.00077135982 0.00035015899 -455.63561 0 Loop time of 7.02764 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 = -455.629453189 -455.63561198 -455.63561198 Force two-norm initial, final = 1.59034 8.91936e-07 Force max component initial, final = 1.41807 6.31736e-07 Final line search alpha, max atom move = 1 6.31736e-07 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3795 | 5.3795 | 5.3795 | 0.0 | 76.55 Neigh | 0.46633 | 0.46633 | 0.46633 | 0.0 | 6.64 Comm | 0.30881 | 0.30881 | 0.30881 | 0.0 | 4.39 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.017761 | 0.017761 | 0.017761 | 0.0 | 0.25 Other | | 0.855 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24989 ave 24989 max 24989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24989 Ave neighs/atom = 215.422 Neighbor list builds = 91 Dangerous builds = 55 Displacing atoms ... WARNING: Using '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) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551595 -455.48738 -455.48738 380.8333 -466.13504 22.35222 1586.2827 -455.48738 0 551600 -455.49081 -455.49081 73.725294 113.63617 53.611182 53.928529 -455.49081 0 551700 -455.49244 -455.49244 -5.1172516 -0.9718885 -7.7212361 -6.6586301 -455.49244 0 551800 -455.49245 -455.49245 0.88312583 1.7078166 -0.065677481 1.0072384 -455.49245 0 551900 -455.49245 -455.49245 0.37648744 1.3230766 -0.3214275 0.12781327 -455.49245 0 552000 -455.49245 -455.49245 0.0034253376 -0.048313559 -0.17600246 0.23459204 -455.49245 0 552100 -455.49245 -455.49245 0.11940797 0.23028264 0.29674451 -0.16880325 -455.49245 0 552140 -455.49245 -455.49245 -0.0076688124 0.0020811836 -0.0086579515 -0.016429669 -455.49245 0 Loop time of 5.35964 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 = -455.487380081 -455.492448832 -455.492448832 Force two-norm initial, final = 1.41689 2.31866e-05 Force max component initial, final = 1.29926 1.3456e-05 Final line search alpha, max atom move = 1 1.3456e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2857 | 4.2857 | 4.2857 | 0.0 | 79.96 Neigh | 0.17698 | 0.17698 | 0.17698 | 0.0 | 3.30 Comm | 0.30982 | 0.30982 | 0.30982 | 0.0 | 5.78 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.02 Other | | 0.5859 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24976 ave 24976 max 24976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24976 Ave neighs/atom = 215.31 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552140 -455.3679 -455.3679 332.09708 -506.75404 146.21072 1356.8346 -455.3679 0 552200 -455.3715 -455.3715 -12.191507 34.264311 -28.243249 -42.595584 -455.3715 0 552300 -455.37156 -455.37156 0.59828748 1.3222523 -1.1702036 1.6428137 -455.37156 0 552400 -455.37156 -455.37156 0.16585906 1.7159579 -1.126027 -0.092353703 -455.37156 0 552500 -455.37156 -455.37156 -0.06591549 -0.54279313 -0.1040541 0.44910076 -455.37156 0 552547 -455.37156 -455.37156 0.051861877 0.063532196 0.10077069 -0.0087172596 -455.37156 0 Loop time of 4.1491 on 1 procs for 407 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.367902147 -455.371560261 -455.371560261 Force two-norm initial, final = 1.24375 0.000106269 Force max component initial, final = 1.11164 8.25707e-05 Final line search alpha, max atom move = 1 8.25707e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2013 | 3.2013 | 3.2013 | 0.0 | 77.16 Neigh | 0.34797 | 0.34797 | 0.34797 | 0.0 | 8.39 Comm | 0.16464 | 0.16464 | 0.16464 | 0.0 | 3.97 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.02 Other | | 0.4342 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24975 Ave neighs/atom = 215.302 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552547 -455.27365 -455.27365 244.73708 -404.26388 64.527225 1073.9479 -455.27365 0 552600 -455.27584 -455.27584 15.315549 21.273939 13.089543 11.583165 -455.27584 0 552700 -455.27591 -455.27591 -0.12958031 2.9619174 0.28971032 -3.6403687 -455.27591 0 552800 -455.27591 -455.27591 -3.3416741 -4.8187498 -3.2650493 -1.9412231 -455.27591 0 552900 -455.27591 -455.27591 1.0073208 4.4777978 -6.6668226 5.2109871 -455.27591 0 552951 -455.27592 -455.27592 -0.023027294 0.055627203 -0.03889315 -0.085815933 -455.27592 0 Loop time of 4.1514 on 1 procs for 404 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 = -455.273645138 -455.275915012 -455.275915012 Force two-norm initial, final = 0.981718 0.000139531 Force max component initial, final = 0.880076 7.03204e-05 Final line search alpha, max atom move = 1 7.03204e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2027 | 3.2027 | 3.2027 | 0.0 | 77.15 Neigh | 0.21781 | 0.21781 | 0.21781 | 0.0 | 5.25 Comm | 0.099803 | 0.099803 | 0.099803 | 0.0 | 2.40 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.02 Other | | 0.6301 | | | 15.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552951 -455.20575 -455.20575 154.77807 -313.68579 14.396644 763.62334 -455.20575 0 553000 -455.20686 -455.20686 4.1885945 4.1416683 5.0724415 3.3516739 -455.20686 0 553100 -455.20689 -455.20689 -4.668519 -1.7600219 -5.4681245 -6.7774105 -455.20689 0 553200 -455.20689 -455.20689 0.47357906 0.47451089 0.30213777 0.64408851 -455.20689 0 553300 -455.20689 -455.20689 0.580944 0.71361477 -0.066034305 1.0952515 -455.20689 0 553400 -455.20689 -455.20689 0.0011247742 0.033619413 0.031821679 -0.062066769 -455.20689 0 553500 -455.20689 -455.20689 -5.1722217e-06 -8.7008855e-05 -0.00016464184 0.00023613403 -455.20689 0 553572 -455.20689 -455.20689 -1.5314151e-07 -1.497993e-06 -1.1723179e-06 2.2108863e-06 -455.20689 0 Loop time of 6.07958 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 = -455.205749013 -455.206888103 -455.206888103 Force two-norm initial, final = 0.704271 2.57211e-09 Force max component initial, final = 0.625882 1.812e-09 Final line search alpha, max atom move = 1 1.812e-09 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2473 | 5.2473 | 5.2473 | 0.0 | 86.31 Neigh | 0.21456 | 0.21456 | 0.21456 | 0.0 | 3.53 Comm | 0.15054 | 0.15054 | 0.15054 | 0.0 | 2.48 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.021561 | 0.021561 | 0.021561 | 0.0 | 0.35 Other | | 0.4454 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553572 -455.16636 -455.16636 153.55747 -122.5393 56.893105 526.31861 -455.16636 0 553600 -455.16678 -455.16678 -0.49867958 -8.1943675 36.32637 -29.628041 -455.16678 0 553700 -455.16682 -455.16682 6.6990615 2.6958128 2.0209674 15.380404 -455.16682 0 553800 -455.16682 -455.16682 0.089286278 -1.109561 0.088803384 1.2886164 -455.16682 0 553900 -455.16682 -455.16682 -0.094979144 -0.7523911 -0.22949479 0.69694846 -455.16682 0 554000 -455.16682 -455.16682 0.024236236 -0.091238015 0.024333513 0.13961321 -455.16682 0 554100 -455.16682 -455.16682 -0.012681823 -0.0053008293 -0.0040395363 -0.028705102 -455.16682 0 554148 -455.16682 -455.16682 -0.00059261519 -0.00068082884 -0.00048833792 -0.0006086788 -455.16682 0 Loop time of 5.72846 on 1 procs for 576 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 = -455.166360574 -455.166824604 -455.166824604 Force two-norm initial, final = 0.460796 1.06523e-06 Force max component initial, final = 0.431433 5.58166e-07 Final line search alpha, max atom move = 1 5.58166e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7543 | 4.7543 | 4.7543 | 0.0 | 83.00 Neigh | 0.33496 | 0.33496 | 0.33496 | 0.0 | 5.85 Comm | 0.21909 | 0.21909 | 0.21909 | 0.0 | 3.82 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.02 Other | | 0.4187 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554148 -455.15632 -455.15632 119.29402 18.978202 50.056628 288.84723 -455.15632 0 554200 -455.15642 -455.15642 -25.266799 -26.906792 -43.242542 -5.6510618 -455.15642 0 554300 -455.15642 -455.15642 -3.1365104 -4.4239521 0.63463651 -5.6202155 -455.15642 0 554400 -455.15642 -455.15642 0.026562174 -0.35024352 0.3111686 0.11876144 -455.15642 0 554500 -455.15642 -455.15642 0.052343606 0.13150783 0.017604798 0.0079181862 -455.15642 0 554600 -455.15642 -455.15642 0.015120228 0.02835359 -0.011702306 0.028709402 -455.15642 0 554700 -455.15642 -455.15642 0.041627354 0.030674251 0.044040645 0.050167167 -455.15642 0 554800 -455.15642 -455.15642 0.0043958146 0.014434851 0.0076122072 -0.0088596144 -455.15642 0 554900 -455.15642 -455.15642 6.7682005e-05 0.00091716116 0.00066866904 -0.0013827842 -455.15642 0 555000 -455.15642 -455.15642 2.9260889e-09 8.5192231e-08 5.930792e-08 -1.3572188e-07 -455.15642 0 555016 -455.15642 -455.15642 7.9671637e-07 1.2216373e-06 -7.0820888e-07 1.8767207e-06 -455.15642 0 Loop time of 8.25135 on 1 procs for 868 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 = -455.156315223 -455.156420552 -455.156420552 Force two-norm initial, final = 0.245113 1.93387e-09 Force max component initial, final = 0.236798 1.53856e-09 Final line search alpha, max atom move = 1 1.53856e-09 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.027 | 7.027 | 7.027 | 0.0 | 85.16 Neigh | 0.13632 | 0.13632 | 0.13632 | 0.0 | 1.65 Comm | 0.18641 | 0.18641 | 0.18641 | 0.0 | 2.26 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.00 Modify | 0.0016756 | 0.0016756 | 0.0016756 | 0.0 | 0.02 Other | | 0.8996 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555016 -455.17515 -455.17515 118.36954 118.81714 89.830445 146.46103 -455.17515 0 555100 -455.17521 -455.17521 -0.12892546 0.33698794 -1.2881935 0.56442912 -455.17521 0 555200 -455.17521 -455.17521 -0.23272545 -0.41786774 -0.21490505 -0.065403565 -455.17521 0 555300 -455.17521 -455.17521 0.16842984 0.1818178 0.11726335 0.20620838 -455.17521 0 555400 -455.17521 -455.17521 -3.4339312e-05 0.0012093121 -0.0011471775 -0.00016515253 -455.17521 0 555500 -455.17521 -455.17521 3.442628e-07 3.0478559e-07 3.3075019e-07 3.9725262e-07 -455.17521 0 555559 -455.17521 -455.17521 -5.5620042e-09 3.0431554e-08 -6.1972935e-08 1.4855368e-08 -455.17521 0 Loop time of 5.20657 on 1 procs for 543 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 = -455.175152844 -455.175210582 -455.175210582 Force two-norm initial, final = 0.177674 1.51136e-10 Force max component initial, final = 0.120078 5.08123e-11 Final line search alpha, max atom move = 1 5.08123e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1801 | 4.1801 | 4.1801 | 0.0 | 80.29 Neigh | 0.10021 | 0.10021 | 0.10021 | 0.0 | 1.92 Comm | 0.3644 | 0.3644 | 0.3644 | 0.0 | 7.00 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.02 Other | | 0.5606 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555559 -455.22179 -455.22179 26.093941 252.77004 81.675719 -256.16394 -455.22179 0 555600 -455.22226 -455.22226 -39.065646 -26.741204 -92.09291 1.6371749 -455.22226 0 555700 -455.22229 -455.22229 -3.1275216 0.68847666 -5.6216764 -4.449365 -455.22229 0 555800 -455.22229 -455.22229 0.59374802 1.11815 2.815341 -2.152247 -455.22229 0 555900 -455.22229 -455.22229 0.5599806 4.0136362 -0.8058051 -1.5278893 -455.22229 0 556000 -455.22229 -455.22229 -0.0011405553 0.0016666013 -0.0046915436 -0.00039672357 -455.22229 0 556100 -455.22229 -455.22229 3.0551287e-07 6.0334998e-07 -7.5144487e-07 1.0646335e-06 -455.22229 0 556192 -455.22229 -455.22229 -2.3305144e-08 -1.7241954e-08 -3.0408649e-08 -2.2264828e-08 -455.22229 0 Loop time of 6.13509 on 1 procs for 633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.221791021 -455.222290393 -455.222290393 Force two-norm initial, final = 0.328449 3.69898e-11 Force max component initial, final = 0.210033 2.49316e-11 Final line search alpha, max atom move = 1 2.49316e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3049 | 5.3049 | 5.3049 | 0.0 | 86.47 Neigh | 0.18243 | 0.18243 | 0.18243 | 0.0 | 2.97 Comm | 0.19149 | 0.19149 | 0.19149 | 0.0 | 3.12 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0012202 | 0.0012202 | 0.0012202 | 0.0 | 0.02 Other | | 0.4549 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556192 -455.29585 -455.29585 -222.05662 257.83547 -19.91795 -904.08738 -455.29585 0 556200 -455.29695 -455.29695 20.056134 131.26381 110.32422 -181.41963 -455.29695 0 556300 -455.29766 -455.29766 7.9179469 15.457939 30.109848 -21.813946 -455.29766 0 556400 -455.2977 -455.2977 -5.613295 -3.4125893 -1.558574 -11.868722 -455.2977 0 556500 -455.2977 -455.2977 3.5176704 12.053243 8.415132 -9.9153641 -455.2977 0 556600 -455.29771 -455.29771 -0.006426273 0.033785756 0.064699847 -0.11776442 -455.29771 0 556700 -455.29771 -455.29771 -0.11495958 -0.19558444 -0.2554979 0.1062036 -455.29771 0 556709 -455.29771 -455.29771 -0.0021054718 -0.0031800368 -0.0046692801 0.0015329015 -455.29771 0 Loop time of 5.25849 on 1 procs for 517 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 = -455.295848558 -455.297705705 -455.297705705 Force two-norm initial, final = 0.802332 1.77861e-05 Force max component initial, final = 0.741245 3.82768e-06 Final line search alpha, max atom move = 1 3.82768e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4539 | 4.4539 | 4.4539 | 0.0 | 84.70 Neigh | 0.28726 | 0.28726 | 0.28726 | 0.0 | 5.46 Comm | 0.20812 | 0.20812 | 0.20812 | 0.0 | 3.96 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.02 Other | | 0.308 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556709 -455.39819 -455.39819 -344.84609 293.87807 -119.06536 -1209.351 -455.39819 0 556800 -455.40141 -455.40141 23.578844 39.363509 -64.811764 96.184789 -455.40141 0 556900 -455.40152 -455.40152 -5.8484312 -0.47296027 -15.112554 -1.9597794 -455.40152 0 557000 -455.40154 -455.40154 1.8029879 -1.8877386 4.64217 2.6545323 -455.40154 0 557100 -455.40154 -455.40154 0.088694774 0.59296609 -3.6494484 3.3225666 -455.40154 0 557200 -455.40154 -455.40154 -0.023559664 -0.12948268 0.1687418 -0.10993811 -455.40154 0 557300 -455.40154 -455.40154 -0.008894819 0.051283693 -0.093283882 0.015315732 -455.40154 0 557400 -455.40154 -455.40154 0.0014342115 -0.0087711783 0.011233192 0.0018406208 -455.40154 0 557500 -455.40154 -455.40154 1.1843715e-06 3.9822467e-06 -2.4725092e-07 -1.8188128e-07 -455.40154 0 557600 -455.40154 -455.40154 1.2536342e-08 -5.0862664e-08 8.4008074e-08 4.4636147e-09 -455.40154 0 557700 -455.40154 -455.40154 -1.0900245e-08 3.0717641e-08 -3.90481e-08 -2.4370276e-08 -455.40154 0 557762 -455.40154 -455.40154 -2.9363497e-09 -1.5553442e-10 -4.7593761e-09 -3.8941386e-09 -455.40154 0 Loop time of 10.7023 on 1 procs for 1053 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.398194513 -455.401539025 -455.401539025 Force two-norm initial, final = 1.06656 5.80547e-12 Force max component initial, final = 0.991345 3.90035e-12 Final line search alpha, max atom move = 1 3.90035e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8179 | 8.8179 | 8.8179 | 0.0 | 82.39 Neigh | 0.69419 | 0.69419 | 0.69419 | 0.0 | 6.49 Comm | 0.27837 | 0.27837 | 0.27837 | 0.0 | 2.60 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.00 Modify | 0.038896 | 0.038896 | 0.038896 | 0.0 | 0.36 Other | | 0.8726 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 152 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557762 -455.52742 -455.52742 -368.90334 374.52992 -189.16567 -1292.0743 -455.52742 0 557800 -455.53108 -455.53108 -205.01565 -225.67787 -232.23455 -157.13451 -455.53108 0 557900 -455.53154 -455.53154 7.9380262 -31.679433 26.24028 29.253231 -455.53154 0 558000 -455.53156 -455.53156 -0.24845064 -4.1579861 2.5887856 0.82384861 -455.53156 0 558100 -455.53156 -455.53156 2.6930606 4.6381057 2.1620876 1.2789886 -455.53156 0 558200 -455.53156 -455.53156 -0.62268228 -0.54240199 -0.72229453 -0.60335032 -455.53156 0 558300 -455.53156 -455.53156 -0.041172182 -0.034122904 -0.12217546 0.032781813 -455.53156 0 558400 -455.53156 -455.53156 -0.021354023 0.031446112 0.014277164 -0.10978534 -455.53156 0 558500 -455.53156 -455.53156 0.00010969387 0.011145225 0.0098676119 -0.020683755 -455.53156 0 558600 -455.53156 -455.53156 4.145398e-07 -1.5054072e-06 -1.570922e-06 4.3199485e-06 -455.53156 0 558700 -455.53156 -455.53156 5.9000409e-08 -4.9528081e-08 6.6495324e-08 1.6003398e-07 -455.53156 0 558800 -455.53156 -455.53156 -2.1809772e-08 -4.1761394e-08 7.7335962e-09 -3.1401519e-08 -455.53156 0 558828 -455.53156 -455.53156 1.8065218e-09 2.2982907e-08 -8.8947326e-09 -8.6686089e-09 -455.53156 0 Loop time of 10.6657 on 1 procs for 1066 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.527416181 -455.53155859 -455.53155859 Force two-norm initial, final = 1.1691 2.16524e-11 Force max component initial, final = 1.0588 1.88253e-11 Final line search alpha, max atom move = 1 1.88253e-11 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5694 | 8.5694 | 8.5694 | 0.0 | 80.35 Neigh | 0.62663 | 0.62663 | 0.62663 | 0.0 | 5.88 Comm | 0.39518 | 0.39518 | 0.39518 | 0.0 | 3.71 Output | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.00 Modify | 0.022501 | 0.022501 | 0.022501 | 0.0 | 0.21 Other | | 1.052 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 126 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558828 -455.67905 -455.67905 -353.01133 439.71741 -30.030665 -1468.7207 -455.67905 0 558900 -455.68412 -455.68412 46.838341 52.455603 -77.892625 165.95205 -455.68412 0 559000 -455.68441 -455.68441 -23.045227 18.578039 -43.605956 -44.107763 -455.68441 0 559100 -455.68442 -455.68442 -0.068354839 -0.35687605 0.76339509 -0.61158355 -455.68442 0 559200 -455.68442 -455.68442 -0.85417355 -1.2340801 -0.74209676 -0.58634379 -455.68442 0 559275 -455.68442 -455.68442 0.045983945 0.036633507 0.04406935 0.057248977 -455.68442 0 Loop time of 4.99981 on 1 procs for 447 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 = -455.679050384 -455.684417089 -455.684417089 Force two-norm initial, final = 1.31945 7.81851e-05 Force max component initial, final = 1.20319 4.69033e-05 Final line search alpha, max atom move = 1 4.69033e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2609 | 3.2609 | 3.2609 | 0.0 | 65.22 Neigh | 0.77834 | 0.77834 | 0.77834 | 0.0 | 15.57 Comm | 0.18837 | 0.18837 | 0.18837 | 0.0 | 3.77 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.017253 | 0.017253 | 0.017253 | 0.0 | 0.35 Other | | 0.7547 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 144 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559275 -455.8473 -455.8473 -289.59201 567.85046 -3.4625923 -1433.1639 -455.8473 0 559300 -455.85247 -455.85247 67.321727 174.69697 8.2369517 19.031257 -455.85247 0 559400 -455.85338 -455.85338 19.991561 20.778418 -1.7736495 40.969914 -455.85338 0 559500 -455.85339 -455.85339 -0.34637477 -0.49021913 0.15977714 -0.70868233 -455.85339 0 559600 -455.8534 -455.8534 -1.3835261 -3.5949444 2.3323735 -2.8880074 -455.8534 0 559700 -455.8534 -455.8534 -0.33232121 -0.35983537 -0.25908658 -0.37804168 -455.8534 0 559800 -455.8534 -455.8534 0.0023652687 -0.007311269 0.010194524 0.0042125504 -455.8534 0 559873 -455.8534 -455.8534 -4.8655309e-06 8.0044228e-05 0.00010104743 -0.00019568825 -455.8534 0 Loop time of 6.01695 on 1 procs for 598 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 = -455.847304509 -455.853395355 -455.853395355 Force two-norm initial, final = 1.33596 2.40379e-07 Force max component initial, final = 1.17369 1.60281e-07 Final line search alpha, max atom move = 1 1.60281e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.698 | 4.698 | 4.698 | 0.0 | 78.08 Neigh | 0.41753 | 0.41753 | 0.41753 | 0.0 | 6.94 Comm | 0.2079 | 0.2079 | 0.2079 | 0.0 | 3.46 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0011826 | 0.0011826 | 0.0011826 | 0.0 | 0.02 Other | | 0.6921 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 Neighbor list builds = 70 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559873 -456.02389 -456.02389 -303.0959 552.05653 23.348867 -1484.6931 -456.02389 0 559900 -456.02985 -456.02985 -24.449195 -38.78359 -68.264486 33.70049 -456.02985 0 560000 -456.03064 -456.03064 1.7278547 3.8726685 -1.9858171 3.2967128 -456.03064 0 560100 -456.03065 -456.03065 -0.11337297 1.9700974 -1.403079 -0.90713725 -456.03065 0 560200 -456.03065 -456.03065 0.10293275 -0.085282862 0.045492859 0.34858825 -456.03065 0 560300 -456.03065 -456.03065 -0.0057120728 -0.041853948 0.067910082 -0.043192352 -456.03065 0 560400 -456.03065 -456.03065 0.010598244 -0.0079437759 -0.002395229 0.042133736 -456.03065 0 560452 -456.03065 -456.03065 0.0017402519 0.0029177144 0.0032539395 -0.00095089822 -456.03065 0 Loop time of 5.86669 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 = -456.0238945 -456.03064821 -456.03064821 Force two-norm initial, final = 1.37446 3.68041e-06 Force max component initial, final = 1.21556 2.66354e-06 Final line search alpha, max atom move = 1 2.66354e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5652 | 4.5652 | 4.5652 | 0.0 | 77.82 Neigh | 0.36764 | 0.36764 | 0.36764 | 0.0 | 6.27 Comm | 0.25198 | 0.25198 | 0.25198 | 0.0 | 4.30 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.02 Other | | 0.6805 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560452 -456.19916 -456.19916 -263.03082 576.47525 68.488966 -1434.0567 -456.19916 0 560500 -456.2054 -456.2054 -59.68038 -99.735885 -79.965941 0.66068745 -456.2054 0 560600 -456.2058 -456.2058 -11.559199 -26.374291 -1.0642924 -7.2390143 -456.2058 0 560700 -456.20581 -456.20581 0.68922537 0.57729416 -0.38024756 1.8706295 -456.20581 0 560800 -456.20581 -456.20581 0.0044362029 0.22916772 -0.090434454 -0.12542466 -456.20581 0 560900 -456.20581 -456.20581 -0.014857176 -0.058145815 0.035313675 -0.021739387 -456.20581 0 561000 -456.20581 -456.20581 0.00050182975 0.00092196396 0.00018437352 0.00039915178 -456.20581 0 561092 -456.20581 -456.20581 -2.6475014e-05 7.1259833e-05 -7.0698772e-05 -7.9986102e-05 -456.20581 0 Loop time of 6.60951 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 = -456.199161273 -456.205811906 -456.205811906 Force two-norm initial, final = 1.34264 1.12618e-07 Force max component initial, final = 1.17378 6.54811e-08 Final line search alpha, max atom move = 1 6.54811e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1008 | 5.1008 | 5.1008 | 0.0 | 77.17 Neigh | 0.60273 | 0.60273 | 0.60273 | 0.0 | 9.12 Comm | 0.23678 | 0.23678 | 0.23678 | 0.0 | 3.58 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0012391 | 0.0012391 | 0.0012391 | 0.0 | 0.02 Other | | 0.6677 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561092 -456.36172 -456.36172 -295.15837 466.32963 116.26653 -1468.0713 -456.36172 0 561100 -456.36557 -456.36557 5.4440226 24.754789 330.77878 -339.2015 -456.36557 0 561200 -456.36745 -456.36745 2.5136969 52.453306 -28.452609 -16.459606 -456.36745 0 561300 -456.36748 -456.36748 -1.5310578 -2.5373284 -2.5972337 0.54138867 -456.36748 0 561400 -456.36748 -456.36748 -0.84318143 -0.30666147 -2.0910044 -0.13187844 -456.36748 0 561500 -456.36749 -456.36749 -0.00032907629 0.044592371 0.074809606 -0.12038921 -456.36749 0 561600 -456.36749 -456.36749 -0.0096584202 0.069571599 -0.043812886 -0.054733973 -456.36749 0 561700 -456.36749 -456.36749 0.010865062 0.014020874 -0.015232324 0.033806635 -456.36749 0 561754 -456.36749 -456.36749 0.009328254 0.0034112296 0.015808134 0.008765398 -456.36749 0 Loop time of 6.68859 on 1 procs for 662 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 = -456.361721983 -456.36748519 -456.36748519 Force two-norm initial, final = 1.33235 1.6923e-05 Force max component initial, final = 1.20132 1.29333e-05 Final line search alpha, max atom move = 1 1.29333e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3872 | 5.3872 | 5.3872 | 0.0 | 80.54 Neigh | 0.41725 | 0.41725 | 0.41725 | 0.0 | 6.24 Comm | 0.1588 | 0.1588 | 0.1588 | 0.0 | 2.37 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.00 Modify | 0.0012939 | 0.0012939 | 0.0012939 | 0.0 | 0.02 Other | | 0.7238 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561754 -456.50032 -456.50032 -243.77363 314.23062 82.97766 -1128.5292 -456.50032 0 561800 -456.50438 -456.50438 36.062163 68.659941 58.239101 -18.712555 -456.50438 0 561900 -456.5048 -456.5048 8.0392653 5.772474 4.6954814 13.64984 -456.5048 0 562000 -456.50482 -456.50482 2.3923794 6.2174194 3.8458575 -2.8861387 -456.50482 0 562100 -456.50482 -456.50482 2.0637024 2.7850288 2.136782 1.2692965 -456.50482 0 562200 -456.50482 -456.50482 -0.19266858 -0.2686114 -0.087938109 -0.22145622 -456.50482 0 562300 -456.50482 -456.50482 -0.021601238 -0.0062605834 -0.035894248 -0.022648883 -456.50482 0 562400 -456.50482 -456.50482 -0.012881402 -0.019551378 -0.0073462037 -0.011746624 -456.50482 0 562409 -456.50482 -456.50482 -0.009306256 0.01311401 -0.044116699 0.0030839207 -456.50482 0 Loop time of 6.85994 on 1 procs for 655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.500318447 -456.504820652 -456.504820652 Force two-norm initial, final = 1.02467 4.02312e-05 Force max component initial, final = 0.923272 3.60854e-05 Final line search alpha, max atom move = 1 3.60854e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4738 | 5.4738 | 5.4738 | 0.0 | 79.79 Neigh | 0.69402 | 0.69402 | 0.69402 | 0.0 | 10.12 Comm | 0.12114 | 0.12114 | 0.12114 | 0.0 | 1.77 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0013058 | 0.0013058 | 0.0013058 | 0.0 | 0.02 Other | | 0.5694 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 Neighbor list builds = 129 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562409 -456.60639 -456.60639 10.533447 366.14056 292.20772 -626.74795 -456.60639 0 562500 -456.60834 -456.60834 -5.5691048 -1.9051341 10.569433 -25.371614 -456.60834 0 562600 -456.60837 -456.60837 -4.1907509 -4.9981231 -5.5334663 -2.0406634 -456.60837 0 562700 -456.60837 -456.60837 0.33192479 1.5275654 -0.20890257 -0.32288845 -456.60837 0 562800 -456.60837 -456.60837 1.583162 0.93089205 2.9994374 0.81915665 -456.60837 0 562900 -456.60837 -456.60837 -0.227287 -0.62403366 0.14275078 -0.20057812 -456.60837 0 563000 -456.60837 -456.60837 -0.0073197714 -0.018363971 -0.0048813413 0.0012859979 -456.60837 0 563100 -456.60837 -456.60837 -0.0034087767 0.016295904 -0.053992847 0.027470613 -456.60837 0 563200 -456.60837 -456.60837 6.7821297e-07 -1.0985848e-06 5.6875194e-08 3.0763485e-06 -456.60837 0 563243 -456.60837 -456.60837 8.5717529e-08 2.1213e-07 -1.278944e-06 1.3239666e-06 -456.60837 0 Loop time of 8.23528 on 1 procs for 834 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.606386834 -456.60836766 -456.60836766 Force two-norm initial, final = 0.688208 1.52501e-09 Force max component initial, final = 0.512627 1.0831e-09 Final line search alpha, max atom move = 1 1.0831e-09 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.202 | 7.202 | 7.202 | 0.0 | 87.45 Neigh | 0.33696 | 0.33696 | 0.33696 | 0.0 | 4.09 Comm | 0.18826 | 0.18826 | 0.18826 | 0.0 | 2.29 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.0015888 | 0.0015888 | 0.0015888 | 0.0 | 0.02 Other | | 0.5061 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563243 -456.66923 -456.66923 30.692153 14.62133 321.54216 -244.08703 -456.66923 0 563300 -456.66977 -456.66977 -7.011226 -1.3092705 -5.0630858 -14.661322 -456.66977 0 563400 -456.66979 -456.66979 3.9979416 9.6156936 -6.1502099 8.528341 -456.66979 0 563500 -456.66979 -456.66979 -0.92390882 -3.006729 0.2757892 -0.040786716 -456.66979 0 563600 -456.66979 -456.66979 -0.099492377 -0.1662256 0.028791254 -0.16104278 -456.66979 0 563637 -456.66979 -456.66979 0.041855894 0.050883908 0.040021058 0.034662716 -456.66979 0 Loop time of 3.89566 on 1 procs for 394 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 = -456.669231128 -456.669787901 -456.669787901 Force two-norm initial, final = 0.362188 8.24916e-05 Force max component initial, final = 0.262979 4.1617e-05 Final line search alpha, max atom move = 1 4.1617e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3348 | 3.3348 | 3.3348 | 0.0 | 85.60 Neigh | 0.16646 | 0.16646 | 0.16646 | 0.0 | 4.27 Comm | 0.080446 | 0.080446 | 0.080446 | 0.0 | 2.07 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.02 Other | | 0.313 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563637 -456.68463 -456.68463 31.239518 -211.27277 371.09828 -66.106952 -456.68463 0 563700 -456.68474 -456.68474 -10.904472 0.61980403 -31.025985 -2.3072341 -456.68474 0 563800 -456.68475 -456.68475 1.4823133 1.0955808 3.3021083 0.049250923 -456.68475 0 563900 -456.68475 -456.68475 0.16896467 0.3094813 -1.4979335 1.6953462 -456.68475 0 564000 -456.68475 -456.68475 -0.35164265 -1.1413948 -0.86258451 0.94905132 -456.68475 0 564100 -456.68475 -456.68475 -0.89600486 -0.28874204 -1.6183974 -0.78087512 -456.68475 0 564200 -456.68475 -456.68475 0.17254382 0.13065957 0.15513596 0.23183592 -456.68475 0 564300 -456.68475 -456.68475 -0.0019334664 -0.0045153638 0.047503186 -0.048788222 -456.68475 0 564400 -456.68475 -456.68475 -0.020126536 -0.052406107 -0.10490304 0.096929537 -456.68475 0 564469 -456.68475 -456.68475 3.722655e-05 0.00010558906 0.00028765976 -0.00028156916 -456.68475 0 Loop time of 7.99429 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.684625567 -456.684748053 -456.684748053 Force two-norm initial, final = 0.357116 1.08266e-06 Force max component initial, final = 0.303513 2.35241e-07 Final line search alpha, max atom move = 1 2.35241e-07 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6128 | 6.6128 | 6.6128 | 0.0 | 82.72 Neigh | 0.10483 | 0.10483 | 0.10483 | 0.0 | 1.31 Comm | 0.35162 | 0.35162 | 0.35162 | 0.0 | 4.40 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.0016496 | 0.0016496 | 0.0016496 | 0.0 | 0.02 Other | | 0.923 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 28 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564469 -456.657 -456.657 -40.334065 -642.02885 341.38953 179.63713 -456.657 0 564500 -456.65722 -456.65722 -10.240591 19.729832 -13.422674 -37.028932 -456.65722 0 564600 -456.65722 -456.65722 0.22024588 0.2152294 0.31423276 0.13127548 -456.65722 0 564700 -456.65722 -456.65722 0.00076170962 0.00018765349 0.0021053098 -7.8343737e-06 -456.65722 0 564782 -456.65722 -456.65722 0.00072524743 0.001174348 0.001000407 9.8733265e-07 -456.65722 0 Loop time of 3.08922 on 1 procs for 313 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 = -456.656997983 -456.657222048 -456.657222048 Force two-norm initial, final = 0.616856 1.63867e-06 Force max component initial, final = 0.525109 9.60712e-07 Final line search alpha, max atom move = 1 9.60712e-07 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6407 | 2.6407 | 2.6407 | 0.0 | 85.48 Neigh | 0.10328 | 0.10328 | 0.10328 | 0.0 | 3.34 Comm | 0.079676 | 0.079676 | 0.079676 | 0.0 | 2.58 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.00 Modify | 0.016972 | 0.016972 | 0.016972 | 0.0 | 0.55 Other | | 0.2485 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564782 -456.59503 -456.59503 122.591 -621.45465 378.36681 610.86085 -456.59503 0 564800 -456.59596 -456.59596 1.2484961 25.550015 -10.099431 -11.705096 -456.59596 0 564900 -456.59607 -456.59607 2.1980128 4.9124577 1.2301502 0.45143038 -456.59607 0 565000 -456.59607 -456.59607 0.7309657 1.4033419 0.35057137 0.43898382 -456.59607 0 565100 -456.59607 -456.59607 -0.018445639 -0.20894669 -0.021837034 0.1754468 -456.59607 0 565200 -456.59607 -456.59607 -0.011838511 -0.0051225409 -0.020517874 -0.009875119 -456.59607 0 565300 -456.59607 -456.59607 -0.00010526227 -0.00017972954 7.5043028e-05 -0.00021110029 -456.59607 0 565400 -456.59607 -456.59607 -1.3843044e-06 1.347619e-06 -8.5053959e-06 3.0048637e-06 -456.59607 0 565500 -456.59607 -456.59607 1.0349922e-08 -1.3749418e-08 -6.3765505e-09 5.1175736e-08 -456.59607 0 565600 -456.59607 -456.59607 3.3218775e-09 2.4297022e-09 -4.7372639e-09 1.2273194e-08 -456.59607 0 565612 -456.59607 -456.59607 9.6034692e-10 -2.059683e-08 1.0381027e-08 1.3096844e-08 -456.59607 0 Loop time of 8.1093 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.595027769 -456.596069887 -456.596069887 Force two-norm initial, final = 0.79653 2.1836e-11 Force max component initial, final = 0.508271 1.68513e-11 Final line search alpha, max atom move = 1 1.68513e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8707 | 6.8707 | 6.8707 | 0.0 | 84.73 Neigh | 0.20505 | 0.20505 | 0.20505 | 0.0 | 2.53 Comm | 0.23108 | 0.23108 | 0.23108 | 0.0 | 2.85 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.0016568 | 0.0016568 | 0.0016568 | 0.0 | 0.02 Other | | 0.8005 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565612 -456.5083 -456.5083 175.20432 -727.99169 385.42671 868.17793 -456.5083 0 565700 -456.51021 -456.51021 -3.503794 -27.597176 16.232985 0.8528088 -456.51021 0 565800 -456.51022 -456.51022 0.43680805 1.9049739 0.44149363 -1.0360433 -456.51022 0 565900 -456.51022 -456.51022 0.066487169 0.048318407 0.11450027 0.036642826 -456.51022 0 566000 -456.51022 -456.51022 0.001449453 0.0018989667 0.00073804988 0.0017113426 -456.51022 0 566100 -456.51022 -456.51022 8.3915964e-06 -2.4524135e-05 -0.00011398214 0.00016368107 -456.51022 0 566131 -456.51022 -456.51022 3.9958399e-05 3.2220263e-05 5.8545738e-05 2.9109196e-05 -456.51022 0 Loop time of 5.1201 on 1 procs for 519 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 = -456.508302898 -456.510220569 -456.510220569 Force two-norm initial, final = 1.00852 7.74707e-08 Force max component initial, final = 0.710111 4.78832e-08 Final line search alpha, max atom move = 1 4.78832e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3157 | 4.3157 | 4.3157 | 0.0 | 84.29 Neigh | 0.26161 | 0.26161 | 0.26161 | 0.0 | 5.11 Comm | 0.1075 | 0.1075 | 0.1075 | 0.0 | 2.10 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.021437 | 0.021437 | 0.021437 | 0.0 | 0.42 Other | | 0.4137 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566131 -456.4069 -456.4069 178.42692 -831.84485 355.67152 1011.4541 -456.4069 0 566200 -456.40937 -456.40937 18.009376 5.1314936 27.618555 21.278079 -456.40937 0 566300 -456.4094 -456.4094 -0.88237621 1.5756174 -1.156499 -3.066247 -456.4094 0 566400 -456.4094 -456.4094 0.17571602 0.29921948 0.18981231 0.038116268 -456.4094 0 566500 -456.4094 -456.4094 -0.0077044662 -0.0031961702 -0.011845513 -0.0080717155 -456.4094 0 566600 -456.4094 -456.4094 -2.4663279e-05 0.00025524795 -0.00022495466 -0.00010428313 -456.4094 0 566700 -456.4094 -456.4094 -5.6533367e-07 8.4857486e-08 -3.6618584e-06 1.8809999e-06 -456.4094 0 566769 -456.4094 -456.4094 1.4990222e-08 3.4037839e-08 -3.1304382e-08 4.2237209e-08 -456.4094 0 Loop time of 6.31628 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 = -456.406901376 -456.409401186 -456.409401186 Force two-norm initial, final = 1.14467 6.95417e-11 Force max component initial, final = 0.827389 3.45456e-11 Final line search alpha, max atom move = 1 3.45456e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4647 | 5.4647 | 5.4647 | 0.0 | 86.52 Neigh | 0.32249 | 0.32249 | 0.32249 | 0.0 | 5.11 Comm | 0.09868 | 0.09868 | 0.09868 | 0.0 | 1.56 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.021671 | 0.021671 | 0.021671 | 0.0 | 0.34 Other | | 0.4085 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566769 -456.30115 -456.30115 224.02677 -784.43042 388.27829 1068.2324 -456.30115 0 566800 -456.30362 -456.30362 36.146584 -19.48411 75.945019 51.978843 -456.30362 0 566900 -456.30383 -456.30383 2.8063026 3.7612616 4.76595 -0.10830366 -456.30383 0 567000 -456.30384 -456.30384 -1.8227987 -1.126156 -2.7512432 -1.5909969 -456.30384 0 567100 -456.30384 -456.30384 1.4748316 2.1622122 2.0002068 0.26207571 -456.30384 0 567200 -456.30384 -456.30384 -0.012834647 0.2231596 -0.11921775 -0.14244579 -456.30384 0 567275 -456.30384 -456.30384 -0.012077959 -0.012569421 -0.0054162034 -0.018248253 -456.30384 0 Loop time of 5.19095 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 = -456.301153174 -456.30383935 -456.30383935 Force two-norm initial, final = 1.16687 1.8913e-05 Force max component initial, final = 0.873933 1.49272e-05 Final line search alpha, max atom move = 1 1.49272e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.259 | 4.259 | 4.259 | 0.0 | 82.05 Neigh | 0.31094 | 0.31094 | 0.31094 | 0.0 | 5.99 Comm | 0.19101 | 0.19101 | 0.19101 | 0.0 | 3.68 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.02 Other | | 0.4288 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567275 -456.20089 -456.20089 247.64992 -626.71214 340.31153 1029.3504 -456.20089 0 567300 -456.20302 -456.20302 94.991258 181.30094 -11.120106 114.79294 -456.20302 0 567400 -456.20329 -456.20329 -3.4862368 0.75520082 -11.180174 -0.03373698 -456.20329 0 567500 -456.2033 -456.2033 1.4932265 0.10649225 2.922591 1.4505962 -456.2033 0 567600 -456.2033 -456.2033 -0.13022614 -1.0302934 0.28393442 0.35568055 -456.2033 0 567700 -456.2033 -456.2033 0.49289708 0.6655117 0.50067387 0.31250568 -456.2033 0 567800 -456.2033 -456.2033 -0.034844524 0.027161239 -0.020846346 -0.11084846 -456.2033 0 567879 -456.2033 -456.2033 0.011418449 0.036183258 0.01878818 -0.02071609 -456.2033 0 Loop time of 6.11746 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 = -456.200891946 -456.203298189 -456.203298189 Force two-norm initial, final = 1.06171 3.9055e-05 Force max component initial, final = 0.842241 2.96174e-05 Final line search alpha, max atom move = 1 2.96174e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.824 | 4.824 | 4.824 | 0.0 | 78.86 Neigh | 0.40278 | 0.40278 | 0.40278 | 0.0 | 6.58 Comm | 0.26594 | 0.26594 | 0.26594 | 0.0 | 4.35 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.02 Other | | 0.6233 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 81 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567879 -456.11417 -456.11417 220.32873 -522.10047 281.18267 901.904 -456.11417 0 567900 -456.11577 -456.11577 55.832266 -4.3992297 84.372291 87.523735 -456.11577 0 568000 -456.11597 -456.11597 9.7664729 12.740659 9.4761678 7.0825924 -456.11597 0 568100 -456.11598 -456.11598 -1.2153401 -0.23211412 -1.6816311 -1.7322752 -456.11598 0 568200 -456.11598 -456.11598 0.027452889 -0.074606465 0.063178738 0.093786395 -456.11598 0 568300 -456.11598 -456.11598 -0.0078510893 -0.011163753 -0.0097106869 -0.0026788283 -456.11598 0 568400 -456.11598 -456.11598 -6.1708614e-08 -3.800636e-07 4.0468098e-07 -2.0974322e-07 -456.11598 0 568444 -456.11598 -456.11598 -1.1204568e-09 3.1086393e-08 1.5447515e-07 -1.8892291e-07 -456.11598 0 Loop time of 5.77294 on 1 procs for 565 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.114166722 -456.115977547 -456.115977547 Force two-norm initial, final = 0.915723 3.16144e-10 Force max component initial, final = 0.738076 1.54594e-10 Final line search alpha, max atom move = 1 1.54594e-10 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7682 | 4.7682 | 4.7682 | 0.0 | 82.60 Neigh | 0.45249 | 0.45249 | 0.45249 | 0.0 | 7.84 Comm | 0.096736 | 0.096736 | 0.096736 | 0.0 | 1.68 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.02 Other | | 0.4542 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568444 -456.04476 -456.04476 153.85986 -461.47044 214.80431 708.2457 -456.04476 0 568500 -456.04583 -456.04583 7.2254237 -9.5093527 28.307616 2.8780077 -456.04583 0 568600 -456.04586 -456.04586 0.26560182 1.5857217 -1.5571165 0.76820026 -456.04586 0 568700 -456.04586 -456.04586 -0.65532466 -1.5664941 0.8463149 -1.2457948 -456.04586 0 568800 -456.04586 -456.04586 -0.55856771 -1.1058527 -0.25971737 -0.31013308 -456.04586 0 568891 -456.04586 -456.04586 -0.01094749 0.0053278004 0.011589456 -0.049759727 -456.04586 0 Loop time of 4.4163 on 1 procs for 447 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 = -456.044756963 -456.04586025 -456.04586025 Force two-norm initial, final = 0.738004 4.22648e-05 Force max component initial, final = 0.579677 4.07239e-05 Final line search alpha, max atom move = 1 4.07239e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4757 | 3.4757 | 3.4757 | 0.0 | 78.70 Neigh | 0.11082 | 0.11082 | 0.11082 | 0.0 | 2.51 Comm | 0.27919 | 0.27919 | 0.27919 | 0.0 | 6.32 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.02 Other | | 0.5496 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568891 -455.99633 -455.99633 78.544164 -343.59553 104.59615 474.63187 -455.99633 0 568900 -455.99671 -455.99671 -10.082774 -10.508222 7.198637 -26.938738 -455.99671 0 569000 -455.99681 -455.99681 -11.521746 -25.226072 1.0280046 -10.367171 -455.99681 0 569100 -455.99682 -455.99682 0.49673501 0.20403901 0.62954876 0.65661726 -455.99682 0 569200 -455.99682 -455.99682 0.028233067 0.086234105 0.0059070005 -0.0074419036 -455.99682 0 569300 -455.99682 -455.99682 0.0056645961 0.010771481 0.0010016238 0.0052206839 -455.99682 0 569320 -455.99682 -455.99682 -7.9897681e-05 8.6933565e-05 -0.00022665645 -9.9970158e-05 -455.99682 0 Loop time of 4.28351 on 1 procs for 429 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 = -455.996325081 -455.996817862 -455.996817862 Force two-norm initial, final = 0.50273 2.29544e-07 Force max component initial, final = 0.388511 1.85532e-07 Final line search alpha, max atom move = 1 1.85532e-07 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.437 | 3.437 | 3.437 | 0.0 | 80.24 Neigh | 0.19904 | 0.19904 | 0.19904 | 0.0 | 4.65 Comm | 0.20136 | 0.20136 | 0.20136 | 0.0 | 4.70 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.02 Other | | 0.4451 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569320 -455.97225 -455.97225 -68.900418 -187.61362 22.667585 -41.755222 -455.97225 0 569400 -455.97236 -455.97236 0.26943411 -8.079377 35.371882 -26.484203 -455.97236 0 569500 -455.97238 -455.97238 -0.71417159 -1.8677715 -2.5452027 2.2704594 -455.97238 0 569600 -455.97238 -455.97238 -0.40943038 2.3359519 -3.7214616 0.15721861 -455.97238 0 569700 -455.97238 -455.97238 -0.44488737 -0.60902557 -0.062736254 -0.6629003 -455.97238 0 569800 -455.97238 -455.97238 -0.0034831793 -0.070685762 0.047125096 0.013111128 -455.97238 0 569900 -455.97238 -455.97238 0.0020556186 0.0019517212 0.0022092381 0.0020058965 -455.97238 0 570000 -455.97238 -455.97238 -7.0307198e-05 -4.3719574e-05 -7.4171585e-05 -9.3030435e-05 -455.97238 0 570084 -455.97238 -455.97238 2.6681802e-07 -3.0860972e-08 -5.9483808e-09 8.3726341e-07 -455.97238 0 Loop time of 7.43155 on 1 procs for 764 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 = -455.972247343 -455.972377068 -455.972377068 Force two-norm initial, final = 0.167588 7.77782e-10 Force max component initial, final = 0.15358 6.85364e-10 Final line search alpha, max atom move = 1 6.85364e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5318 | 6.5318 | 6.5318 | 0.0 | 87.89 Neigh | 0.24002 | 0.24002 | 0.24002 | 0.0 | 3.23 Comm | 0.18592 | 0.18592 | 0.18592 | 0.0 | 2.50 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.001519 | 0.001519 | 0.001519 | 0.0 | 0.02 Other | | 0.4721 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570084 -455.97293 -455.97293 4.7277882 47.067917 -7.1490969 -25.735456 -455.97293 0 570100 -455.97294 -455.97294 -6.2837711 -0.22455069 -4.0367784 -14.589984 -455.97294 0 570200 -455.97295 -455.97295 0.25282622 0.94812004 -0.45894687 0.26930549 -455.97295 0 570300 -455.97295 -455.97295 0.060998075 -0.15272179 0.24531847 0.090397543 -455.97295 0 570400 -455.97295 -455.97295 -0.02072046 -0.0023542971 0.013344588 -0.073151672 -455.97295 0 570500 -455.97295 -455.97295 -0.00040886162 -0.00065376167 -0.00060773899 3.491579e-05 -455.97295 0 570600 -455.97295 -455.97295 -9.3825324e-08 1.0291206e-06 1.2266522e-06 -2.5372488e-06 -455.97295 0 570700 -455.97295 -455.97295 -2.9629856e-09 -2.1892508e-09 -1.7902281e-09 -4.9094779e-09 -455.97295 0 570706 -455.97295 -455.97295 -1.5060987e-08 6.1348435e-09 -4.449123e-08 -6.8265733e-09 -455.97295 0 Loop time of 5.93969 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 = -455.972931033 -455.97294656 -455.97294656 Force two-norm initial, final = 0.0499194 3.74121e-11 Force max component initial, final = 0.0385283 3.64193e-11 Final line search alpha, max atom move = 1 3.64193e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3259 | 5.3259 | 5.3259 | 0.0 | 89.67 Neigh | 0.022979 | 0.022979 | 0.022979 | 0.0 | 0.39 Comm | 0.16388 | 0.16388 | 0.16388 | 0.0 | 2.76 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.02 Other | | 0.4255 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25053 ave 25053 max 25053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25053 Ave neighs/atom = 215.974 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570706 -455.99941 -455.99941 -145.96374 181.75756 -8.6072193 -611.04155 -455.99941 0 570800 -455.99984 -455.99984 -5.2458041 -11.320681 5.1965271 -9.6132585 -455.99984 0 570900 -455.99985 -455.99985 6.5668529 0.90898164 -0.9917375 19.783315 -455.99985 0 571000 -455.99985 -455.99985 -0.49030169 -0.44644223 -0.7877285 -0.23673436 -455.99985 0 571100 -455.99985 -455.99985 0.0016719436 0.010195548 0.00066054566 -0.0058402625 -455.99985 0 571200 -455.99985 -455.99985 0.00068482015 0.0010758525 -1.2737098e-05 0.00099134503 -455.99985 0 571300 -455.99985 -455.99985 1.5859229e-07 1.3758953e-07 -2.0847321e-06 2.4229195e-06 -455.99985 0 571400 -455.99985 -455.99985 4.6753684e-08 6.5839511e-08 3.0085763e-08 4.4335777e-08 -455.99985 0 571417 -455.99985 -455.99985 5.8350396e-09 7.316316e-09 2.4126633e-08 -1.3937831e-08 -455.99985 0 Loop time of 7.08316 on 1 procs for 711 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 = -455.999414097 -455.999853776 -455.999853776 Force two-norm initial, final = 0.529935 2.37269e-11 Force max component initial, final = 0.50018 1.97473e-11 Final line search alpha, max atom move = 1 1.97473e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0605 | 6.0605 | 6.0605 | 0.0 | 85.56 Neigh | 0.21174 | 0.21174 | 0.21174 | 0.0 | 2.99 Comm | 0.23822 | 0.23822 | 0.23822 | 0.0 | 3.36 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.021823 | 0.021823 | 0.021823 | 0.0 | 0.31 Other | | 0.5506 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25085 ave 25085 max 25085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25085 Ave neighs/atom = 216.25 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571417 -456.05112 -456.05112 -168.15238 263.52774 -156.71532 -611.26956 -456.05112 0 571500 -456.05187 -456.05187 -31.197273 12.911182 -83.266162 -23.23684 -456.05187 0 571600 -456.05189 -456.05189 -2.3164639 2.424686 -6.9206679 -2.4534099 -456.05189 0 571700 -456.05189 -456.05189 -0.74760383 -2.0461147 -2.2405478 2.043851 -456.05189 0 571800 -456.05189 -456.05189 1.1289806 1.3050628 0.59614642 1.4857326 -456.05189 0 571900 -456.05189 -456.05189 -0.38722371 -0.55617223 -0.2304013 -0.3750976 -456.05189 0 572000 -456.05189 -456.05189 -0.048293663 -0.091171278 -0.050620025 -0.003089686 -456.05189 0 572100 -456.05189 -456.05189 -0.00011712887 -6.1077849e-05 -0.00083359665 0.00054328788 -456.05189 0 572200 -456.05189 -456.05189 -1.0706856e-09 -1.1558619e-08 4.59406e-08 -3.7594038e-08 -456.05189 0 572289 -456.05189 -456.05189 -1.5606905e-08 -3.2319314e-08 8.6002221e-09 -2.3101623e-08 -456.05189 0 Loop time of 8.64956 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 = -456.051123905 -456.051893861 -456.051893861 Force two-norm initial, final = 0.579931 3.42384e-11 Force max component initial, final = 0.50032 2.64479e-11 Final line search alpha, max atom move = 1 2.64479e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1272 | 7.1272 | 7.1272 | 0.0 | 82.40 Neigh | 0.48686 | 0.48686 | 0.48686 | 0.0 | 5.63 Comm | 0.27542 | 0.27542 | 0.27542 | 0.0 | 3.18 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.01807 | 0.01807 | 0.01807 | 0.0 | 0.21 Other | | 0.7417 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572289 -456.12471 -456.12471 -151.12056 557.55329 -267.11525 -743.79971 -456.12471 0 572300 -456.12578 -456.12578 4.4759882 -94.540664 68.528928 39.439701 -456.12578 0 572400 -456.12603 -456.12603 1.377584 9.2818741 6.4594836 -11.608606 -456.12603 0 572500 -456.12603 -456.12603 0.12827527 -0.14831613 0.11993281 0.41320913 -456.12603 0 572600 -456.12603 -456.12603 0.01828676 0.054891912 0.029052619 -0.029084251 -456.12603 0 572700 -456.12603 -456.12603 0.0038635924 -0.019271545 0.032068984 -0.0012066614 -456.12603 0 572800 -456.12603 -456.12603 2.3617117e-06 -2.5015196e-05 2.8403135e-05 3.6971967e-06 -456.12603 0 572900 -456.12603 -456.12603 -5.6667908e-06 -6.020064e-06 -7.0181452e-06 -3.9621632e-06 -456.12603 0 572939 -456.12603 -456.12603 -1.2194619e-07 2.9802539e-08 9.0946579e-08 -4.8658769e-07 -456.12603 0 Loop time of 6.41442 on 1 procs for 650 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 = -456.1247101 -456.126032884 -456.126032884 Force two-norm initial, final = 0.817032 5.47473e-10 Force max component initial, final = 0.608728 3.98258e-10 Final line search alpha, max atom move = 1 3.98258e-10 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3232 | 5.3232 | 5.3232 | 0.0 | 82.99 Neigh | 0.30767 | 0.30767 | 0.30767 | 0.0 | 4.80 Comm | 0.15647 | 0.15647 | 0.15647 | 0.0 | 2.44 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.021723 | 0.021723 | 0.021723 | 0.0 | 0.34 Other | | 0.6051 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572939 -456.21601 -456.21601 -219.19776 594.59514 -334.28684 -917.90159 -456.21601 0 573000 -456.21796 -456.21796 -65.965692 -40.749291 -79.125759 -78.022027 -456.21796 0 573100 -456.21803 -456.21803 -0.84129867 0.50813928 -1.3813574 -1.6506779 -456.21803 0 573200 -456.21803 -456.21803 -1.1548603 -1.2811804 -0.69113551 -1.492265 -456.21803 0 573300 -456.21803 -456.21803 0.086609197 0.10378065 0.051935799 0.10411114 -456.21803 0 573400 -456.21803 -456.21803 0.00014931276 0.00069782066 0.0011456052 -0.0013954876 -456.21803 0 573500 -456.21803 -456.21803 6.6601603e-05 1.1985623e-05 0.00011534498 7.247421e-05 -456.21803 0 573600 -456.21803 -456.21803 3.0148944e-08 4.8488377e-08 2.3217105e-08 1.8741351e-08 -456.21803 0 573700 -456.21803 -456.21803 -2.1085031e-08 -3.7726981e-08 -2.257022e-08 -2.9578922e-09 -456.21803 0 573776 -456.21803 -456.21803 -5.3311085e-09 -7.0172884e-09 4.0590634e-10 -9.3819435e-09 -456.21803 0 Loop time of 8.11 on 1 procs for 837 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.216008841 -456.218026272 -456.218026272 Force two-norm initial, final = 0.968425 1.02231e-11 Force max component initial, final = 0.751136 7.67808e-12 Final line search alpha, max atom move = 1 7.67808e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0311 | 7.0311 | 7.0311 | 0.0 | 86.70 Neigh | 0.15149 | 0.15149 | 0.15149 | 0.0 | 1.87 Comm | 0.22248 | 0.22248 | 0.22248 | 0.0 | 2.74 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0016496 | 0.0016496 | 0.0016496 | 0.0 | 0.02 Other | | 0.703 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573776 -456.31939 -456.31939 -243.23724 635.2012 -348.80367 -1016.1093 -456.31939 0 573800 -456.32158 -456.32158 53.179518 20.553903 -52.44571 191.43036 -456.32158 0 573900 -456.32199 -456.32199 1.0262506 2.4641685 0.33008939 0.28449401 -456.32199 0 574000 -456.322 -456.322 1.2718735 2.0612498 2.8473734 -1.0930028 -456.322 0 574100 -456.322 -456.322 -0.41910302 -0.40936935 -0.32415022 -0.52378951 -456.322 0 574200 -456.322 -456.322 0.00086733145 -0.0078762839 -0.00043800792 0.010916286 -456.322 0 574300 -456.322 -456.322 2.6506538e-05 4.3735331e-05 0.00033765984 -0.00030187556 -456.322 0 574400 -456.322 -456.322 5.6216573e-06 6.5608249e-06 7.5251822e-06 2.7789648e-06 -456.322 0 574500 -456.322 -456.322 9.2106773e-09 8.2404842e-08 -5.5875333e-08 1.1025232e-09 -456.322 0 574576 -456.322 -456.322 -1.3578257e-08 -1.8040087e-08 -1.6000336e-08 -6.6943495e-09 -456.322 0 Loop time of 7.8984 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.319389449 -456.321997195 -456.321997195 Force two-norm initial, final = 1.05796 2.29722e-11 Force max component initial, final = 0.831381 1.47543e-11 Final line search alpha, max atom move = 1 1.47543e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3906 | 6.3906 | 6.3906 | 0.0 | 80.91 Neigh | 0.37327 | 0.37327 | 0.37327 | 0.0 | 4.73 Comm | 0.2019 | 0.2019 | 0.2019 | 0.0 | 2.56 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.0016081 | 0.0016081 | 0.0016081 | 0.0 | 0.02 Other | | 0.9307 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574576 -456.42616 -456.42616 -215.99224 770.69197 -391.97849 -1026.6902 -456.42616 0 574600 -456.42883 -456.42883 239.51874 58.435923 317.24332 342.87698 -456.42883 0 574700 -456.42932 -456.42932 2.4784211 13.004309 -29.160552 23.591506 -456.42932 0 574800 -456.42934 -456.42934 -0.89250495 -1.2016145 0.089332667 -1.565233 -456.42934 0 574900 -456.42934 -456.42934 -0.56611959 -0.46238627 -0.74528193 -0.49069059 -456.42934 0 575000 -456.42934 -456.42934 -0.015095352 -0.0012690778 -0.030937336 -0.013079643 -456.42934 0 575100 -456.42934 -456.42934 -0.0056301779 -0.0093756261 -0.0015506866 -0.005964221 -456.42934 0 575200 -456.42934 -456.42934 -7.3118112e-06 -4.0145862e-06 -1.3823416e-05 -4.0974321e-06 -456.42934 0 575300 -456.42934 -456.42934 -5.0033279e-08 -6.5192486e-08 -3.8164713e-08 -4.674264e-08 -456.42934 0 575400 -456.42934 -456.42934 8.6619532e-09 8.5376903e-09 1.021907e-08 7.2290998e-09 -456.42934 0 575473 -456.42934 -456.42934 5.0754187e-09 1.1795473e-08 -5.4591463e-09 8.8899292e-09 -456.42934 0 Loop time of 8.85781 on 1 procs for 897 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 = -456.426155323 -456.42933994 -456.42933994 Force two-norm initial, final = 1.13338 1.3139e-11 Force max component initial, final = 0.839876 9.64417e-12 Final line search alpha, max atom move = 1 9.64417e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5084 | 7.5084 | 7.5084 | 0.0 | 84.77 Neigh | 0.33335 | 0.33335 | 0.33335 | 0.0 | 3.76 Comm | 0.22769 | 0.22769 | 0.22769 | 0.0 | 2.57 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.001735 | 0.001735 | 0.001735 | 0.0 | 0.02 Other | | 0.7863 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 79 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575473 -456.52778 -456.52778 -140.0142 815.43223 -293.2773 -942.19753 -456.52778 0 575500 -456.5302 -456.5302 62.595935 -55.027653 134.25517 108.56029 -456.5302 0 575600 -456.53051 -456.53051 -1.4304356 -17.362946 3.5232389 9.5483999 -456.53051 0 575700 -456.53051 -456.53051 -0.73400902 -1.587605 -6.1469652 5.5325432 -456.53051 0 575800 -456.53052 -456.53052 -0.12978434 -0.080522854 -0.31152904 0.0026988649 -456.53052 0 575900 -456.53052 -456.53052 -0.0025670828 0.010095536 0.0040453098 -0.021842094 -456.53052 0 575965 -456.53052 -456.53052 0.00041890762 0.0010830666 0.00057164323 -0.00039798697 -456.53052 0 Loop time of 5.11724 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 = -456.527778465 -456.530516014 -456.530516014 Force two-norm initial, final = 1.0783 1.22769e-06 Force max component initial, final = 0.77058 8.85361e-07 Final line search alpha, max atom move = 1 8.85361e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1773 | 4.1773 | 4.1773 | 0.0 | 81.63 Neigh | 0.37762 | 0.37762 | 0.37762 | 0.0 | 7.38 Comm | 0.10954 | 0.10954 | 0.10954 | 0.0 | 2.14 Output | 0.020601 | 0.020601 | 0.020601 | 0.0 | 0.40 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.02 Other | | 0.4311 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575965 -456.61121 -456.61121 -228.32833 581.60162 -462.9605 -803.62609 -456.61121 0 576000 -456.61276 -456.61276 -16.680934 -27.581066 -0.12670686 -22.33503 -456.61276 0 576100 -456.6129 -456.6129 -3.7692221 -17.561802 -3.4368343 9.6909703 -456.6129 0 576200 -456.61291 -456.61291 -0.224097 2.2482049 1.9455199 -4.8660158 -456.61291 0 576300 -456.61291 -456.61291 -0.020981949 0.013823177 -0.25463722 0.17786819 -456.61291 0 576400 -456.61291 -456.61291 0.018162481 0.081771089 -0.042663283 0.015379638 -456.61291 0 576500 -456.61291 -456.61291 1.555739e-05 -0.00021294636 0.00020158248 5.8036049e-05 -456.61291 0 576594 -456.61291 -456.61291 4.1260792e-06 6.6702492e-06 1.4645603e-05 -8.9376147e-06 -456.61291 0 Loop time of 6.27173 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 = -456.611213444 -456.612905772 -456.612905772 Force two-norm initial, final = 0.922338 1.52361e-08 Force max component initial, final = 0.657151 1.19769e-08 Final line search alpha, max atom move = 1 1.19769e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0419 | 5.0419 | 5.0419 | 0.0 | 80.39 Neigh | 0.37175 | 0.37175 | 0.37175 | 0.0 | 5.93 Comm | 0.29514 | 0.29514 | 0.29514 | 0.0 | 4.71 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.042073 | 0.042073 | 0.042073 | 0.0 | 0.67 Other | | 0.5206 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576594 -456.66454 -456.66454 -41.800844 735.03716 -386.7217 -473.71799 -456.66454 0 576600 -456.66504 -456.66504 -28.601192 -6.9536564 16.658124 -95.508045 -456.66504 0 576700 -456.66525 -456.66525 -10.872758 -4.3978231 -19.197351 -9.0230992 -456.66525 0 576800 -456.66525 -456.66525 -0.26092452 -0.30849646 1.4930238 -1.9673009 -456.66525 0 576900 -456.66525 -456.66525 0.12333204 0.24054351 0.011226731 0.11822588 -456.66525 0 577000 -456.66525 -456.66525 -6.6924633e-06 5.1911232e-05 7.8752711e-05 -0.00015074133 -456.66525 0 577100 -456.66525 -456.66525 -1.5419931e-08 -5.3145742e-09 -1.4645813e-08 -2.6299405e-08 -456.66525 0 577200 -456.66525 -456.66525 -7.6142137e-09 -3.5810569e-09 -2.9839029e-10 -1.8963194e-08 -456.66525 0 577288 -456.66525 -456.66525 5.6683015e-09 7.4994145e-09 1.2664752e-08 -3.1592622e-09 -456.66525 0 Loop time of 6.86086 on 1 procs for 694 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 = -456.664540641 -456.665250852 -456.665250852 Force two-norm initial, final = 0.793332 1.24314e-11 Force max component initial, final = 0.600981 1.03567e-11 Final line search alpha, max atom move = 1 1.03567e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7575 | 5.7575 | 5.7575 | 0.0 | 83.92 Neigh | 0.23598 | 0.23598 | 0.23598 | 0.0 | 3.44 Comm | 0.19589 | 0.19589 | 0.19589 | 0.0 | 2.86 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0014083 | 0.0014083 | 0.0014083 | 0.0 | 0.02 Other | | 0.6698 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577288 -456.67751 -456.67751 38.765879 540.75009 -387.5359 -36.916548 -456.67751 0 577300 -456.67765 -456.67765 -24.244832 -26.981657 -20.418256 -25.334584 -456.67765 0 577400 -456.67766 -456.67766 5.3068416 -2.3428155 10.944723 7.3186174 -456.67766 0 577500 -456.67767 -456.67767 1.5149607 -1.0084219 1.8213793 3.7319246 -456.67767 0 577600 -456.67767 -456.67767 -0.6346941 0.2731082 -0.54914221 -1.6280483 -456.67767 0 577700 -456.67767 -456.67767 -0.43941551 -0.40767486 -1.5642935 0.65372177 -456.67767 0 577800 -456.67767 -456.67767 0.19176648 0.1589462 0.47059779 -0.054244553 -456.67767 0 577900 -456.67767 -456.67767 0.022890315 0.0071023376 0.00098709671 0.06058151 -456.67767 0 578000 -456.67767 -456.67767 -0.0019075744 -0.076618641 -0.079219146 0.15011506 -456.67767 0 578100 -456.67767 -456.67767 -2.4738597e-05 1.5070133e-05 -3.2667362e-05 -5.6618563e-05 -456.67767 0 578200 -456.67767 -456.67767 2.1805781e-08 -7.8078712e-10 -2.7393197e-08 9.3591326e-08 -456.67767 0 578209 -456.67767 -456.67767 -8.0947271e-08 6.6837773e-09 -1.2417014e-07 -1.2535545e-07 -456.67767 0 Loop time of 8.74966 on 1 procs for 921 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 = -456.677512456 -456.677668791 -456.677668791 Force two-norm initial, final = 0.546806 1.48634e-10 Force max component initial, final = 0.442115 1.02494e-10 Final line search alpha, max atom move = 1 1.02494e-10 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4559 | 7.4559 | 7.4559 | 0.0 | 85.21 Neigh | 0.13733 | 0.13733 | 0.13733 | 0.0 | 1.57 Comm | 0.19245 | 0.19245 | 0.19245 | 0.0 | 2.20 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.0018539 | 0.0018539 | 0.0018539 | 0.0 | 0.02 Other | | 0.9618 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578209 -456.64449 -456.64449 67.469043 258.40936 -377.2419 321.23967 -456.64449 0 578300 -456.64477 -456.64477 -0.45299486 -0.92563263 3.3854048 -3.8187568 -456.64477 0 578400 -456.64478 -456.64478 -0.52614811 -0.52178814 -0.26097331 -0.79568287 -456.64478 0 578500 -456.64478 -456.64478 -0.6561386 -0.67593629 0.19669586 -1.4891754 -456.64478 0 578600 -456.64478 -456.64478 -0.54488182 -0.92841376 -0.32416406 -0.38206766 -456.64478 0 578700 -456.64478 -456.64478 4.5311012e-05 -0.00023600431 0.0021422316 -0.0017702942 -456.64478 0 578731 -456.64478 -456.64478 -6.1553904e-05 0.0029760756 -0.0036237034 0.00046296605 -456.64478 0 Loop time of 5.0807 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.644486786 -456.644776119 -456.644776119 Force two-norm initial, final = 0.466206 4.58051e-06 Force max component initial, final = 0.308438 2.96334e-06 Final line search alpha, max atom move = 1 2.96334e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1952 | 4.1952 | 4.1952 | 0.0 | 82.57 Neigh | 0.15871 | 0.15871 | 0.15871 | 0.0 | 3.12 Comm | 0.21747 | 0.21747 | 0.21747 | 0.0 | 4.28 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.00 Modify | 0.021411 | 0.021411 | 0.021411 | 0.0 | 0.42 Other | | 0.4877 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578731 -456.56448 -456.56448 68.444085 -128.86482 -353.81645 688.01352 -456.56448 0 578800 -456.56607 -456.56607 14.294547 10.494355 23.043768 9.3455171 -456.56607 0 578900 -456.56613 -456.56613 0.0204761 5.6684845 -5.3300748 -0.27698144 -456.56613 0 579000 -456.56614 -456.56614 0.28142618 1.8454056 -0.75413067 -0.2469964 -456.56614 0 579100 -456.56614 -456.56614 0.18027545 1.4495038 -0.67701563 -0.23166184 -456.56614 0 579200 -456.56614 -456.56614 -0.13346022 -0.20402636 -0.32552295 0.12916865 -456.56614 0 579300 -456.56614 -456.56614 -0.031529622 -0.17788503 -0.072266249 0.15556241 -456.56614 0 579400 -456.56614 -456.56614 -0.016669308 -0.049581034 -0.02552697 0.025100081 -456.56614 0 579461 -456.56614 -456.56614 0.0050398415 0.055518816 -0.033719087 -0.0066802049 -456.56614 0 Loop time of 7.22611 on 1 procs for 730 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 = -456.564484146 -456.566142906 -456.566142906 Force two-norm initial, final = 0.674832 9.35536e-05 Force max component initial, final = 0.562551 4.54019e-05 Final line search alpha, max atom move = 1 4.54019e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9603 | 5.9603 | 5.9603 | 0.0 | 82.48 Neigh | 0.29795 | 0.29795 | 0.29795 | 0.0 | 4.12 Comm | 0.23497 | 0.23497 | 0.23497 | 0.0 | 3.25 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.042136 | 0.042136 | 0.042136 | 0.0 | 0.58 Other | | 0.6905 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579461 -456.44466 -456.44466 278.30636 -246.20878 -168.2648 1249.3927 -456.44466 0 579500 -456.44792 -456.44792 6.4931358 39.659422 22.722428 -42.902442 -456.44792 0 579600 -456.44816 -456.44816 2.6104736 5.3777622 -0.47128213 2.9249408 -456.44816 0 579700 -456.44816 -456.44816 -0.20268796 -0.42289415 -1.4864206 1.3012509 -456.44816 0 579800 -456.44816 -456.44816 0.16036623 0.77576091 1.9508792 -2.2455414 -456.44816 0 579900 -456.44816 -456.44816 -0.093666543 -0.50167602 -0.037193929 0.25787032 -456.44816 0 580000 -456.44816 -456.44816 0.16755988 0.36329496 -0.054763115 0.1941478 -456.44816 0 580100 -456.44816 -456.44816 0.13947698 0.3112394 0.25919693 -0.15200537 -456.44816 0 580200 -456.44816 -456.44816 -0.10268745 -0.01584684 -0.0086052558 -0.28361024 -456.44816 0 580226 -456.44816 -456.44816 -0.023132618 -0.001230702 -0.05261935 -0.015547803 -456.44816 0 Loop time of 7.63581 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.444663128 -456.448161795 -456.448161795 Force two-norm initial, final = 1.10175 5.22133e-05 Force max component initial, final = 1.02166 4.3036e-05 Final line search alpha, max atom move = 1 4.3036e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2717 | 6.2717 | 6.2717 | 0.0 | 82.14 Neigh | 0.45251 | 0.45251 | 0.45251 | 0.0 | 5.93 Comm | 0.36077 | 0.36077 | 0.36077 | 0.0 | 4.72 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.0014849 | 0.0014849 | 0.0014849 | 0.0 | 0.02 Other | | 0.549 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25120 ave 25120 max 25120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25120 Ave neighs/atom = 216.552 Neighbor list builds = 89 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580226 -456.29451 -456.29451 534.5613 -237.39503 -82.071642 1923.1506 -456.29451 0 580300 -456.30092 -456.30092 23.274519 -15.712706 70.656493 14.87977 -456.30092 0 580400 -456.30108 -456.30108 -15.69777 -9.1291649 -12.231037 -25.733106 -456.30108 0 580500 -456.30108 -456.30108 0.91059624 4.1835218 -1.8655018 0.41376868 -456.30108 0 580600 -456.30108 -456.30108 -0.19085517 0.10209907 -0.021812977 -0.6528516 -456.30108 0 580700 -456.30108 -456.30108 0.034222886 0.042528396 0.01011545 0.05002481 -456.30108 0 580726 -456.30108 -456.30108 0.0085192065 0.0073131522 0.011964829 0.0062796383 -456.30108 0 Loop time of 5.16092 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 = -456.294510998 -456.301081198 -456.301081198 Force two-norm initial, final = 1.64529 1.60667e-05 Force max component initial, final = 1.57287 9.78857e-06 Final line search alpha, max atom move = 1 9.78857e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0713 | 4.0713 | 4.0713 | 0.0 | 78.89 Neigh | 0.39537 | 0.39537 | 0.39537 | 0.0 | 7.66 Comm | 0.1672 | 0.1672 | 0.1672 | 0.0 | 3.24 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.02 Other | | 0.5259 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580726 -456.12868 -456.12868 416.95629 -441.92239 -105.06967 1797.8609 -456.12868 0 580800 -456.1355 -456.1355 -17.022616 -21.240566 41.274743 -71.102025 -456.1355 0 580900 -456.13557 -456.13557 -11.683144 6.5111841 -9.2699607 -32.290656 -456.13557 0 581000 -456.13558 -456.13558 -1.6847973 -0.75004505 -3.3196162 -0.98473064 -456.13558 0 581100 -456.13558 -456.13558 0.28840829 -1.654272 0.42002956 2.0994673 -456.13558 0 581200 -456.13558 -456.13558 -0.23748642 -0.35876879 -0.25369157 -0.099998907 -456.13558 0 581300 -456.13558 -456.13558 -0.23826653 -0.23633533 -0.27731566 -0.20114859 -456.13558 0 581400 -456.13558 -456.13558 -0.17330769 -0.10581026 -0.036269686 -0.37784312 -456.13558 0 581500 -456.13558 -456.13558 -0.078830447 0.019964242 -0.15843345 -0.098022131 -456.13558 0 581600 -456.13558 -456.13558 -0.00056336764 -0.003034366 0.0058801697 -0.0045359066 -456.13558 0 581700 -456.13558 -456.13558 -2.1793361e-05 -1.6166326e-05 -1.0232248e-05 -3.898151e-05 -456.13558 0 581800 -456.13558 -456.13558 9.2786343e-07 -4.1107765e-06 4.7729389e-06 2.1214279e-06 -456.13558 0 581893 -456.13558 -456.13558 3.0026723e-08 2.6600067e-08 2.7273423e-08 3.620668e-08 -456.13558 0 Loop time of 11.4197 on 1 procs for 1167 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 = -456.128680016 -456.1355782 -456.1355782 Force two-norm initial, final = 1.59053 5.13766e-11 Force max component initial, final = 1.47087 2.96162e-11 Final line search alpha, max atom move = 1 2.96162e-11 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8057 | 9.8057 | 9.8057 | 0.0 | 85.87 Neigh | 0.36861 | 0.36861 | 0.36861 | 0.0 | 3.23 Comm | 0.3491 | 0.3491 | 0.3491 | 0.0 | 3.06 Output | 0.020834 | 0.020834 | 0.020834 | 0.0 | 0.18 Modify | 0.02268 | 0.02268 | 0.02268 | 0.0 | 0.20 Other | | 0.8527 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 91 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581893 -455.95458 -455.95458 375.37053 -646.74939 -56.463298 1829.3243 -455.95458 0 581900 -455.95988 -455.95988 -753.54778 -1221.3481 -216.46512 -822.83012 -455.95988 0 582000 -455.96252 -455.96252 -49.243935 -11.200385 -76.1927 -60.338722 -455.96252 0 582100 -455.96254 -455.96254 -2.568648 2.1325541 -5.4310781 -4.4074201 -455.96254 0 582200 -455.96255 -455.96255 -0.46576336 -1.5203374 3.9326266 -3.8095793 -455.96255 0 582300 -455.96255 -455.96255 -0.027595625 0.080435818 -0.34704311 0.18382042 -455.96255 0 582400 -455.96255 -455.96255 0.0038057685 -0.06096647 0.14086912 -0.068485341 -455.96255 0 582500 -455.96255 -455.96255 0.012472659 0.0082147877 -0.04795252 0.077155709 -455.96255 0 582600 -455.96255 -455.96255 -0.022709885 -0.041169977 -0.010876742 -0.016082934 -455.96255 0 582700 -455.96255 -455.96255 -0.00014753812 0.0032891898 -0.002432584 -0.0012992202 -455.96255 0 582800 -455.96255 -455.96255 -2.1523986e-07 2.5537333e-06 2.2172453e-06 -5.4166982e-06 -455.96255 0 582900 -455.96255 -455.96255 -5.0398207e-09 4.9821645e-09 1.1094471e-08 -3.1196097e-08 -455.96255 0 582983 -455.96255 -455.96255 3.3551254e-09 1.3031978e-09 -6.0943473e-09 1.4856526e-08 -455.96255 0 Loop time of 10.6188 on 1 procs for 1090 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.954582535 -455.962546355 -455.962546355 Force two-norm initial, final = 1.66445 1.33899e-11 Force max component initial, final = 1.497 1.2155e-11 Final line search alpha, max atom move = 1 1.2155e-11 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7071 | 8.7071 | 8.7071 | 0.0 | 82.00 Neigh | 0.41901 | 0.41901 | 0.41901 | 0.0 | 3.95 Comm | 0.36915 | 0.36915 | 0.36915 | 0.0 | 3.48 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0021353 | 0.0021353 | 0.0021353 | 0.0 | 0.02 Other | | 1.121 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 87 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582983 -455.8981 -455.8981 44.700588 -3.992398 -244.43806 382.53223 -455.8981 0 583000 -455.89872 -455.89872 27.256159 25.538702 25.98992 30.239856 -455.89872 0 583100 -455.89882 -455.89882 1.096513 -8.8603315 4.5940817 7.5557888 -455.89882 0 583200 -455.89882 -455.89882 -1.8068396 3.19357 -10.986193 2.372104 -455.89882 0 583300 -455.89882 -455.89882 -0.115227 0.59970446 1.0912982 -2.0366837 -455.89882 0 583400 -455.89882 -455.89882 0.0084373745 0.32050361 -0.45372676 0.15853527 -455.89882 0 583500 -455.89882 -455.89882 -0.0012507703 0.050466366 0.0033759172 -0.057594594 -455.89882 0 583600 -455.89882 -455.89882 0.008387469 0.0049832086 0.013865582 0.0063136159 -455.89882 0 583700 -455.89882 -455.89882 -5.001333e-05 -9.985047e-05 -0.00010897244 5.8782917e-05 -455.89882 0 583800 -455.89882 -455.89882 1.0803784e-08 5.6029645e-08 -5.6326321e-08 3.2708029e-08 -455.89882 0 583900 -455.89882 -455.89882 5.8707099e-09 3.8577068e-09 5.6327883e-09 8.1216346e-09 -455.89882 0 583979 -455.89882 -455.89882 7.3707719e-11 5.7200528e-10 -2.046046e-09 1.6951638e-09 -455.89882 0 Loop time of 9.78698 on 1 procs for 996 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.898102468 -455.898820992 -455.898820992 Force two-norm initial, final = 0.405946 4.10647e-12 Force max component initial, final = 0.313151 1.67515e-12 Final line search alpha, max atom move = 1 1.67515e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0908 | 8.0908 | 8.0908 | 0.0 | 82.67 Neigh | 0.40027 | 0.40027 | 0.40027 | 0.0 | 4.09 Comm | 0.3358 | 0.3358 | 0.3358 | 0.0 | 3.43 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.0019596 | 0.0019596 | 0.0019596 | 0.0 | 0.02 Other | | 0.9578 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583979 -455.71376 -455.71376 453.29621 -515.83731 -51.617191 1927.3431 -455.71376 0 584000 -455.72091 -455.72091 -82.634913 -151.64558 -328.61122 232.35206 -455.72091 0 584100 -455.72189 -455.72189 7.7465874 12.407243 12.54866 -1.71614 -455.72189 0 584200 -455.7219 -455.7219 0.99709467 -1.1880252 0.80078083 3.3785284 -455.7219 0 584300 -455.7219 -455.7219 1.4666184 0.26452625 1.3166914 2.8186375 -455.7219 0 584400 -455.7219 -455.7219 -0.2258479 -0.089317939 -0.17099984 -0.41722592 -455.7219 0 584500 -455.7219 -455.7219 -0.13756249 0.059922963 -0.3718549 -0.10075552 -455.7219 0 584600 -455.7219 -455.7219 -0.0033438105 0.0084495574 -0.018688284 0.00020729544 -455.7219 0 584642 -455.7219 -455.7219 -0.002530951 -0.021698895 0.020318521 -0.0062124791 -455.7219 0 Loop time of 6.59603 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 = -455.713758404 -455.721899801 -455.721899801 Force two-norm initial, final = 1.71332 2.66427e-05 Force max component initial, final = 1.57786 1.77739e-05 Final line search alpha, max atom move = 1 1.77739e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5743 | 5.5743 | 5.5743 | 0.0 | 84.51 Neigh | 0.4578 | 0.4578 | 0.4578 | 0.0 | 6.94 Comm | 0.11768 | 0.11768 | 0.11768 | 0.0 | 1.78 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0013266 | 0.0013266 | 0.0013266 | 0.0 | 0.02 Other | | 0.4446 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584642 -455.55129 -455.55129 394.68792 -658.59478 42.700119 1799.9584 -455.55129 0 584700 -455.55779 -455.55779 -15.260524 -7.0323015 -20.648536 -18.100734 -455.55779 0 584800 -455.55793 -455.55793 3.0620719 5.423683 1.7683473 1.9941853 -455.55793 0 584900 -455.55793 -455.55793 -1.0595506 0.37763676 -2.7861319 -0.77015679 -455.55793 0 585000 -455.55793 -455.55793 0.094210332 -0.087643807 0.19790362 0.17237118 -455.55793 0 585100 -455.55793 -455.55793 0.7356635 1.5046489 0.34734583 0.35499579 -455.55793 0 585200 -455.55793 -455.55793 -0.030879006 -0.051122918 0.1037304 -0.14524451 -455.55793 0 585300 -455.55793 -455.55793 -0.0056948105 -0.03316026 0.034187235 -0.018111407 -455.55793 0 585368 -455.55793 -455.55793 0.012049593 0.12514225 -0.034556535 -0.054436933 -455.55793 0 Loop time of 7.14643 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 = -455.551285907 -455.557934411 -455.557934411 Force two-norm initial, final = 1.64052 0.000115868 Force max component initial, final = 1.47407 0.000102539 Final line search alpha, max atom move = 1 0.000102539 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9351 | 5.9351 | 5.9351 | 0.0 | 83.05 Neigh | 0.32088 | 0.32088 | 0.32088 | 0.0 | 4.49 Comm | 0.30761 | 0.30761 | 0.30761 | 0.0 | 4.30 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0014591 | 0.0014591 | 0.0014591 | 0.0 | 0.02 Other | | 0.5811 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585368 -455.40783 -455.40783 385.08473 -454.67147 -14.13981 1624.0655 -455.40783 0 585400 -455.4128 -455.4128 27.958382 22.20913 20.565769 41.100247 -455.4128 0 585500 -455.41305 -455.41305 -3.7896635 37.854863 3.4428415 -52.666695 -455.41305 0 585600 -455.41306 -455.41306 -0.96217515 0.24641817 -1.5999256 -1.533018 -455.41306 0 585700 -455.41306 -455.41306 -0.34305543 0.5774402 -0.53649344 -1.0701131 -455.41306 0 585800 -455.41306 -455.41306 0.12340724 0.12112272 0.1874957 0.061603304 -455.41306 0 585900 -455.41306 -455.41306 -0.002160071 -0.00085983054 -0.0070667117 0.0014463293 -455.41306 0 586000 -455.41306 -455.41306 -2.9749117e-05 -3.3863827e-05 -3.3343819e-05 -2.2039705e-05 -455.41306 0 586100 -455.41306 -455.41306 6.4605328e-06 5.6934472e-06 1.6108964e-05 -2.4208125e-06 -455.41306 0 586200 -455.41306 -455.41306 -3.5636151e-09 -1.1621313e-10 -6.4508261e-09 -4.123806e-09 -455.41306 0 586289 -455.41306 -455.41306 3.7456006e-09 1.3174205e-08 4.8506186e-10 -2.4224651e-09 -455.41306 0 Loop time of 8.99199 on 1 procs for 921 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 = -455.407826762 -455.413058661 -455.413058661 Force two-norm initial, final = 1.44545 1.12345e-11 Force max component initial, final = 1.33041 1.07966e-11 Final line search alpha, max atom move = 1 1.07966e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2337 | 7.2337 | 7.2337 | 0.0 | 80.45 Neigh | 0.2648 | 0.2648 | 0.2648 | 0.0 | 2.94 Comm | 0.40781 | 0.40781 | 0.40781 | 0.0 | 4.54 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.001873 | 0.001873 | 0.001873 | 0.0 | 0.02 Other | | 1.083 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24976 ave 24976 max 24976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24976 Ave neighs/atom = 215.31 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586289 -455.28772 -455.28772 333.85977 -468.30532 88.141358 1381.7433 -455.28772 0 586300 -455.29071 -455.29071 234.81201 90.999838 329.07329 284.36289 -455.29071 0 586400 -455.29145 -455.29145 6.4412445 -15.178363 12.500003 22.002093 -455.29145 0 586500 -455.29147 -455.29147 0.62021255 0.86855634 0.44913105 0.54295027 -455.29147 0 586600 -455.29147 -455.29147 0.65269343 1.1351189 0.88760187 -0.064640439 -455.29147 0 586700 -455.29147 -455.29147 1.0826544 0.86094397 1.273044 1.113975 -455.29147 0 586800 -455.29147 -455.29147 -0.010430769 -0.010758311 -0.027313094 0.0067790982 -455.29147 0 586820 -455.29147 -455.29147 -0.028847884 -0.015766851 -0.033716853 -0.037059947 -455.29147 0 Loop time of 5.38953 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 = -455.287724161 -455.291472622 -455.291472622 Force two-norm initial, final = 1.24999 4.38246e-05 Force max component initial, final = 1.13221 3.03654e-05 Final line search alpha, max atom move = 1 3.03654e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4321 | 4.4321 | 4.4321 | 0.0 | 82.23 Neigh | 0.45356 | 0.45356 | 0.45356 | 0.0 | 8.42 Comm | 0.15587 | 0.15587 | 0.15587 | 0.0 | 2.89 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.00 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.02 Other | | 0.3468 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586820 -455.19302 -455.19302 214.79595 -429.91461 -3.3035567 1077.606 -455.19302 0 586900 -455.19526 -455.19526 3.9137816 3.6763435 2.9312827 5.1337187 -455.19526 0 587000 -455.19528 -455.19528 0.88213078 -3.2614645 0.032179485 5.8756773 -455.19528 0 587100 -455.19528 -455.19528 -0.10514376 1.9393778 -2.2216352 -0.033173915 -455.19528 0 587200 -455.19528 -455.19528 0.75648287 0.95785526 0.97433152 0.33726184 -455.19528 0 587300 -455.19528 -455.19528 0.00085554427 0.00040325375 0.0010738546 0.0010895245 -455.19528 0 587400 -455.19528 -455.19528 -3.9087383e-06 -7.4968824e-05 -3.1214085e-05 9.4456694e-05 -455.19528 0 587492 -455.19528 -455.19528 -5.261363e-08 6.9390686e-08 -6.5568644e-08 -1.6166293e-07 -455.19528 0 Loop time of 6.41191 on 1 procs for 672 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.193023384 -455.195283928 -455.195283928 Force two-norm initial, final = 0.990336 1.79635e-10 Force max component initial, final = 0.883207 1.3249e-10 Final line search alpha, max atom move = 1 1.3249e-10 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3922 | 5.3922 | 5.3922 | 0.0 | 84.10 Neigh | 0.22224 | 0.22224 | 0.22224 | 0.0 | 3.47 Comm | 0.2944 | 0.2944 | 0.2944 | 0.0 | 4.59 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.0013344 | 0.0013344 | 0.0013344 | 0.0 | 0.02 Other | | 0.5015 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587492 -455.12554 -455.12554 216.73784 -251.64499 50.396758 851.46175 -455.12554 0 587500 -455.12647 -455.12647 158.23133 -104.63138 503.51509 75.81027 -455.12647 0 587600 -455.12685 -455.12685 1.9608612 1.4890973 -4.0436046 8.4370911 -455.12685 0 587700 -455.12686 -455.12686 0.70538505 2.1128802 0.95243922 -0.94916425 -455.12686 0 587800 -455.12686 -455.12686 0.48191979 -0.5434813 2.2075782 -0.2183375 -455.12686 0 587900 -455.12686 -455.12686 0.047094927 0.068434612 0.032296235 0.040553933 -455.12686 0 588000 -455.12686 -455.12686 0.027193862 0.079155588 -0.033106408 0.035532405 -455.12686 0 588100 -455.12686 -455.12686 0.037301181 0.034823334 0.046390531 0.030689677 -455.12686 0 588184 -455.12686 -455.12686 0.014577812 0.021703513 0.0072097361 0.014820187 -455.12686 0 Loop time of 6.71339 on 1 procs for 692 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 = -455.125541783 -455.126864042 -455.126864042 Force two-norm initial, final = 0.756243 2.35923e-05 Force max component initial, final = 0.697972 1.77955e-05 Final line search alpha, max atom move = 1 1.77955e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4374 | 5.4374 | 5.4374 | 0.0 | 80.99 Neigh | 0.37422 | 0.37422 | 0.37422 | 0.0 | 5.57 Comm | 0.27645 | 0.27645 | 0.27645 | 0.0 | 4.12 Output | 0.016611 | 0.016611 | 0.016611 | 0.0 | 0.25 Modify | 0.0014036 | 0.0014036 | 0.0014036 | 0.0 | 0.02 Other | | 0.6073 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588184 -455.08776 -455.08776 275.60214 -106.4571 146.32059 786.94295 -455.08776 0 588200 -455.0883 -455.0883 86.538587 11.450271 144.38528 103.78021 -455.0883 0 588300 -455.08848 -455.08848 -3.86253 5.1512333 -15.864777 -0.87404663 -455.08848 0 588400 -455.08849 -455.08849 1.196013 -1.116075 3.1596194 1.5444946 -455.08849 0 588500 -455.08849 -455.08849 1.5376545 0.79330259 1.2481744 2.5714864 -455.08849 0 588600 -455.08849 -455.08849 0.60766818 0.90409159 0.95580583 -0.036892879 -455.08849 0 588700 -455.08849 -455.08849 -0.086370218 0.10860401 0.018546283 -0.38626095 -455.08849 0 588800 -455.08849 -455.08849 -0.01536878 -0.080959191 -0.098393037 0.13324589 -455.08849 0 588900 -455.08849 -455.08849 -0.0049785315 -0.013177132 0.0038073443 -0.0055658069 -455.08849 0 588914 -455.08849 -455.08849 -4.7756128e-05 0.00022632391 -0.00071616645 0.00034657415 -455.08849 0 Loop time of 7.12469 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 = -455.087756055 -455.088487756 -455.088487756 Force two-norm initial, final = 0.674944 7.0155e-06 Force max component initial, final = 0.645196 1.57811e-06 Final line search alpha, max atom move = 1 1.57811e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8805 | 5.8805 | 5.8805 | 0.0 | 82.54 Neigh | 0.34455 | 0.34455 | 0.34455 | 0.0 | 4.84 Comm | 0.3201 | 0.3201 | 0.3201 | 0.0 | 4.49 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0014136 | 0.0014136 | 0.0014136 | 0.0 | 0.02 Other | | 0.5778 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588914 -455.07984 -455.07984 113.73434 -22.57191 89.480463 274.29446 -455.07984 0 589000 -455.07999 -455.07999 -16.676823 -18.738987 -8.3193678 -22.972115 -455.07999 0 589100 -455.07999 -455.07999 0.61670436 1.5865656 -0.40489953 0.66844701 -455.07999 0 589200 -455.07999 -455.07999 -1.5287193 -1.1926498 -2.6805597 -0.71294828 -455.07999 0 589300 -455.07999 -455.07999 0.035571233 0.044903152 0.050992576 0.010817972 -455.07999 0 589400 -455.07999 -455.07999 0.00028525567 -0.0014371539 -0.0014203857 0.0037133065 -455.07999 0 589500 -455.07999 -455.07999 4.124155e-06 2.9468122e-05 4.4739069e-05 -6.1834726e-05 -455.07999 0 589591 -455.07999 -455.07999 2.6709102e-07 1.1294813e-07 4.3409115e-07 2.5423379e-07 -455.07999 0 Loop time of 6.48223 on 1 procs for 677 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 = -455.079842654 -455.079992994 -455.079992994 Force two-norm initial, final = 0.2418 4.31952e-10 Force max component initial, final = 0.224928 3.5598e-10 Final line search alpha, max atom move = 1 3.5598e-10 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5316 | 5.5316 | 5.5316 | 0.0 | 85.34 Neigh | 0.18387 | 0.18387 | 0.18387 | 0.0 | 2.84 Comm | 0.25396 | 0.25396 | 0.25396 | 0.0 | 3.92 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.021782 | 0.021782 | 0.021782 | 0.0 | 0.34 Other | | 0.4907 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589591 -455.10032 -455.10032 18.92454 107.88393 -5.6234189 -45.486891 -455.10032 0 589600 -455.1004 -455.1004 -18.212048 -7.4095068 -32.021067 -15.205571 -455.1004 0 589700 -455.10044 -455.10044 1.8592874 -4.9144685 10.346994 0.14533636 -455.10044 0 589800 -455.10044 -455.10044 1.8314411 3.2429169 0.99753911 1.2538672 -455.10044 0 589900 -455.10044 -455.10044 0.49883738 0.041698762 0.30197257 1.1528408 -455.10044 0 590000 -455.10044 -455.10044 0.77775037 1.563205 -0.48285428 1.2529004 -455.10044 0 590100 -455.10044 -455.10044 0.0036935825 0.0082244443 0.0061497133 -0.00329341 -455.10044 0 590200 -455.10044 -455.10044 0.00012318123 -0.00027782401 0.00039431259 0.00025305512 -455.10044 0 590300 -455.10044 -455.10044 -5.352012e-07 1.2692754e-05 7.4239513e-06 -2.1722309e-05 -455.10044 0 590312 -455.10044 -455.10044 3.4694521e-06 9.5484759e-05 0.00012113367 -0.00020621008 -455.10044 0 Loop time of 7.32492 on 1 procs for 721 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 = -455.100316188 -455.100436878 -455.100436878 Force two-norm initial, final = 0.113463 2.11976e-07 Force max component initial, final = 0.0884736 1.6911e-07 Final line search alpha, max atom move = 1 1.6911e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0719 | 6.0719 | 6.0719 | 0.0 | 82.89 Neigh | 0.081798 | 0.081798 | 0.081798 | 0.0 | 1.12 Comm | 0.30579 | 0.30579 | 0.30579 | 0.0 | 4.17 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.0014637 | 0.0014637 | 0.0014637 | 0.0 | 0.02 Other | | 0.8637 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24983 ave 24983 max 24983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24983 Ave neighs/atom = 215.371 Neighbor list builds = 21 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590312 -455.14842 -455.14842 -104.0991 237.02504 -7.7380006 -541.58433 -455.14842 0 590400 -455.14903 -455.14903 -7.5884837 -2.1599995 -13.083831 -7.5216209 -455.14903 0 590500 -455.14903 -455.14903 0.18964188 -0.12891892 -0.14454821 0.84239279 -455.14903 0 590600 -455.14903 -455.14903 -0.77767563 -0.22298742 -1.0350361 -1.0750033 -455.14903 0 590700 -455.14903 -455.14903 -0.10344708 -0.15303327 -0.053429622 -0.10387834 -455.14903 0 590800 -455.14903 -455.14903 0.00017831904 2.8934192e-05 0.00037510801 0.00013091493 -455.14903 0 590810 -455.14903 -455.14903 2.0621829e-05 0.0013175179 -0.0014445042 0.00018885183 -455.14903 0 Loop time of 4.88324 on 1 procs for 498 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 = -455.14841765 -455.14903021 -455.14903021 Force two-norm initial, final = 0.50492 1.68693e-06 Force max component initial, final = 0.444144 1.18455e-06 Final line search alpha, max atom move = 1 1.18455e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8767 | 3.8767 | 3.8767 | 0.0 | 79.39 Neigh | 0.25481 | 0.25481 | 0.25481 | 0.0 | 5.22 Comm | 0.29066 | 0.29066 | 0.29066 | 0.0 | 5.95 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.02 Other | | 0.4599 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590810 -455.22366 -455.22366 -224.78335 256.56851 -7.9649904 -922.95357 -455.22366 0 590900 -455.22557 -455.22557 -5.1133531 -3.0132711 -7.3732893 -4.9534991 -455.22557 0 591000 -455.22563 -455.22563 4.9261378 5.7256611 0.76455483 8.2881974 -455.22563 0 591100 -455.22564 -455.22564 3.9792301 -7.4043356 1.3067861 18.03524 -455.22564 0 591200 -455.22564 -455.22564 0.055850693 0.15656782 -0.19769174 0.208676 -455.22564 0 591300 -455.22564 -455.22564 -0.044241124 -0.29738069 -0.12463099 0.28928831 -455.22564 0 591400 -455.22564 -455.22564 0.09240962 -0.28626481 0.11217623 0.45131744 -455.22564 0 591500 -455.22564 -455.22564 -0.061788232 0.14350822 -0.094845565 -0.23402735 -455.22564 0 591600 -455.22564 -455.22564 0.0009442742 0.0026027353 0.00022965271 4.3462615e-07 -455.22564 0 591700 -455.22564 -455.22564 2.2363134e-08 -5.5066696e-06 2.4382346e-06 3.1355243e-06 -455.22564 0 591800 -455.22564 -455.22564 2.7581982e-08 9.3599606e-08 9.0676149e-08 -1.0152981e-07 -455.22564 0 591878 -455.22564 -455.22564 -2.7986737e-08 3.3329353e-09 -2.6511111e-07 1.7781796e-07 -455.22564 0 Loop time of 10.5267 on 1 procs for 1068 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.223656023 -455.225639951 -455.225639951 Force two-norm initial, final = 0.816682 2.63068e-10 Force max component initial, final = 0.756836 2.17352e-10 Final line search alpha, max atom move = 1 2.17352e-10 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7015 | 8.7015 | 8.7015 | 0.0 | 82.66 Neigh | 0.51145 | 0.51145 | 0.51145 | 0.0 | 4.86 Comm | 0.38992 | 0.38992 | 0.38992 | 0.0 | 3.70 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.00 Modify | 0.042844 | 0.042844 | 0.042844 | 0.0 | 0.41 Other | | 0.8806 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 109 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591878 -455.32745 -455.32745 -316.18442 327.35856 -50.173967 -1225.7378 -455.32745 0 591900 -455.33014 -455.33014 78.427445 54.135211 161.21978 19.927345 -455.33014 0 592000 -455.33056 -455.33056 -4.0646897 -7.2502218 -9.2290278 4.2851804 -455.33056 0 592100 -455.33058 -455.33058 0.94568435 1.3613475 1.1441172 0.3315884 -455.33058 0 592200 -455.33058 -455.33058 0.81270303 1.3103526 0.2406619 0.8870946 -455.33058 0 592300 -455.33058 -455.33058 -0.16367902 -0.20464794 0.0010685928 -0.28745772 -455.33058 0 592400 -455.33058 -455.33058 -0.027102597 0.038328183 -0.031124846 -0.088511129 -455.33058 0 592500 -455.33058 -455.33058 -0.00032056092 0.00028227722 8.4773402e-05 -0.0013287334 -455.33058 0 592600 -455.33058 -455.33058 -4.1335585e-07 1.282159e-06 1.4071066e-06 -3.9293331e-06 -455.33058 0 592700 -455.33058 -455.33058 -3.6652867e-08 3.0944899e-08 -4.7068551e-08 -9.383495e-08 -455.33058 0 592757 -455.33058 -455.33058 -3.1621066e-09 3.3811071e-09 -3.8215035e-09 -9.0459232e-09 -455.33058 0 Loop time of 8.77082 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.327454833 -455.330582034 -455.330582034 Force two-norm initial, final = 1.08301 1.20141e-11 Force max component initial, final = 1.0049 7.4165e-12 Final line search alpha, max atom move = 1 7.4165e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0678 | 7.0678 | 7.0678 | 0.0 | 80.58 Neigh | 0.51614 | 0.51614 | 0.51614 | 0.0 | 5.88 Comm | 0.35542 | 0.35542 | 0.35542 | 0.0 | 4.05 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0017703 | 0.0017703 | 0.0017703 | 0.0 | 0.02 Other | | 0.8293 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592757 -455.45826 -455.45826 -405.10344 416.27755 -55.02073 -1576.5672 -455.45826 0 592800 -455.46252 -455.46252 71.495008 96.814289 51.238703 66.432031 -455.46252 0 592900 -455.46291 -455.46291 15.011635 7.7983155 26.527315 10.709274 -455.46291 0 593000 -455.46292 -455.46292 -1.6991181 -2.9605067 -1.6482628 -0.48858474 -455.46292 0 593100 -455.46292 -455.46292 -1.4028004 -3.2017526 -1.4779175 0.47126904 -455.46292 0 593200 -455.46292 -455.46292 -0.37804846 0.15656637 -0.98642048 -0.30429127 -455.46292 0 593300 -455.46292 -455.46292 -0.29431091 -0.15577038 -0.24617891 -0.48098342 -455.46292 0 593400 -455.46292 -455.46292 -0.0055465746 -0.022357342 -0.00098525254 0.0067028712 -455.46292 0 593500 -455.46292 -455.46292 -0.00023158547 -0.00032881493 -2.7857369e-05 -0.00033808412 -455.46292 0 593600 -455.46292 -455.46292 -1.4277607e-06 -1.4235767e-06 -1.3707983e-06 -1.4889071e-06 -455.46292 0 593631 -455.46292 -455.46292 -4.9925519e-07 -3.7259512e-06 2.7959135e-06 -5.6772785e-07 -455.46292 0 Loop time of 8.82632 on 1 procs for 874 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 = -455.458259785 -455.462923909 -455.462923909 Force two-norm initial, final = 1.38631 3.87677e-09 Force max component initial, final = 1.29217 3.05254e-09 Final line search alpha, max atom move = 1 3.05254e-09 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1697 | 7.1697 | 7.1697 | 0.0 | 81.23 Neigh | 0.59263 | 0.59263 | 0.59263 | 0.0 | 6.71 Comm | 0.36011 | 0.36011 | 0.36011 | 0.0 | 4.08 Output | 0.020705 | 0.020705 | 0.020705 | 0.0 | 0.23 Modify | 0.0017855 | 0.0017855 | 0.0017855 | 0.0 | 0.02 Other | | 0.6814 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24989 ave 24989 max 24989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24989 Ave neighs/atom = 215.422 Neighbor list builds = 108 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593631 -455.61329 -455.61329 -423.23473 421.19315 4.582486 -1695.4798 -455.61329 0 593700 -455.61898 -455.61898 48.535586 91.04319 -7.3373528 61.900919 -455.61898 0 593800 -455.61921 -455.61921 -13.671015 -34.401338 -20.700123 14.088415 -455.61921 0 593900 -455.61921 -455.61921 -2.1266816 -3.1997465 -2.8651068 -0.3151917 -455.61921 0 594000 -455.61921 -455.61921 0.2187091 0.23477076 0.20970668 0.21164987 -455.61921 0 594100 -455.61921 -455.61921 -0.091062612 -0.011258827 -0.1270787 -0.13485031 -455.61921 0 594200 -455.61921 -455.61921 0.003122351 -0.016051993 0.007294035 0.01812501 -455.61921 0 594258 -455.61921 -455.61921 0.00056491029 0.0007957698 -2.0590617e-05 0.00091955169 -455.61921 0 Loop time of 6.4358 on 1 procs for 627 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 = -455.613291062 -455.619210162 -455.619210162 Force two-norm initial, final = 1.49218 1.11332e-06 Force max component initial, final = 1.38921 7.53497e-07 Final line search alpha, max atom move = 1 7.53497e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3998 | 5.3998 | 5.3998 | 0.0 | 83.90 Neigh | 0.44862 | 0.44862 | 0.44862 | 0.0 | 6.97 Comm | 0.20308 | 0.20308 | 0.20308 | 0.0 | 3.16 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 0.02 Other | | 0.3828 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 92 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594258 -455.78678 -455.78678 -427.81982 536.6414 -47.025624 -1773.0752 -455.78678 0 594300 -455.79306 -455.79306 193.07712 313.52311 179.35908 86.349187 -455.79306 0 594400 -455.79362 -455.79362 5.4177538 1.4075055 14.363105 0.48265077 -455.79362 0 594500 -455.79364 -455.79364 8.9011886 -1.4169576 17.648097 10.472426 -455.79364 0 594600 -455.79364 -455.79364 0.35272486 -0.29286219 0.094103306 1.2569335 -455.79364 0 594700 -455.79364 -455.79364 -0.26889384 -0.388498 -0.38660746 -0.031576074 -455.79364 0 594800 -455.79364 -455.79364 -0.13115496 -0.14815131 -0.1350844 -0.11022916 -455.79364 0 594875 -455.79364 -455.79364 0.059461104 0.0030255548 -0.032406152 0.20776391 -455.79364 0 Loop time of 6.32597 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 = -455.786779309 -455.793643833 -455.793643833 Force two-norm initial, final = 1.58622 0.000190128 Force max component initial, final = 1.45232 0.000170198 Final line search alpha, max atom move = 1 0.000170198 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.728 | 4.728 | 4.728 | 0.0 | 74.74 Neigh | 0.50678 | 0.50678 | 0.50678 | 0.0 | 8.01 Comm | 0.26386 | 0.26386 | 0.26386 | 0.0 | 4.17 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0011826 | 0.0011826 | 0.0011826 | 0.0 | 0.02 Other | | 0.8259 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594875 -455.97087 -455.97087 -414.30694 525.4195 61.799034 -1830.1394 -455.97087 0 594900 -455.97726 -455.97726 -27.843016 -6.0119689 109.86445 -187.38153 -455.97726 0 595000 -455.97832 -455.97832 -13.971218 -8.0870997 -19.196568 -14.629987 -455.97832 0 595100 -455.97838 -455.97838 1.7724374 2.4258005 1.7655729 1.1259389 -455.97838 0 595200 -455.97841 -455.97841 3.8652608 14.233156 -6.4069105 3.7695368 -455.97841 0 595300 -455.97842 -455.97842 2.3648575 1.0088906 2.7307602 3.3549218 -455.97842 0 595400 -455.97842 -455.97842 -0.64831334 -0.34493037 -0.19980077 -1.4002089 -455.97842 0 595500 -455.97842 -455.97842 -0.15343737 -0.15598647 -0.26341088 -0.04091475 -455.97842 0 595600 -455.97842 -455.97842 0.019716845 0.016491891 -0.028146237 0.070804881 -455.97842 0 595700 -455.97842 -455.97842 0.00035609125 0.00030186812 0.00029019261 0.00047621303 -455.97842 0 595746 -455.97842 -455.97842 3.8618461e-05 0.0002305438 6.1472106e-05 -0.00017616053 -455.97842 0 Loop time of 8.95229 on 1 procs for 871 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.970865224 -455.978418994 -455.978418994 Force two-norm initial, final = 1.63229 2.4348e-07 Force max component initial, final = 1.4986 1.88676e-07 Final line search alpha, max atom move = 1 1.88676e-07 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9377 | 6.9377 | 6.9377 | 0.0 | 77.50 Neigh | 0.73777 | 0.73777 | 0.73777 | 0.0 | 8.24 Comm | 0.4151 | 0.4151 | 0.4151 | 0.0 | 4.64 Output | 0.016583 | 0.016583 | 0.016583 | 0.0 | 0.19 Modify | 0.022149 | 0.022149 | 0.022149 | 0.0 | 0.25 Other | | 0.8229 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 140 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595746 -456.15623 -456.15623 -316.24099 560.49059 115.5121 -1624.7257 -456.15623 0 595800 -456.16294 -456.16294 -16.992872 -27.189258 -0.99790269 -22.791454 -456.16294 0 595900 -456.16336 -456.16336 0.7162921 7.5114721 -1.7071388 -3.655457 -456.16336 0 596000 -456.16337 -456.16337 4.8022455 8.8501663 0.32556354 5.2310066 -456.16337 0 596100 -456.16337 -456.16337 -3.2258333 -4.8301915 -4.5000348 -0.34727359 -456.16337 0 596200 -456.16337 -456.16337 -0.3068648 -0.98380856 0.0016656467 0.061548527 -456.16337 0 596300 -456.16337 -456.16337 0.0027955534 0.11426536 -0.052432207 -0.053446493 -456.16337 0 596400 -456.16337 -456.16337 0.0069585377 0.068896458 -0.043023261 -0.0049975843 -456.16337 0 596500 -456.16337 -456.16337 -0.00021857633 -0.0024255184 0.0039509345 -0.0021811451 -456.16337 0 596600 -456.16337 -456.16337 6.1992106e-06 6.2603406e-06 7.1769229e-06 5.1603684e-06 -456.16337 0 596618 -456.16337 -456.16337 -8.1498644e-07 -8.5729042e-06 5.6028046e-06 5.2514027e-07 -456.16337 0 Loop time of 8.70049 on 1 procs for 872 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 = -456.156233943 -456.163366637 -456.163366637 Force two-norm initial, final = 1.48653 8.42437e-09 Force max component initial, final = 1.32996 7.01387e-09 Final line search alpha, max atom move = 1 7.01387e-09 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9005 | 6.9005 | 6.9005 | 0.0 | 79.31 Neigh | 0.42339 | 0.42339 | 0.42339 | 0.0 | 4.87 Comm | 0.26775 | 0.26775 | 0.26775 | 0.0 | 3.08 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.001718 | 0.001718 | 0.001718 | 0.0 | 0.02 Other | | 1.107 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25075 ave 25075 max 25075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25075 Ave neighs/atom = 216.164 Neighbor list builds = 88 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596618 -456.33124 -456.33124 -258.71153 467.76351 173.28423 -1417.1823 -456.33124 0 596700 -456.33726 -456.33726 64.319109 81.736294 77.615241 33.605793 -456.33726 0 596800 -456.33742 -456.33742 9.8912897 12.457742 11.748763 5.4673648 -456.33742 0 596900 -456.33744 -456.33744 -1.5372328 -5.1028769 7.2516214 -6.7604428 -456.33744 0 597000 -456.33744 -456.33744 -0.076266836 -0.1250993 -0.41403805 0.31033684 -456.33744 0 597100 -456.33744 -456.33744 -0.096966024 -0.0954813 0.12865366 -0.32407044 -456.33744 0 597200 -456.33744 -456.33744 -0.082540023 -0.14108106 -0.26252417 0.15598516 -456.33744 0 597300 -456.33744 -456.33744 0.12720918 0.15883172 0.089582639 0.13321317 -456.33744 0 597400 -456.33744 -456.33744 -0.012077283 -0.018180604 -0.0034767926 -0.014574454 -456.33744 0 597500 -456.33744 -456.33744 -9.7400076e-07 1.879193e-06 -6.9170046e-07 -4.1094948e-06 -456.33744 0 597572 -456.33744 -456.33744 -1.6796965e-08 -9.5031393e-08 5.8772074e-08 -1.4131575e-08 -456.33744 0 Loop time of 10.0322 on 1 procs for 954 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.331239451 -456.337439466 -456.337439466 Force two-norm initial, final = 1.30731 1.16158e-10 Force max component initial, final = 1.15974 7.7733e-11 Final line search alpha, max atom move = 1 7.7733e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1893 | 8.1893 | 8.1893 | 0.0 | 81.63 Neigh | 0.94183 | 0.94183 | 0.94183 | 0.0 | 9.39 Comm | 0.22256 | 0.22256 | 0.22256 | 0.0 | 2.22 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.00 Modify | 0.0018263 | 0.0018263 | 0.0018263 | 0.0 | 0.02 Other | | 0.6764 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25083 ave 25083 max 25083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25083 Ave neighs/atom = 216.233 Neighbor list builds = 196 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597572 -456.48416 -456.48416 -210.08622 322.53355 239.94938 -1192.7416 -456.48416 0 597600 -456.4884 -456.4884 158.14585 59.955275 211.78223 202.70006 -456.4884 0 597700 -456.48881 -456.48881 -0.42658422 -1.1778416 1.2597889 -1.3617 -456.48881 0 597800 -456.48882 -456.48882 0.4822555 -0.99215121 -5.1698715 7.6087892 -456.48882 0 597900 -456.48883 -456.48883 0.13880158 -0.10301093 -0.32716211 0.84657778 -456.48883 0 598000 -456.48883 -456.48883 -0.090108486 -0.090282611 -0.21663629 0.036593437 -456.48883 0 598100 -456.48883 -456.48883 -0.031496721 -0.022654317 -0.025576315 -0.046259532 -456.48883 0 598200 -456.48883 -456.48883 0.019650465 0.063369765 -0.007227757 0.0028093855 -456.48883 0 598300 -456.48883 -456.48883 -0.0033284968 -0.0032594156 -0.0029524654 -0.0037736093 -456.48883 0 598400 -456.48883 -456.48883 -2.6103158e-08 -1.0500904e-07 7.0530191e-08 -4.3830626e-08 -456.48883 0 598500 -456.48883 -456.48883 -1.8689981e-08 -2.2668703e-08 -2.4778112e-08 -8.623128e-09 -456.48883 0 598528 -456.48883 -456.48883 -3.2706301e-09 1.0481658e-08 -7.6210513e-09 -1.2672497e-08 -456.48883 0 Loop time of 9.51867 on 1 procs for 956 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.48416294 -456.488825181 -456.488825181 Force two-norm initial, final = 1.10056 1.5218e-11 Force max component initial, final = 0.975843 1.037e-11 Final line search alpha, max atom move = 1 1.037e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8126 | 7.8126 | 7.8126 | 0.0 | 82.08 Neigh | 0.44291 | 0.44291 | 0.44291 | 0.0 | 4.65 Comm | 0.40792 | 0.40792 | 0.40792 | 0.0 | 4.29 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.00 Modify | 0.0018847 | 0.0018847 | 0.0018847 | 0.0 | 0.02 Other | | 0.853 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598528 -456.60543 -456.60543 -114.75899 282.18716 243.19745 -869.66158 -456.60543 0 598600 -456.60809 -456.60809 -54.843234 -67.501644 -12.356942 -84.671115 -456.60809 0 598700 -456.60811 -456.60811 -2.0767576 -4.8842669 0.71845644 -2.0644623 -456.60811 0 598800 -456.60811 -456.60811 0.22210094 1.1656833 0.53794922 -1.0373297 -456.60811 0 598900 -456.60811 -456.60811 -0.078783135 0.064494422 -0.28170584 -0.019137991 -456.60811 0 598996 -456.60811 -456.60811 -0.017605631 0.039158202 -0.14070178 0.048726685 -456.60811 0 Loop time of 4.69723 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 = -456.605432175 -456.608114736 -456.608114736 Force two-norm initial, final = 0.830942 0.000126403 Force max component initial, final = 0.711374 0.000115079 Final line search alpha, max atom move = 1 0.000115079 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1497 | 4.1497 | 4.1497 | 0.0 | 88.34 Neigh | 0.25472 | 0.25472 | 0.25472 | 0.0 | 5.42 Comm | 0.065293 | 0.065293 | 0.065293 | 0.0 | 1.39 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.02 Other | | 0.2264 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598996 -456.68654 -456.68654 -132.29639 39.722472 304.21278 -740.82444 -456.68654 0 599000 -456.68738 -456.68738 388.00425 596.81223 262.47489 304.72564 -456.68738 0 599100 -456.68791 -456.68791 9.6966113 19.380614 14.464746 -4.7555256 -456.68791 0 599200 -456.68793 -456.68793 1.367817 1.4370567 2.0950925 0.57130173 -456.68793 0 599300 -456.68793 -456.68793 0.15541955 0.22623593 0.12164972 0.11837299 -456.68793 0 599400 -456.68793 -456.68793 -7.6048166e-05 -7.3114858e-05 -9.4255465e-05 -6.0774176e-05 -456.68793 0 599500 -456.68793 -456.68793 1.5047336e-07 2.1828798e-08 1.5222264e-07 2.7736864e-07 -456.68793 0 599558 -456.68793 -456.68793 -1.6469321e-08 -1.5940737e-08 -2.3260313e-08 -1.0206912e-08 -456.68793 0 Loop time of 5.59614 on 1 procs for 562 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 = -456.686540047 -456.68792559 -456.68792559 Force two-norm initial, final = 0.68697 2.71137e-11 Force max component initial, final = 0.605938 1.90219e-11 Final line search alpha, max atom move = 1 1.90219e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4989 | 4.4989 | 4.4989 | 0.0 | 80.39 Neigh | 0.30912 | 0.30912 | 0.30912 | 0.0 | 5.52 Comm | 0.14825 | 0.14825 | 0.14825 | 0.0 | 2.65 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.01 Modify | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 0.02 Other | | 0.6385 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599558 -456.72144 -456.72144 -7.4065352 -221.00555 441.77601 -242.99007 -456.72144 0 599600 -456.72172 -456.72172 -22.264464 -29.343023 -19.937146 -17.513225 -456.72172 0 599700 -456.72173 -456.72173 -5.0928981 -5.2782089 -2.5183239 -7.4821613 -456.72173 0 599800 -456.72173 -456.72173 1.4083838 2.7944631 1.2368593 0.19382899 -456.72173 0 599900 -456.72173 -456.72173 -0.081294636 -0.072582196 -0.83760116 0.66629945 -456.72173 0 600000 -456.72173 -456.72173 -0.17384988 -0.72108298 0.2589256 -0.059392257 -456.72173 0 600100 -456.72173 -456.72173 -0.082152616 -0.076107872 0.013249006 -0.18359898 -456.72173 0 600200 -456.72173 -456.72173 -0.04908204 -0.047163951 -0.037577368 -0.062504803 -456.72173 0 600300 -456.72173 -456.72173 -0.01882069 -0.016311096 -0.017627096 -0.022523878 -456.72173 0 600400 -456.72173 -456.72173 -0.00012558115 -0.00017218054 -0.00015417306 -5.0389835e-05 -456.72173 0 600500 -456.72173 -456.72173 -2.6257296e-06 -3.2829132e-06 -2.8843488e-06 -1.7099267e-06 -456.72173 0 600501 -456.72173 -456.72173 2.1442083e-08 -1.9347316e-07 2.552898e-07 2.5096161e-09 -456.72173 0 Loop time of 9.14603 on 1 procs for 943 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.721435902 -456.721729232 -456.721729232 Force two-norm initial, final = 0.459234 4.78947e-10 Force max component initial, final = 0.36131 2.08755e-10 Final line search alpha, max atom move = 1 2.08755e-10 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6109 | 7.6109 | 7.6109 | 0.0 | 83.21 Neigh | 0.22902 | 0.22902 | 0.22902 | 0.0 | 2.50 Comm | 0.39619 | 0.39619 | 0.39619 | 0.0 | 4.33 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.0018711 | 0.0018711 | 0.0018711 | 0.0 | 0.02 Other | | 0.9077 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600501 -456.7111 -456.7111 -43.034758 -590.59991 439.23248 22.263161 -456.7111 0 600600 -456.71122 -456.71122 -0.95372082 -0.42125299 -0.86036621 -1.5795432 -456.71122 0 600700 -456.71122 -456.71122 -0.58764279 -0.23316238 -0.60786238 -0.92190362 -456.71122 0 600800 -456.71122 -456.71122 -0.30522598 -0.34677722 -0.16451529 -0.40438544 -456.71122 0 600900 -456.71122 -456.71122 -0.035481213 -0.13244465 0.014065998 0.011935014 -456.71122 0 601000 -456.71122 -456.71122 -9.4960779e-06 -1.0269717e-05 -1.1904699e-05 -6.3138172e-06 -456.71122 0 601052 -456.71122 -456.71122 -1.546606e-06 -4.529955e-09 -2.8219781e-06 -1.81331e-06 -456.71122 0 Loop time of 5.22185 on 1 procs for 551 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 = -456.711099326 -456.711218818 -456.711218818 Force two-norm initial, final = 0.60331 2.94272e-09 Force max component initial, final = 0.483024 2.30744e-09 Final line search alpha, max atom move = 1 2.30744e-09 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6331 | 4.6331 | 4.6331 | 0.0 | 88.73 Neigh | 0.04179 | 0.04179 | 0.04179 | 0.0 | 0.80 Comm | 0.086415 | 0.086415 | 0.086415 | 0.0 | 1.65 Output | 0.016528 | 0.016528 | 0.016528 | 0.0 | 0.32 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.02 Other | | 0.4429 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601052 -456.66468 -456.66468 -3.9483468 -731.68434 292.53437 427.30493 -456.66468 0 601100 -456.66526 -456.66526 -16.512438 -77.200562 -21.962478 49.625725 -456.66526 0 601200 -456.66527 -456.66527 0.4909022 0.50295786 -3.212216 4.1819648 -456.66527 0 601300 -456.66527 -456.66527 -1.1164129 -2.4686348 -1.2436925 0.36308863 -456.66527 0 601400 -456.66527 -456.66527 0.55832031 0.42184528 -0.061273665 1.3143893 -456.66527 0 601500 -456.66527 -456.66527 -0.21602812 -0.14888476 -0.25338141 -0.24581819 -456.66527 0 601600 -456.66527 -456.66527 -0.010594984 -0.0055174543 -0.007904367 -0.01836313 -456.66527 0 601700 -456.66527 -456.66527 -0.00031681974 -0.0010899715 -0.00079451703 0.00093402926 -456.66527 0 601800 -456.66527 -456.66527 6.068847e-08 -2.7212482e-06 1.9723272e-06 9.3098636e-07 -456.66527 0 601819 -456.66527 -456.66527 -6.516362e-08 -1.7476567e-06 -6.3692585e-07 2.1890917e-06 -456.66527 0 Loop time of 7.41576 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 = -456.664676788 -456.665269268 -456.665269268 Force two-norm initial, final = 0.743686 1.4564e-08 Force max component initial, final = 0.598396 3.77836e-09 Final line search alpha, max atom move = 1 3.77836e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4333 | 6.4333 | 6.4333 | 0.0 | 86.75 Neigh | 0.13011 | 0.13011 | 0.13011 | 0.0 | 1.75 Comm | 0.25986 | 0.25986 | 0.25986 | 0.0 | 3.50 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.021965 | 0.021965 | 0.021965 | 0.0 | 0.30 Other | | 0.5702 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601819 -456.59194 -456.59194 144.0575 -749.31578 450.50894 730.97934 -456.59194 0 601900 -456.59337 -456.59337 0.60634837 6.4241231 -10.498306 5.8932285 -456.59337 0 602000 -456.59338 -456.59338 -2.8180818 -6.3732128 0.11892492 -2.1999575 -456.59338 0 602100 -456.59338 -456.59338 0.29928121 0.74274365 0.76856689 -0.61346691 -456.59338 0 602200 -456.59338 -456.59338 0.091366148 0.1048149 -0.00079116144 0.17007471 -456.59338 0 602300 -456.59338 -456.59338 0.00046729765 0.00079387035 0.00078899945 -0.00018097685 -456.59338 0 602400 -456.59338 -456.59338 0.00040112891 0.00042123511 0.00041729515 0.00036485647 -456.59338 0 602500 -456.59338 -456.59338 6.8870601e-05 9.8829164e-05 6.5778294e-05 4.2004345e-05 -456.59338 0 602600 -456.59338 -456.59338 -1.1141614e-07 -1.9620905e-07 -7.2971224e-08 -6.5068132e-08 -456.59338 0 602612 -456.59338 -456.59338 -4.6659147e-08 3.3547573e-09 -1.0705962e-07 -3.6272582e-08 -456.59338 0 Loop time of 7.84707 on 1 procs for 793 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.591941951 -456.593379949 -456.593379949 Force two-norm initial, final = 0.954558 9.28824e-11 Force max component initial, final = 0.612827 8.75487e-11 Final line search alpha, max atom move = 1 8.75487e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6173 | 6.6173 | 6.6173 | 0.0 | 84.33 Neigh | 0.30904 | 0.30904 | 0.30904 | 0.0 | 3.94 Comm | 0.20565 | 0.20565 | 0.20565 | 0.0 | 2.62 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0015345 | 0.0015345 | 0.0015345 | 0.0 | 0.02 Other | | 0.7133 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602612 -456.50103 -456.50103 186.85043 -834.06533 487.20747 907.40917 -456.50103 0 602700 -456.50311 -456.50311 -3.4298166 -15.799448 -2.2814894 7.791488 -456.50311 0 602800 -456.50312 -456.50312 0.76958114 5.0681486 1.1745972 -3.9340024 -456.50312 0 602900 -456.50312 -456.50312 0.025727551 0.07920102 -0.014560207 0.012541841 -456.50312 0 602973 -456.50312 -456.50312 -0.00071097825 0.0051646396 0.0036051705 -0.010902745 -456.50312 0 Loop time of 3.58612 on 1 procs for 361 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 = -456.501027942 -456.503118661 -456.503118661 Force two-norm initial, final = 1.11284 1.18364e-05 Force max component initial, final = 0.742187 8.91645e-06 Final line search alpha, max atom move = 1 8.91645e-06 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7536 | 2.7536 | 2.7536 | 0.0 | 76.78 Neigh | 0.20368 | 0.20368 | 0.20368 | 0.0 | 5.68 Comm | 0.14004 | 0.14004 | 0.14004 | 0.0 | 3.90 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.00 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.02 Other | | 0.488 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602973 -456.40326 -456.40326 206.18768 -804.43382 447.04435 975.95252 -456.40326 0 603000 -456.40537 -456.40537 -15.788862 -24.206818 -11.602169 -11.557597 -456.40537 0 603100 -456.40557 -456.40557 -2.7717023 -1.9646266 -4.6110602 -1.73942 -456.40557 0 603200 -456.40557 -456.40557 -0.87846917 0.60608795 -1.9644845 -1.277011 -456.40557 0 603300 -456.40557 -456.40557 0.44680107 -0.25358735 0.30080643 1.2931841 -456.40557 0 603400 -456.40557 -456.40557 -0.0067103357 0.036684271 0.063324523 -0.1201398 -456.40557 0 603500 -456.40557 -456.40557 -0.00069373331 -0.00035728874 -0.00011425481 -0.0016096564 -456.40557 0 603600 -456.40557 -456.40557 -4.4275212e-05 3.3088069e-05 -0.00018369715 1.7783445e-05 -456.40557 0 603700 -456.40557 -456.40557 -1.7134155e-06 -1.6463539e-06 -1.8599682e-06 -1.6339244e-06 -456.40557 0 603800 -456.40557 -456.40557 -2.5344095e-08 -3.5425555e-08 -2.4553464e-08 -1.6053264e-08 -456.40557 0 603834 -456.40557 -456.40557 6.0322361e-09 2.1070919e-09 6.7508055e-09 9.2388109e-09 -456.40557 0 Loop time of 8.4458 on 1 procs for 861 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 = -456.403258499 -456.405569796 -456.405569796 Force two-norm initial, final = 1.12949 1.37209e-11 Force max component initial, final = 0.79834 7.55652e-12 Final line search alpha, max atom move = 1 7.55652e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9426 | 6.9426 | 6.9426 | 0.0 | 82.20 Neigh | 0.36542 | 0.36542 | 0.36542 | 0.0 | 4.33 Comm | 0.3026 | 0.3026 | 0.3026 | 0.0 | 3.58 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.02211 | 0.02211 | 0.02211 | 0.0 | 0.26 Other | | 0.8127 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603834 -456.30877 -456.30877 234.49837 -644.29624 390.51157 957.27978 -456.30877 0 603900 -456.31084 -456.31084 -22.754257 -14.473776 -4.0235461 -49.765448 -456.31084 0 604000 -456.3109 -456.3109 0.74620451 7.0783855 -3.1728256 -1.6669463 -456.3109 0 604100 -456.3109 -456.3109 -1.1277969 -1.0172461 -0.5743951 -1.7917495 -456.3109 0 604200 -456.3109 -456.3109 0.0079316619 0.013476722 0.0028459453 0.0074723186 -456.3109 0 604300 -456.3109 -456.3109 -0.0081025256 -0.016997614 -0.012024038 0.0047140745 -456.3109 0 604354 -456.3109 -456.3109 -0.00017750304 -0.00022304324 -0.00015157296 -0.00015789291 -456.3109 0 Loop time of 5.42912 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 = -456.308770567 -456.310903935 -456.310903935 Force two-norm initial, final = 1.02993 3.00058e-07 Force max component initial, final = 0.783165 1.82544e-07 Final line search alpha, max atom move = 1 1.82544e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3756 | 4.3756 | 4.3756 | 0.0 | 80.60 Neigh | 0.48492 | 0.48492 | 0.48492 | 0.0 | 8.93 Comm | 0.15645 | 0.15645 | 0.15645 | 0.0 | 2.88 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.02 Other | | 0.4109 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604354 -456.22614 -456.22614 210.88559 -536.62609 321.6345 847.64836 -456.22614 0 604400 -456.22772 -456.22772 -13.761009 -28.276429 -8.0794852 -4.9271132 -456.22772 0 604500 -456.22777 -456.22777 3.1187528 0.36830652 3.5685478 5.4194042 -456.22777 0 604600 -456.22778 -456.22778 1.2566809 0.46682209 2.5213949 0.78182577 -456.22778 0 604700 -456.22778 -456.22778 -0.11157618 0.0069795142 0.085190465 -0.42689853 -456.22778 0 604800 -456.22778 -456.22778 0.012451808 -0.048217926 -0.022977934 0.10855128 -456.22778 0 604900 -456.22778 -456.22778 0.0014774109 0.0011782909 0.00092370899 0.0023302326 -456.22778 0 604952 -456.22778 -456.22778 6.7007053e-05 6.3907416e-05 5.6275745e-05 8.0837997e-05 -456.22778 0 Loop time of 6.10469 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 = -456.226144318 -456.227779949 -456.227779949 Force two-norm initial, final = 0.891632 1.10445e-07 Force max component initial, final = 0.693574 6.61394e-08 Final line search alpha, max atom move = 1 6.61394e-08 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0205 | 5.0205 | 5.0205 | 0.0 | 82.24 Neigh | 0.33282 | 0.33282 | 0.33282 | 0.0 | 5.45 Comm | 0.22558 | 0.22558 | 0.22558 | 0.0 | 3.70 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0011964 | 0.0011964 | 0.0011964 | 0.0 | 0.02 Other | | 0.5243 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604952 -456.15957 -456.15957 147.29458 -472.39352 244.85335 669.42391 -456.15957 0 605000 -456.16054 -456.16054 -17.99801 -80.55442 14.711062 11.849328 -456.16054 0 605100 -456.16058 -456.16058 0.92878422 1.9054166 -0.7151682 1.5961043 -456.16058 0 605200 -456.16058 -456.16058 1.6603046 3.3250131 0.74952802 0.90637271 -456.16058 0 605300 -456.16058 -456.16058 0.36454449 -0.0464539 0.85853274 0.28155462 -456.16058 0 605400 -456.16058 -456.16058 0.037051548 0.029690266 0.040018166 0.041446212 -456.16058 0 605500 -456.16058 -456.16058 0.00020718262 0.00051952829 0.00051040528 -0.00040838573 -456.16058 0 605600 -456.16058 -456.16058 1.3056454e-06 5.3205e-06 1.1750095e-06 -2.5785733e-06 -456.16058 0 605616 -456.16058 -456.16058 -3.0444405e-06 -1.1179955e-05 3.1710789e-06 -1.1244452e-06 -456.16058 0 Loop time of 6.51043 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 = -456.159574433 -456.16058128 -456.16058128 Force two-norm initial, final = 0.721964 9.62128e-09 Force max component initial, final = 0.547817 9.15134e-09 Final line search alpha, max atom move = 1 9.15134e-09 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2478 | 5.2478 | 5.2478 | 0.0 | 80.61 Neigh | 0.17881 | 0.17881 | 0.17881 | 0.0 | 2.75 Comm | 0.27087 | 0.27087 | 0.27087 | 0.0 | 4.16 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.021677 | 0.021677 | 0.021677 | 0.0 | 0.33 Other | | 0.791 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605616 -456.11367 -456.11367 -22.677346 -408.52818 78.954008 261.54214 -456.11367 0 605700 -456.11402 -456.11402 -0.75060246 2.0081458 3.3719845 -7.6319376 -456.11402 0 605800 -456.11403 -456.11403 -0.66022349 -1.0970156 -0.67985981 -0.20379506 -456.11403 0 605900 -456.11403 -456.11403 -0.74716368 -1.7341911 -1.1634699 0.65616997 -456.11403 0 606000 -456.11403 -456.11403 0.019569702 0.054324907 0.063322973 -0.058938774 -456.11403 0 606041 -456.11403 -456.11403 -0.0065684552 0.0041062124 -0.020073102 -0.0037384764 -456.11403 0 Loop time of 4.19727 on 1 procs for 425 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 = -456.113667547 -456.114027348 -456.114027348 Force two-norm initial, final = 0.416557 1.72242e-05 Force max component initial, final = 0.334347 1.64273e-05 Final line search alpha, max atom move = 1 1.64273e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5967 | 3.5967 | 3.5967 | 0.0 | 85.69 Neigh | 0.18714 | 0.18714 | 0.18714 | 0.0 | 4.46 Comm | 0.164 | 0.164 | 0.164 | 0.0 | 3.91 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.02 Other | | 0.2484 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606041 -456.09107 -456.09107 21.680411 -135.1168 71.570286 128.58775 -456.09107 0 606100 -456.09116 -456.09116 -3.8035016 -3.0057125 -4.0612448 -4.3435475 -456.09116 0 606200 -456.09117 -456.09117 -1.1693557 -0.62071919 -0.55864823 -2.3286997 -456.09117 0 606300 -456.09117 -456.09117 -0.10593339 -0.13289495 -0.07781388 -0.10709134 -456.09117 0 606400 -456.09117 -456.09117 -0.00017484397 0.0003270222 0.0026513238 -0.0035028779 -456.09117 0 606500 -456.09117 -456.09117 2.7066793e-06 -1.2089182e-07 -3.8831312e-06 1.2124061e-05 -456.09117 0 606555 -456.09117 -456.09117 6.2650693e-07 2.2777703e-07 1.3427567e-06 3.0898712e-07 -456.09117 0 Loop time of 4.90626 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 = -456.091066779 -456.091165909 -456.091165909 Force two-norm initial, final = 0.173395 1.18012e-09 Force max component initial, final = 0.110582 1.09892e-09 Final line search alpha, max atom move = 1 1.09892e-09 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1251 | 4.1251 | 4.1251 | 0.0 | 84.08 Neigh | 0.0087602 | 0.0087602 | 0.0087602 | 0.0 | 0.18 Comm | 0.24402 | 0.24402 | 0.24402 | 0.0 | 4.97 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.02 Other | | 0.5272 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606555 -456.09193 -456.09193 -58.666124 42.653439 -14.013234 -204.63858 -456.09193 0 606600 -456.09198 -456.09198 -3.691591 -2.5015389 -2.8792964 -5.6939377 -456.09198 0 606700 -456.09199 -456.09199 -3.9145904 5.4635803 -11.86902 -5.3383316 -456.09199 0 606800 -456.09199 -456.09199 -1.2123383 -0.65891793 -2.6615031 -0.31659371 -456.09199 0 606900 -456.09199 -456.09199 -0.025741264 0.28043897 -0.2650118 -0.092650971 -456.09199 0 607000 -456.09199 -456.09199 0.00028034358 0.0023776805 -0.0033989153 0.0018622655 -456.09199 0 607100 -456.09199 -456.09199 5.1095905e-05 0.00017789966 0.00029980695 -0.00032441889 -456.09199 0 607200 -456.09199 -456.09199 7.6383034e-08 -6.1375518e-07 8.4483037e-08 7.5842124e-07 -456.09199 0 607287 -456.09199 -456.09199 -5.4505054e-08 -3.4885753e-07 1.8004272e-07 5.2996499e-09 -456.09199 0 Loop time of 7.10309 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 = -456.091929603 -456.091994685 -456.091994685 Force two-norm initial, final = 0.17347 3.26804e-10 Force max component initial, final = 0.167482 2.85495e-10 Final line search alpha, max atom move = 1 2.85495e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8241 | 5.8241 | 5.8241 | 0.0 | 81.99 Neigh | 0.21341 | 0.21341 | 0.21341 | 0.0 | 3.00 Comm | 0.26988 | 0.26988 | 0.26988 | 0.0 | 3.80 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.021817 | 0.021817 | 0.021817 | 0.0 | 0.31 Other | | 0.7736 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607287 -456.11782 -456.11782 -80.916743 163.44016 -56.293551 -349.89684 -456.11782 0 607300 -456.11802 -456.11802 17.369171 40.150235 1.3961246 10.561154 -456.11802 0 607400 -456.11811 -456.11811 5.5827856 12.918882 -4.1045671 7.9340417 -456.11811 0 607500 -456.11812 -456.11812 2.0931487 -4.9811389 4.2350031 7.0255818 -456.11812 0 607600 -456.11812 -456.11812 -0.46885739 -1.9798829 -1.0781793 1.65149 -456.11812 0 607700 -456.11812 -456.11812 -0.12141913 -0.235729 -0.10702448 -0.021503919 -456.11812 0 607800 -456.11812 -456.11812 -0.033798343 -0.083332483 0.07910669 -0.097169236 -456.11812 0 607900 -456.11812 -456.11812 -0.019824871 -0.022074686 -0.014267894 -0.023132031 -456.11812 0 608000 -456.11812 -456.11812 -0.00022443796 0.001447422 -0.0022657683 0.00014503242 -456.11812 0 608079 -456.11812 -456.11812 8.0523964e-08 -6.096532e-07 -2.907383e-07 1.1419634e-06 -456.11812 0 Loop time of 7.88393 on 1 procs for 792 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 = -456.117818446 -456.118120353 -456.118120353 Force two-norm initial, final = 0.330442 2.01733e-09 Force max component initial, final = 0.28635 9.34578e-10 Final line search alpha, max atom move = 1 9.34578e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2036 | 6.2036 | 6.2036 | 0.0 | 78.69 Neigh | 0.40697 | 0.40697 | 0.40697 | 0.0 | 5.16 Comm | 0.28419 | 0.28419 | 0.28419 | 0.0 | 3.60 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0016851 | 0.0016851 | 0.0016851 | 0.0 | 0.02 Other | | 0.9872 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 76 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608079 -456.16878 -456.16878 -135.77637 324.08679 -146.92603 -584.48987 -456.16878 0 608100 -456.16937 -456.16937 -28.627821 -69.301396 -26.491489 9.909421 -456.16937 0 608200 -456.16949 -456.16949 -3.243132 5.3233439 -5.1695602 -9.8831796 -456.16949 0 608300 -456.16949 -456.16949 -1.6215586 -3.6181842 -3.5803 2.3338085 -456.16949 0 608400 -456.16949 -456.16949 0.38280085 0.56388038 1.2609198 -0.67639763 -456.16949 0 608500 -456.16949 -456.16949 0.031215209 0.029237219 0.030007599 0.034400809 -456.16949 0 608600 -456.16949 -456.16949 -0.0096070416 -0.017653732 -0.0075421636 -0.0036252292 -456.16949 0 608654 -456.16949 -456.16949 1.9145377e-05 9.9520128e-05 0.0002144442 -0.00025652819 -456.16949 0 Loop time of 5.74432 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 = -456.168781139 -456.169494991 -456.169494991 Force two-norm initial, final = 0.578386 5.84064e-07 Force max component initial, final = 0.478295 2.09932e-07 Final line search alpha, max atom move = 1 2.09932e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6426 | 4.6426 | 4.6426 | 0.0 | 80.82 Neigh | 0.27201 | 0.27201 | 0.27201 | 0.0 | 4.74 Comm | 0.25073 | 0.25073 | 0.25073 | 0.0 | 4.36 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 0.02 Other | | 0.5776 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608654 -456.24002 -456.24002 -209.22641 506.09568 -344.53075 -789.24416 -456.24002 0 608700 -456.24131 -456.24131 32.158145 63.601112 30.638689 2.2346347 -456.24131 0 608800 -456.24139 -456.24139 -4.4951923 1.3873804 -5.843855 -9.0291024 -456.24139 0 608900 -456.24139 -456.24139 -1.6231097 -5.0612374 0.12671757 0.065190785 -456.24139 0 609000 -456.24139 -456.24139 -0.26677125 -0.46697765 -0.068572464 -0.26476362 -456.24139 0 609100 -456.24139 -456.24139 0.013805243 0.034990377 -0.021262693 0.027688044 -456.24139 0 609199 -456.24139 -456.24139 -0.00019027771 -0.00023915823 -0.00021195856 -0.00011971632 -456.24139 0 Loop time of 5.53357 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 = -456.240022718 -456.241392487 -456.241392487 Force two-norm initial, final = 0.84133 5.15713e-07 Force max component initial, final = 0.64579 1.95626e-07 Final line search alpha, max atom move = 1 1.95626e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1953 | 4.1953 | 4.1953 | 0.0 | 75.81 Neigh | 0.32546 | 0.32546 | 0.32546 | 0.0 | 5.88 Comm | 0.25465 | 0.25465 | 0.25465 | 0.0 | 4.60 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.02 Other | | 0.7569 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609199 -456.32671 -456.32671 -144.58948 652.67421 -302.03142 -784.41122 -456.32671 0 609200 -456.32688 -456.32688 136.81628 163.84188 17.408094 229.19887 -456.32688 0 609300 -456.32836 -456.32836 -4.3680176 -5.4910561 -1.0073975 -6.6055992 -456.32836 0 609400 -456.32837 -456.32837 -1.0498236 -1.7094312 -2.131483 0.69144339 -456.32837 0 609500 -456.32837 -456.32837 -0.10811579 -0.0043395426 -0.073214829 -0.246793 -456.32837 0 609600 -456.32837 -456.32837 -0.017895216 0.072862749 -0.14354197 0.016993578 -456.32837 0 609700 -456.32837 -456.32837 -0.0087818719 -0.011145804 -0.026864512 0.0116647 -456.32837 0 609793 -456.32837 -456.32837 0.0017416749 0.0050655171 -0.0050436655 0.0052031732 -456.32837 0 Loop time of 6.04042 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 = -456.326706274 -456.328368173 -456.328368173 Force two-norm initial, final = 0.900809 8.4369e-06 Force max component initial, final = 0.64175 4.25732e-06 Final line search alpha, max atom move = 1 4.25732e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6251 | 4.6251 | 4.6251 | 0.0 | 76.57 Neigh | 0.36685 | 0.36685 | 0.36685 | 0.0 | 6.07 Comm | 0.21248 | 0.21248 | 0.21248 | 0.0 | 3.52 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.021539 | 0.021539 | 0.021539 | 0.0 | 0.36 Other | | 0.8142 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609793 -456.42287 -456.42287 -227.21323 730.73195 -377.08291 -1035.2887 -456.42287 0 609800 -456.42441 -456.42441 66.732496 30.699078 137.35652 32.141891 -456.42441 0 609900 -456.42536 -456.42536 25.766413 18.415448 34.038723 24.845069 -456.42536 0 610000 -456.42542 -456.42542 1.7961572 1.3706611 2.15174 1.8660706 -456.42542 0 610100 -456.42542 -456.42542 -1.6333663 -1.1129816 -4.6478092 0.86069202 -456.42542 0 610200 -456.42542 -456.42542 -0.012862367 -0.33516766 -0.64885343 0.94543398 -456.42542 0 610300 -456.42542 -456.42542 0.17054618 0.12483801 -0.15633197 0.54313251 -456.42542 0 610400 -456.42542 -456.42542 0.031525144 0.052744395 0.073010667 -0.031179629 -456.42542 0 610500 -456.42542 -456.42542 -0.0030225071 0.0015014818 0.0041885531 -0.014757556 -456.42542 0 610600 -456.42542 -456.42542 -4.7900676e-05 -5.0065183e-05 -4.6684386e-05 -4.6952458e-05 -456.42542 0 610700 -456.42542 -456.42542 2.6825884e-09 -9.1273652e-10 -1.3010756e-08 2.1971258e-08 -456.42542 0 610718 -456.42542 -456.42542 8.1691821e-09 1.3808147e-08 -3.2895505e-08 4.3594904e-08 -456.42542 0 Loop time of 9.32537 on 1 procs for 925 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 = -456.42286947 -456.42541798 -456.42541798 Force two-norm initial, final = 1.11276 4.76215e-11 Force max component initial, final = 0.846917 3.56676e-11 Final line search alpha, max atom move = 1 3.56676e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5801 | 7.5801 | 7.5801 | 0.0 | 81.28 Neigh | 0.5629 | 0.5629 | 0.5629 | 0.0 | 6.04 Comm | 0.23192 | 0.23192 | 0.23192 | 0.0 | 2.49 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.0017934 | 0.0017934 | 0.0017934 | 0.0 | 0.02 Other | | 0.9483 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 122 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610718 -456.52124 -456.52124 -261.3954 705.57603 -476.63284 -1013.1294 -456.52124 0 610800 -456.52402 -456.52402 -21.215325 -45.585591 -15.271278 -2.7891062 -456.52402 0 610900 -456.52409 -456.52409 -3.3291203 -17.496648 2.9487828 4.560504 -456.52409 0 611000 -456.52409 -456.52409 4.0158544 4.6500876 6.1022284 1.2952471 -456.52409 0 611100 -456.52409 -456.52409 -0.67791017 -0.94678073 -0.46022656 -0.62672323 -456.52409 0 611200 -456.52409 -456.52409 -0.07761618 -0.79085955 0.12292742 0.43508359 -456.52409 0 611300 -456.52409 -456.52409 -0.111246 -0.44317617 -0.06367926 0.17311743 -456.52409 0 611400 -456.52409 -456.52409 -0.073322676 0.25661671 -0.2925543 -0.18403043 -456.52409 0 611495 -456.52409 -456.52409 -0.0051735712 0.0016694685 -0.010983061 -0.0062071215 -456.52409 0 Loop time of 7.7823 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 = -456.521237333 -456.524092104 -456.524092104 Force two-norm initial, final = 1.1137 1.47033e-05 Force max component initial, final = 0.828655 8.98294e-06 Final line search alpha, max atom move = 1 8.98294e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3734 | 6.3734 | 6.3734 | 0.0 | 81.90 Neigh | 0.41602 | 0.41602 | 0.41602 | 0.0 | 5.35 Comm | 0.20667 | 0.20667 | 0.20667 | 0.0 | 2.66 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0015132 | 0.0015132 | 0.0015132 | 0.0 | 0.02 Other | | 0.7845 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611495 -456.61068 -456.61068 -240.97948 712.74765 -514.61968 -921.06641 -456.61068 0 611500 -456.612 -456.612 -217.90647 -112.02492 -350.62309 -191.0714 -456.612 0 611600 -456.61274 -456.61274 -18.555102 -9.1237718 0.11696792 -46.658503 -456.61274 0 611700 -456.61274 -456.61274 1.7547654 2.4942146 -1.2418137 4.0118953 -456.61274 0 611800 -456.61275 -456.61275 -0.13158888 -0.018114802 0.12636505 -0.5030169 -456.61275 0 611900 -456.61275 -456.61275 -0.049789226 -0.30469727 0.21895116 -0.063621561 -456.61275 0 612000 -456.61275 -456.61275 -0.043107317 -0.047913465 -0.090574652 0.0091661654 -456.61275 0 612100 -456.61275 -456.61275 -0.016297243 -0.011222435 -0.01317917 -0.024490124 -456.61275 0 612109 -456.61275 -456.61275 0.0061798844 0.039764229 -0.020092316 -0.0011322602 -456.61275 0 Loop time of 6.10973 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 = -456.610682987 -456.612746235 -456.612746235 Force two-norm initial, final = 1.06791 4.61759e-05 Force max component initial, final = 0.753192 3.25018e-05 Final line search alpha, max atom move = 1 3.25018e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.068 | 5.068 | 5.068 | 0.0 | 82.95 Neigh | 0.39088 | 0.39088 | 0.39088 | 0.0 | 6.40 Comm | 0.17952 | 0.17952 | 0.17952 | 0.0 | 2.94 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 0.02 Other | | 0.4699 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612109 -456.67745 -456.67745 -98.939792 755.16517 -430.04026 -621.94428 -456.67745 0 612200 -456.67855 -456.67855 -20.371829 9.6142245 -31.571996 -39.157715 -456.67855 0 612300 -456.67856 -456.67856 -0.99290378 0.30209 -2.4529681 -0.82783327 -456.67856 0 612400 -456.67856 -456.67856 0.23524615 -0.10504536 -1.1958013 2.0065851 -456.67856 0 612500 -456.67856 -456.67856 -0.088997286 -0.68155246 0.13924105 0.27531956 -456.67856 0 612600 -456.67856 -456.67856 -0.00052089816 -0.00053286872 -0.00046155371 -0.00056827205 -456.67856 0 612698 -456.67856 -456.67856 -9.0029418e-07 1.1128267e-06 2.9072559e-06 -6.7209651e-06 -456.67856 0 Loop time of 5.82721 on 1 procs for 589 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.67745092 -456.678561066 -456.678561066 Force two-norm initial, final = 0.890851 1.15968e-08 Force max component initial, final = 0.617438 5.49583e-09 Final line search alpha, max atom move = 1 5.49583e-09 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9078 | 4.9078 | 4.9078 | 0.0 | 84.22 Neigh | 0.28333 | 0.28333 | 0.28333 | 0.0 | 4.86 Comm | 0.21802 | 0.21802 | 0.21802 | 0.0 | 3.74 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.0011685 | 0.0011685 | 0.0011685 | 0.0 | 0.02 Other | | 0.4167 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612698 -456.71224 -456.71224 -36.740165 628.18889 -431.3214 -307.08798 -456.71224 0 612700 -456.71236 -456.71236 -69.460547 -78.296282 -35.446842 -94.638517 -456.71236 0 612800 -456.7126 -456.7126 1.9189016 1.0882398 0.60432302 4.064142 -456.7126 0 612900 -456.71261 -456.71261 1.3241469 -0.017299181 -0.76149431 4.7512341 -456.71261 0 613000 -456.71261 -456.71261 -2.1475694 -0.39843552 -1.5150245 -4.5292481 -456.71261 0 613100 -456.71261 -456.71261 0.073346831 0.045441583 0.052050239 0.12254867 -456.71261 0 613200 -456.71261 -456.71261 0.00020994691 0.00052498784 0.00045973865 -0.00035488577 -456.71261 0 613300 -456.71261 -456.71261 1.8425775e-06 2.2051564e-05 -2.2361271e-05 5.8374396e-06 -456.71261 0 613400 -456.71261 -456.71261 8.7988734e-08 1.2567521e-07 2.017019e-08 1.1812081e-07 -456.71261 0 613500 -456.71261 -456.71261 -7.9748595e-09 -3.1080963e-08 1.3493128e-08 -6.3367442e-09 -456.71261 0 613517 -456.71261 -456.71261 1.601738e-08 -9.9948313e-10 -4.0867152e-10 4.9460295e-08 -456.71261 0 Loop time of 8.08693 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 = -456.712241783 -456.712608301 -456.712608301 Force two-norm initial, final = 0.67772 4.12702e-11 Force max component initial, final = 0.513588 4.044e-11 Final line search alpha, max atom move = 1 4.044e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8316 | 6.8316 | 6.8316 | 0.0 | 84.48 Neigh | 0.31782 | 0.31782 | 0.31782 | 0.0 | 3.93 Comm | 0.23163 | 0.23163 | 0.23163 | 0.0 | 2.86 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.017979 | 0.017979 | 0.017979 | 0.0 | 0.22 Other | | 0.6875 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 73 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613517 -456.70488 -456.70488 15.683708 468.14447 -499.97221 78.87887 -456.70488 0 613600 -456.70501 -456.70501 -3.0760051 -4.0004686 -2.900066 -2.3274806 -456.70501 0 613700 -456.70501 -456.70501 0.57071812 0.91424572 -0.142357 0.94026564 -456.70501 0 613800 -456.70501 -456.70501 0.20044793 0.01283455 0.34133094 0.24717829 -456.70501 0 613900 -456.70501 -456.70501 0.0025951814 0.012279905 -0.01023925 0.00574489 -456.70501 0 614000 -456.70501 -456.70501 0.00012872813 0.00063698713 -0.00011620087 -0.00013460188 -456.70501 0 614020 -456.70501 -456.70501 6.306684e-05 6.814509e-05 -3.8806207e-05 0.00015986164 -456.70501 0 Loop time of 4.79762 on 1 procs for 503 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.704884632 -456.705012169 -456.705012169 Force two-norm initial, final = 0.565037 1.82568e-07 Force max component initial, final = 0.408752 1.30693e-07 Final line search alpha, max atom move = 1 1.30693e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0707 | 4.0707 | 4.0707 | 0.0 | 84.85 Neigh | 0.033672 | 0.033672 | 0.033672 | 0.0 | 0.70 Comm | 0.14996 | 0.14996 | 0.14996 | 0.0 | 3.13 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.021416 | 0.021416 | 0.021416 | 0.0 | 0.45 Other | | 0.5216 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614020 -456.65087 -456.65087 109.24941 254.68133 -449.23321 522.30011 -456.65087 0 614100 -456.65159 -456.65159 1.3026712 0.56772077 8.5870034 -5.2467106 -456.65159 0 614200 -456.6516 -456.6516 0.70076036 1.2428875 1.2490004 -0.38960684 -456.6516 0 614300 -456.6516 -456.6516 0.66163145 1.7344405 -0.37400712 0.62446096 -456.6516 0 614400 -456.6516 -456.6516 0.055134703 0.043400139 0.012809251 0.10919472 -456.6516 0 614500 -456.6516 -456.6516 -7.3157018e-06 -0.00044002452 -6.2766553e-05 0.00048084397 -456.6516 0 614600 -456.6516 -456.6516 1.0626719e-05 1.2605374e-05 2.1535241e-05 -2.2604571e-06 -456.6516 0 614700 -456.6516 -456.6516 -6.3148867e-09 8.6191339e-09 4.253448e-09 -3.1817242e-08 -456.6516 0 614723 -456.6516 -456.6516 1.0528541e-08 -1.5792066e-08 -3.8658011e-08 8.6035699e-08 -456.6516 0 Loop time of 6.79135 on 1 procs for 703 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 = -456.650868994 -456.651601703 -456.651601703 Force two-norm initial, final = 0.618928 8.59652e-11 Force max component initial, final = 0.42701 7.03337e-11 Final line search alpha, max atom move = 1 7.03337e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9419 | 5.9419 | 5.9419 | 0.0 | 87.49 Neigh | 0.18759 | 0.18759 | 0.18759 | 0.0 | 2.76 Comm | 0.25968 | 0.25968 | 0.25968 | 0.0 | 3.82 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0013938 | 0.0013938 | 0.0013938 | 0.0 | 0.02 Other | | 0.4005 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614723 -456.55078 -456.55078 141.14552 -126.87727 -403.87314 954.18697 -456.55078 0 614800 -456.55328 -456.55328 -11.696711 -49.195383 -26.362113 40.467365 -456.55328 0 614900 -456.55331 -456.55331 -1.6921766 1.4180314 -8.4311537 1.9365926 -456.55331 0 615000 -456.55332 -456.55332 1.3744595 0.80768111 1.276113 2.0395844 -456.55332 0 615100 -456.55332 -456.55332 0.085235311 0.09637052 0.17204212 -0.012706709 -456.55332 0 615200 -456.55332 -456.55332 -0.0050674059 -0.0071425119 -0.0034445826 -0.0046151233 -456.55332 0 615203 -456.55332 -456.55332 -0.00055746325 -0.0015178073 -0.0023215223 0.0021669398 -456.55332 0 Loop time of 4.88367 on 1 procs for 480 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 = -456.550784159 -456.55331922 -456.55331922 Force two-norm initial, final = 0.89434 4.65226e-06 Force max component initial, final = 0.780153 1.89859e-06 Final line search alpha, max atom move = 1 1.89859e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8292 | 3.8292 | 3.8292 | 0.0 | 78.41 Neigh | 0.27667 | 0.27667 | 0.27667 | 0.0 | 5.67 Comm | 0.25453 | 0.25453 | 0.25453 | 0.0 | 5.21 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.02 Other | | 0.5222 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615203 -456.41285 -456.41285 285.82569 -217.70432 -292.20563 1367.387 -456.41285 0 615300 -456.41718 -456.41718 -14.090064 -8.839349 -16.349165 -17.081679 -456.41718 0 615400 -456.4172 -456.4172 1.4974515 3.526802 -1.3183902 2.2839425 -456.4172 0 615500 -456.4172 -456.4172 -0.32049453 -1.0165995 -0.24869766 0.30381358 -456.4172 0 615600 -456.4172 -456.4172 0.17569368 0.40312559 -0.08163127 0.20558671 -456.4172 0 615689 -456.4172 -456.4172 0.004678761 0.003080295 0.006188047 0.0047679411 -456.4172 0 Loop time of 4.99663 on 1 procs for 486 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 = -456.412854591 -456.417198337 -456.417198337 Force two-norm initial, final = 1.21784 6.93076e-06 Force max component initial, final = 1.11814 5.06126e-06 Final line search alpha, max atom move = 1 5.06126e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7087 | 3.7087 | 3.7087 | 0.0 | 74.22 Neigh | 0.41864 | 0.41864 | 0.41864 | 0.0 | 8.38 Comm | 0.32474 | 0.32474 | 0.32474 | 0.0 | 6.50 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.00 Modify | 0.037714 | 0.037714 | 0.037714 | 0.0 | 0.75 Other | | 0.5067 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615689 -456.2467 -456.2467 570.48304 -236.59205 -141.81964 2089.8608 -456.2467 0 615700 -456.2525 -456.2525 -307.56314 -630.82697 -294.43928 2.5768387 -456.2525 0 615800 -456.25445 -456.25445 -6.0953991 13.046478 -21.183531 -10.149144 -456.25445 0 615900 -456.25449 -456.25449 1.6287238 -6.9201312 2.7426204 9.0636821 -456.25449 0 616000 -456.25449 -456.25449 -0.34281429 0.36137042 -0.77345412 -0.61635916 -456.25449 0 616100 -456.25449 -456.25449 0.10177863 -0.21029806 0.37686359 0.13877037 -456.25449 0 616156 -456.25449 -456.25449 -0.059374098 -0.050504342 -0.062927107 -0.064690844 -456.25449 0 Loop time of 5.12226 on 1 procs for 467 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 = -456.246700635 -456.254493941 -456.254493941 Force two-norm initial, final = 1.79002 8.83998e-05 Force max component initial, final = 1.70922 5.28992e-05 Final line search alpha, max atom move = 1 5.28992e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5968 | 3.5968 | 3.5968 | 0.0 | 70.22 Neigh | 0.63119 | 0.63119 | 0.63119 | 0.0 | 12.32 Comm | 0.29916 | 0.29916 | 0.29916 | 0.0 | 5.84 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.02 Other | | 0.594 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25120 ave 25120 max 25120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25120 Ave neighs/atom = 216.552 Neighbor list builds = 138 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616156 -456.06874 -456.06874 509.19439 -405.13618 -80.414677 2013.134 -456.06874 0 616200 -456.0766 -456.0766 -68.74089 -50.655083 -140.85526 -14.712324 -456.0766 0 616300 -456.077 -456.077 0.75941754 -0.66617734 -3.2700173 6.2144472 -456.077 0 616400 -456.07701 -456.07701 1.2960564 2.1080991 -8.7931631 10.573233 -456.07701 0 616500 -456.07701 -456.07701 -0.12910127 -0.28826611 -0.1344961 0.035458399 -456.07701 0 616600 -456.07701 -456.07701 0.017410338 0.030640662 0.0084111265 0.013179227 -456.07701 0 616700 -456.07701 -456.07701 -5.0797111e-06 -1.8538683e-05 0.00037392523 -0.00037062568 -456.07701 0 616800 -456.07701 -456.07701 -1.5016337e-06 -4.4901475e-07 -1.2525701e-06 -2.8033163e-06 -456.07701 0 616900 -456.07701 -456.07701 1.2378255e-08 2.3692409e-08 1.6672244e-08 -3.2298884e-09 -456.07701 0 617000 -456.07701 -456.07701 9.6591466e-09 8.7606139e-09 -8.6982433e-09 2.8915069e-08 -456.07701 0 617089 -456.07701 -456.07701 1.8505723e-09 2.4301621e-09 2.1422569e-09 9.7929793e-10 -456.07701 0 Loop time of 9.19656 on 1 procs for 933 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 = -456.06873743 -456.077008839 -456.077008839 Force two-norm initial, final = 1.75964 3.939e-12 Force max component initial, final = 1.64703 1.98926e-12 Final line search alpha, max atom move = 1 1.98926e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5742 | 7.5742 | 7.5742 | 0.0 | 82.36 Neigh | 0.46446 | 0.46446 | 0.46446 | 0.0 | 5.05 Comm | 0.27901 | 0.27901 | 0.27901 | 0.0 | 3.03 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0018361 | 0.0018361 | 0.0018361 | 0.0 | 0.02 Other | | 0.8766 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 Neighbor list builds = 87 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617089 -455.88653 -455.88653 396.50532 -639.05057 -105.0093 1933.5758 -455.88653 0 617100 -455.8928 -455.8928 -65.485253 -141.77396 -78.79176 24.109965 -455.8928 0 617200 -455.89494 -455.89494 1.2119535 10.332643 2.5859481 -9.2827308 -455.89494 0 617300 -455.89495 -455.89495 7.1141209 7.5311103 5.169816 8.6414365 -455.89495 0 617400 -455.89495 -455.89495 -0.43666751 0.57669576 -0.82706686 -1.0596314 -455.89495 0 617483 -455.89495 -455.89495 0.00080284393 0.0035655045 0.0044093069 -0.0055662796 -455.89495 0 Loop time of 4.16395 on 1 procs for 394 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 = -455.886530595 -455.894954184 -455.894954184 Force two-norm initial, final = 1.74908 1.19078e-05 Force max component initial, final = 1.58244 4.55451e-06 Final line search alpha, max atom move = 1 4.55451e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2541 | 3.2541 | 3.2541 | 0.0 | 78.15 Neigh | 0.47866 | 0.47866 | 0.47866 | 0.0 | 11.50 Comm | 0.16952 | 0.16952 | 0.16952 | 0.0 | 4.07 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.00 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.02 Other | | 0.2607 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617483 -455.83686 -455.83686 63.142593 2.5370006 -142.0325 328.92327 -455.83686 0 617500 -455.83745 -455.83745 -28.555713 -33.037168 -36.374394 -16.255577 -455.83745 0 617600 -455.83751 -455.83751 4.8218368 10.702385 -1.4416692 5.2047944 -455.83751 0 617700 -455.83752 -455.83752 -0.070367251 -0.61626701 2.0360565 -1.6308913 -455.83752 0 617800 -455.83752 -455.83752 0.0046285235 0.014037324 -0.016036324 0.01588457 -455.83752 0 617900 -455.83752 -455.83752 -0.00036282307 -0.00064603313 0.0011788309 -0.001621267 -455.83752 0 617992 -455.83752 -455.83752 -1.523847e-05 -2.1918637e-05 7.9060884e-06 -3.1702862e-05 -455.83752 0 Loop time of 5.04268 on 1 procs for 509 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 = -455.836857742 -455.837516051 -455.837516051 Force two-norm initial, final = 0.328817 3.23398e-08 Force max component initial, final = 0.269282 2.59537e-08 Final line search alpha, max atom move = 1 2.59537e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0434 | 4.0434 | 4.0434 | 0.0 | 80.18 Neigh | 0.23546 | 0.23546 | 0.23546 | 0.0 | 4.67 Comm | 0.14892 | 0.14892 | 0.14892 | 0.0 | 2.95 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.02 Other | | 0.6136 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617992 -455.6469 -455.6469 465.81505 -578.61561 -20.952341 1997.0131 -455.6469 0 618000 -455.65334 -455.65334 280.03489 198.45699 228.1632 413.48449 -455.65334 0 618100 -455.65563 -455.65563 4.674857 3.3055717 5.4635258 5.2554734 -455.65563 0 618200 -455.65565 -455.65565 -3.5361662 -3.5987082 0.36951363 -7.3793041 -455.65565 0 618300 -455.65566 -455.65566 -2.8275164 -1.5493132 -1.9774603 -4.9557758 -455.65566 0 618400 -455.65566 -455.65566 0.24777181 -1.8597042 2.2712204 0.33179921 -455.65566 0 618500 -455.65566 -455.65566 0.71048661 0.35451926 1.108717 0.66822362 -455.65566 0 618600 -455.65566 -455.65566 0.27318716 0.37926426 0.29355932 0.14673791 -455.65566 0 618700 -455.65566 -455.65566 -0.0023197009 -0.00089634759 -0.021760398 0.015697643 -455.65566 0 618800 -455.65566 -455.65566 0.000489827 0.0017237173 -0.0016402336 0.0013859973 -455.65566 0 618900 -455.65566 -455.65566 0.00018686305 0.00027428131 2.5386606e-05 0.00026092123 -455.65566 0 619000 -455.65566 -455.65566 3.560761e-06 5.6984007e-06 2.2851498e-06 2.6987326e-06 -455.65566 0 619080 -455.65566 -455.65566 3.6166684e-09 2.7517857e-09 -2.9852627e-10 8.3967457e-09 -455.65566 0 Loop time of 10.6466 on 1 procs for 1088 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.646899878 -455.655663589 -455.655663589 Force two-norm initial, final = 1.78372 1.22227e-11 Force max component initial, final = 1.63505 6.87382e-12 Final line search alpha, max atom move = 1 6.87382e-12 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8214 | 8.8214 | 8.8214 | 0.0 | 82.86 Neigh | 0.40448 | 0.40448 | 0.40448 | 0.0 | 3.80 Comm | 0.48824 | 0.48824 | 0.48824 | 0.0 | 4.59 Output | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.00 Modify | 0.0021303 | 0.0021303 | 0.0021303 | 0.0 | 0.02 Other | | 0.9299 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619080 -455.48174 -455.48174 434.1334 -493.04404 -63.00188 1858.4461 -455.48174 0 619100 -455.48775 -455.48775 -43.939497 -92.093475 68.727404 -108.45242 -455.48775 0 619200 -455.48864 -455.48864 0.39790783 3.6231971 -0.77117926 -1.6582943 -455.48864 0 619300 -455.48865 -455.48865 0.70131961 0.70233855 -1.0921863 2.4938066 -455.48865 0 619400 -455.48865 -455.48865 -0.2459238 0.80320572 -0.5951309 -0.94584623 -455.48865 0 619500 -455.48865 -455.48865 0.0033228785 -0.055050454 -0.0046244929 0.069643582 -455.48865 0 619556 -455.48865 -455.48865 3.5549171e-05 0.0001446439 -0.00010525254 6.7256154e-05 -455.48865 0 Loop time of 4.85588 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 = -455.481742231 -455.488654099 -455.488654099 Force two-norm initial, final = 1.64998 9.58204e-07 Force max component initial, final = 1.52216 2.1459e-07 Final line search alpha, max atom move = 1 2.1459e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1208 | 4.1208 | 4.1208 | 0.0 | 84.86 Neigh | 0.324 | 0.324 | 0.324 | 0.0 | 6.67 Comm | 0.14896 | 0.14896 | 0.14896 | 0.0 | 3.07 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.02 Other | | 0.261 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 76 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619556 -455.33682 -455.33682 389.2824 -493.61036 4.8761468 1656.5814 -455.33682 0 619600 -455.34198 -455.34198 6.9704084 72.079061 -69.545503 18.377667 -455.34198 0 619700 -455.34223 -455.34223 16.072272 13.658755 13.353156 21.204903 -455.34223 0 619800 -455.34223 -455.34223 -2.9195367 -6.4136932 0.16383891 -2.5087557 -455.34223 0 619900 -455.34223 -455.34223 -0.41822601 0.61362852 -0.78339246 -1.0849141 -455.34223 0 620000 -455.34223 -455.34223 -0.020061084 -0.016232458 -0.15897971 0.11502891 -455.34223 0 620100 -455.34223 -455.34223 0.017947255 0.016392618 0.031846651 0.0056024953 -455.34223 0 620200 -455.34223 -455.34223 -0.011984376 -0.017778697 -0.011114786 -0.007059645 -455.34223 0 620300 -455.34223 -455.34223 6.3234061e-05 6.4229304e-05 6.2234982e-05 6.3237896e-05 -455.34223 0 620400 -455.34223 -455.34223 4.3014683e-08 -4.4574551e-08 2.6000998e-08 1.476176e-07 -455.34223 0 620440 -455.34223 -455.34223 2.8402327e-08 2.0499597e-08 3.0163724e-08 3.4543659e-08 -455.34223 0 Loop time of 8.66382 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 = -455.336819281 -455.342232386 -455.342232386 Force two-norm initial, final = 1.48059 4.18952e-11 Force max component initial, final = 1.35723 2.82996e-11 Final line search alpha, max atom move = 1 2.82996e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2146 | 7.2146 | 7.2146 | 0.0 | 83.27 Neigh | 0.40375 | 0.40375 | 0.40375 | 0.0 | 4.66 Comm | 0.21108 | 0.21108 | 0.21108 | 0.0 | 2.44 Output | 0.037102 | 0.037102 | 0.037102 | 0.0 | 0.43 Modify | 0.0016778 | 0.0016778 | 0.0016778 | 0.0 | 0.02 Other | | 0.7956 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24972 ave 24972 max 24972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24972 Ave neighs/atom = 215.276 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620440 -455.21625 -455.21625 272.51649 -528.39388 -33.096364 1379.0397 -455.21625 0 620500 -455.2199 -455.2199 -4.4851308 -4.7228861 -9.8012764 1.0687701 -455.2199 0 620600 -455.21996 -455.21996 0.57056449 0.56361972 0.66423209 0.48384165 -455.21996 0 620700 -455.21996 -455.21996 -0.093183192 -0.15146474 -0.088969128 -0.039115713 -455.21996 0 620754 -455.21996 -455.21996 0.04943358 0.065708186 0.06102536 0.021567195 -455.21996 0 Loop time of 3.22764 on 1 procs for 314 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 = -455.216252843 -455.219958046 -455.219958046 Force two-norm initial, final = 1.26188 9.65756e-05 Force max component initial, final = 1.13017 5.38693e-05 Final line search alpha, max atom move = 1 5.38693e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6827 | 2.6827 | 2.6827 | 0.0 | 83.12 Neigh | 0.17796 | 0.17796 | 0.17796 | 0.0 | 5.51 Comm | 0.077435 | 0.077435 | 0.077435 | 0.0 | 2.40 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.021111 | 0.021111 | 0.021111 | 0.0 | 0.65 Other | | 0.2683 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620754 -455.12122 -455.12122 342.02392 -360.76365 130.55633 1256.2791 -455.12122 0 620800 -455.12389 -455.12389 25.235812 100.92143 19.682216 -44.896208 -455.12389 0 620900 -455.12399 -455.12399 0.071385325 6.3042201 -4.3556016 -1.7344625 -455.12399 0 621000 -455.124 -455.124 0.51950262 1.3257025 -1.1201499 1.3529553 -455.124 0 621100 -455.124 -455.124 -0.036417193 0.082484697 0.12656978 -0.31830605 -455.124 0 621200 -455.124 -455.124 -0.0091710385 -0.010646022 -0.010390013 -0.0064770806 -455.124 0 621300 -455.124 -455.124 -0.0032044345 -0.010406391 -0.0095851501 0.010378238 -455.124 0 621400 -455.124 -455.124 -0.00055875695 -0.00041194976 -0.0012232185 -4.1102572e-05 -455.124 0 621500 -455.124 -455.124 1.5573461e-05 1.5707918e-05 1.7148123e-05 1.3864343e-05 -455.124 0 621600 -455.124 -455.124 -1.0040503e-08 -8.5597624e-10 -2.4142356e-08 -5.1231767e-09 -455.124 0 621624 -455.124 -455.124 3.4613038e-09 -5.4744912e-09 8.2985819e-09 7.5598207e-09 -455.124 0 Loop time of 8.50881 on 1 procs for 870 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.121222207 -455.123998844 -455.123998844 Force two-norm initial, final = 1.11506 1.19773e-11 Force max component initial, final = 1.02977 6.80351e-12 Final line search alpha, max atom move = 1 6.80351e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0176 | 7.0176 | 7.0176 | 0.0 | 82.47 Neigh | 0.35413 | 0.35413 | 0.35413 | 0.0 | 4.16 Comm | 0.27541 | 0.27541 | 0.27541 | 0.0 | 3.24 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.042558 | 0.042558 | 0.042558 | 0.0 | 0.50 Other | | 0.8187 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24951 ave 24951 max 24951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24951 Ave neighs/atom = 215.095 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621624 -455.05584 -455.05584 338.43813 -234.77752 137.17348 1112.9184 -455.05584 0 621700 -455.05757 -455.05757 8.622657 5.0022433 17.716379 3.1493485 -455.05757 0 621800 -455.05761 -455.05761 -0.92818113 -2.1119507 -7.3465935 6.6740008 -455.05761 0 621900 -455.05761 -455.05761 0.0547914 0.039077735 0.027388995 0.097907469 -455.05761 0 622000 -455.05761 -455.05761 0.076281315 0.1320826 0.022140784 0.074620564 -455.05761 0 622100 -455.05761 -455.05761 1.1054216e-06 9.6095487e-07 -1.790296e-06 4.1456058e-06 -455.05761 0 622200 -455.05761 -455.05761 1.5953881e-08 -2.8344866e-09 7.5087004e-08 -2.4390874e-08 -455.05761 0 622300 -455.05761 -455.05761 4.1844386e-09 4.206503e-08 -8.7760171e-09 -2.0735697e-08 -455.05761 0 622351 -455.05761 -455.05761 -8.3538414e-09 -1.6341736e-08 -3.0772193e-09 -5.6425688e-09 -455.05761 0 Loop time of 7.0685 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.05583919 -455.05761488 -455.05761488 Force two-norm initial, final = 0.963886 1.99693e-11 Force max component initial, final = 0.912494 1.34032e-11 Final line search alpha, max atom move = 1 1.34032e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9531 | 5.9531 | 5.9531 | 0.0 | 84.22 Neigh | 0.29132 | 0.29132 | 0.29132 | 0.0 | 4.12 Comm | 0.23794 | 0.23794 | 0.23794 | 0.0 | 3.37 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.021876 | 0.021876 | 0.021876 | 0.0 | 0.31 Other | | 0.5641 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622351 -455.0205 -455.0205 80.93195 -162.12944 -15.972262 420.89755 -455.0205 0 622400 -455.02099 -455.02099 4.2697239 3.0111356 -1.9274181 11.725454 -455.02099 0 622500 -455.02102 -455.02102 -0.10810701 11.586665 -6.1292782 -5.7817077 -455.02102 0 622600 -455.02102 -455.02102 -0.90238067 -1.3902627 -0.52552638 -0.79135296 -455.02102 0 622700 -455.02102 -455.02102 -0.12615709 -0.32370596 -0.041786083 -0.012979221 -455.02102 0 622800 -455.02102 -455.02102 -0.018037861 -0.031492611 -0.0083652735 -0.014255699 -455.02102 0 Loop time of 4.48263 on 1 procs for 449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.020501839 -455.021022256 -455.021022256 Force two-norm initial, final = 0.386226 2.92268e-05 Force max component initial, final = 0.345183 2.58313e-05 Final line search alpha, max atom move = 1 2.58313e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7399 | 3.7399 | 3.7399 | 0.0 | 83.43 Neigh | 0.20439 | 0.20439 | 0.20439 | 0.0 | 4.56 Comm | 0.14574 | 0.14574 | 0.14574 | 0.0 | 3.25 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.02 Other | | 0.3916 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622800 -455.01332 -455.01332 16.818644 -26.975614 -10.634091 88.065637 -455.01332 0 622900 -455.01335 -455.01335 -0.71542133 -1.4948718 -1.8752962 1.2239039 -455.01335 0 623000 -455.01335 -455.01335 -0.41382143 -0.38781826 0.86405567 -1.7177017 -455.01335 0 623100 -455.01335 -455.01335 -0.1152603 -0.32225776 -0.15174359 0.12822044 -455.01335 0 623200 -455.01335 -455.01335 -0.018224535 0.32922719 -0.16779758 -0.21610322 -455.01335 0 623300 -455.01335 -455.01335 -0.0051605924 0.0067548426 -0.027613744 0.0053771238 -455.01335 0 623400 -455.01335 -455.01335 -1.4626639e-05 4.3388032e-05 -1.6048381e-05 -7.1219566e-05 -455.01335 0 623407 -455.01335 -455.01335 4.1298313e-05 0.00034758147 6.6536565e-05 -0.00029022309 -455.01335 0 Loop time of 5.75464 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 = -455.013315684 -455.013347116 -455.013347116 Force two-norm initial, final = 0.0827123 3.79123e-07 Force max component initial, final = 0.0722311 2.85091e-07 Final line search alpha, max atom move = 1 2.85091e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9317 | 4.9317 | 4.9317 | 0.0 | 85.70 Neigh | 0.030314 | 0.030314 | 0.030314 | 0.0 | 0.53 Comm | 0.24497 | 0.24497 | 0.24497 | 0.0 | 4.26 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.037875 | 0.037875 | 0.037875 | 0.0 | 0.66 Other | | 0.5096 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24983 ave 24983 max 24983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24983 Ave neighs/atom = 215.371 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623407 -455.03442 -455.03442 -45.961043 106.75119 -5.5717452 -239.06257 -455.03442 0 623500 -455.03455 -455.03455 -5.2507028 -4.2318468 3.8744126 -15.394674 -455.03455 0 623600 -455.03455 -455.03455 1.872075 0.1237737 3.9961828 1.4962685 -455.03455 0 623700 -455.03455 -455.03455 -1.462235 -3.5642705 1.1778808 -2.0003154 -455.03455 0 623800 -455.03455 -455.03455 -0.14329489 -0.0963992 -0.15534118 -0.1781443 -455.03455 0 623900 -455.03455 -455.03455 -0.0015945279 -0.0042842985 0.0023461911 -0.0028454762 -455.03455 0 624000 -455.03455 -455.03455 -0.00010237558 -0.00013537107 -9.3907141e-05 -7.7848518e-05 -455.03455 0 624072 -455.03455 -455.03455 -1.2298843e-05 -7.3788482e-06 -4.3388301e-05 1.3870621e-05 -455.03455 0 Loop time of 6.36332 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.034420852 -455.034550835 -455.034550835 Force two-norm initial, final = 0.224477 3.81238e-08 Force max component initial, final = 0.196081 3.55866e-08 Final line search alpha, max atom move = 1 3.55866e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4028 | 5.4028 | 5.4028 | 0.0 | 84.91 Neigh | 0.086404 | 0.086404 | 0.086404 | 0.0 | 1.36 Comm | 0.17143 | 0.17143 | 0.17143 | 0.0 | 2.69 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0013108 | 0.0013108 | 0.0013108 | 0.0 | 0.02 Other | | 0.7011 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624072 -455.08362 -455.08362 -106.91952 235.66161 0.30154115 -556.7217 -455.08362 0 624100 -455.0842 -455.0842 6.4656252 0.72359667 0.33838706 18.334892 -455.0842 0 624200 -455.08426 -455.08426 0.039263464 0.016981743 0.61114718 -0.51033853 -455.08426 0 624300 -455.08426 -455.08426 1.3255713 1.8810767 0.21851035 1.877127 -455.08426 0 624400 -455.08426 -455.08426 0.0026091384 0.0040093916 -0.52086846 0.52468649 -455.08426 0 624500 -455.08426 -455.08426 -0.0051566091 -0.012535536 0.0029080564 -0.0058423472 -455.08426 0 624600 -455.08426 -455.08426 -1.2433145e-05 -1.3650683e-05 -1.2816766e-05 -1.0831986e-05 -455.08426 0 624609 -455.08426 -455.08426 9.1979881e-06 8.2012992e-06 2.8748045e-06 1.6517861e-05 -455.08426 0 Loop time of 5.23421 on 1 procs for 537 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.083622074 -455.084263607 -455.084263607 Force two-norm initial, final = 0.51641 2.18368e-08 Force max component initial, final = 0.45661 1.35481e-08 Final line search alpha, max atom move = 1 1.35481e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3783 | 4.3783 | 4.3783 | 0.0 | 83.65 Neigh | 0.26893 | 0.26893 | 0.26893 | 0.0 | 5.14 Comm | 0.1658 | 0.1658 | 0.1658 | 0.0 | 3.17 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.02 Other | | 0.4199 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24983 ave 24983 max 24983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24983 Ave neighs/atom = 215.371 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624609 -455.16007 -455.16007 -227.71627 254.80064 4.3299402 -942.27938 -455.16007 0 624700 -455.16193 -455.16193 4.7600351 -18.120315 23.436625 8.9637956 -455.16193 0 624800 -455.16197 -455.16197 0.70486623 -4.2180356 5.5549857 0.77764857 -455.16197 0 624900 -455.16197 -455.16197 0.85019238 2.4020937 0.57155621 -0.4230728 -455.16197 0 625000 -455.16197 -455.16197 3.1610915 2.9205459 5.3265106 1.2362179 -455.16197 0 625100 -455.16197 -455.16197 -0.18082587 -0.37718587 -0.040827473 -0.12446427 -455.16197 0 625200 -455.16197 -455.16197 -0.01698499 -0.15439534 -0.028550332 0.13199071 -455.16197 0 625300 -455.16197 -455.16197 0.032964999 0.008943602 0.031514809 0.058436586 -455.16197 0 625400 -455.16197 -455.16197 -6.3804169e-06 5.9728685e-06 8.7579408e-06 -3.387206e-05 -455.16197 0 625500 -455.16197 -455.16197 1.4473309e-07 3.8455559e-07 3.9390562e-07 -3.4426193e-07 -455.16197 0 625510 -455.16197 -455.16197 -1.5274855e-09 4.5522312e-08 -1.3804446e-07 8.7939688e-08 -455.16197 0 Loop time of 8.78195 on 1 procs for 901 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.160074417 -455.161968103 -455.161968103 Force two-norm initial, final = 0.832291 1.61782e-10 Force max component initial, final = 0.772769 1.13191e-10 Final line search alpha, max atom move = 1 1.13191e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2232 | 7.2232 | 7.2232 | 0.0 | 82.25 Neigh | 0.41636 | 0.41636 | 0.41636 | 0.0 | 4.74 Comm | 0.35423 | 0.35423 | 0.35423 | 0.0 | 4.03 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.00 Modify | 0.0017586 | 0.0017586 | 0.0017586 | 0.0 | 0.02 Other | | 0.7861 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24984 ave 24984 max 24984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24984 Ave neighs/atom = 215.379 Neighbor list builds = 74 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625510 -455.26527 -455.26527 -256.99771 455.70936 18.595196 -1245.2977 -455.26527 0 625600 -455.26837 -455.26837 30.388166 44.220412 29.633925 17.310162 -455.26837 0 625700 -455.26844 -455.26844 -2.9440545 -3.086039 -6.467294 0.72116947 -455.26844 0 625800 -455.26845 -455.26845 0.3442104 0.64740633 -0.2511502 0.63637507 -455.26845 0 625900 -455.26845 -455.26845 0.045861071 0.23997436 -0.10867947 0.006288323 -455.26845 0 626000 -455.26845 -455.26845 -0.00049836908 -0.00067516423 -0.0019434206 0.0011234776 -455.26845 0 626100 -455.26845 -455.26845 -4.0793541e-06 -4.0550037e-05 -2.8024662e-05 5.6336636e-05 -455.26845 0 626139 -455.26845 -455.26845 1.186535e-05 5.950584e-06 1.2181087e-05 1.7464377e-05 -455.26845 0 Loop time of 6.3567 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 = -455.265273114 -455.268446695 -455.268446695 Force two-norm initial, final = 1.12698 1.86364e-08 Force max component initial, final = 1.02106 1.43207e-08 Final line search alpha, max atom move = 1 1.43207e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1319 | 5.1319 | 5.1319 | 0.0 | 80.73 Neigh | 0.46852 | 0.46852 | 0.46852 | 0.0 | 7.37 Comm | 0.27569 | 0.27569 | 0.27569 | 0.0 | 4.34 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0012121 | 0.0012121 | 0.0012121 | 0.0 | 0.02 Other | | 0.4791 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626139 -455.398 -455.398 -409.51415 410.06763 -28.579367 -1610.0307 -455.398 0 626200 -455.40256 -455.40256 12.614928 -53.135946 71.104325 19.876407 -455.40256 0 626300 -455.4028 -455.4028 -0.6536146 -2.1817159 0.92134339 -0.70047126 -455.4028 0 626400 -455.40281 -455.40281 -0.32645286 -1.9120593 0.82179652 0.11090418 -455.40281 0 626500 -455.40281 -455.40281 0.39931288 0.45169099 0.63643285 0.10981481 -455.40281 0 626600 -455.40281 -455.40281 -0.23065016 -0.16931827 -0.26218048 -0.26045173 -455.40281 0 626700 -455.40281 -455.40281 -0.025787044 0.14289497 0.10231492 -0.32257102 -455.40281 0 626800 -455.40281 -455.40281 0.013211934 0.019393433 0.030227667 -0.0099852984 -455.40281 0 626900 -455.40281 -455.40281 0.016056992 0.0040069524 0.013721663 0.03044236 -455.40281 0 627000 -455.40281 -455.40281 -2.2888037e-06 7.2148172e-05 -3.3811173e-05 -4.520341e-05 -455.40281 0 627100 -455.40281 -455.40281 8.8011677e-08 3.0448512e-06 -4.9511342e-06 2.1703181e-06 -455.40281 0 627200 -455.40281 -455.40281 5.0660867e-09 -1.7897819e-08 3.3422572e-08 -3.2649258e-10 -455.40281 0 627202 -455.40281 -455.40281 8.5923004e-08 -6.528863e-09 4.4148028e-08 2.2014985e-07 -455.40281 0 Loop time of 10.468 on 1 procs for 1063 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 = -455.397998497 -455.402806008 -455.402806008 Force two-norm initial, final = 1.41235 1.86602e-10 Force max component initial, final = 1.31976 1.80472e-10 Final line search alpha, max atom move = 1 1.80472e-10 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1594 | 9.1594 | 9.1594 | 0.0 | 87.50 Neigh | 0.44037 | 0.44037 | 0.44037 | 0.0 | 4.21 Comm | 0.21364 | 0.21364 | 0.21364 | 0.0 | 2.04 Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.00 Modify | 0.022601 | 0.022601 | 0.022601 | 0.0 | 0.22 Other | | 0.6316 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 94 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627202 -455.55635 -455.55635 -494.26996 297.04875 -18.222978 -1761.6356 -455.55635 0 627300 -455.56248 -455.56248 -62.56397 -72.775934 -122.7838 7.8678233 -455.56248 0 627400 -455.56262 -455.56262 5.3016957 3.6859677 4.4683214 7.7507981 -455.56262 0 627500 -455.56262 -455.56262 -0.19677804 -0.15825817 0.43090741 -0.86298335 -455.56262 0 627600 -455.56262 -455.56262 -0.81712439 0.29840814 -1.4919573 -1.257824 -455.56262 0 627700 -455.56262 -455.56262 -0.068721807 -0.063682307 -0.10831315 -0.034169958 -455.56262 0 627800 -455.56262 -455.56262 -0.00047535607 0.00078862299 -0.00026497907 -0.0019497121 -455.56262 0 627856 -455.56262 -455.56262 -0.00016934023 -0.00011290108 -0.00028122158 -0.00011389804 -455.56262 0 Loop time of 6.74987 on 1 procs for 654 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 = -455.556345399 -455.562619062 -455.562619062 Force two-norm initial, final = 1.52788 4.49106e-07 Force max component initial, final = 1.4436 2.30386e-07 Final line search alpha, max atom move = 1 2.30386e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.056 | 5.056 | 5.056 | 0.0 | 74.90 Neigh | 0.50972 | 0.50972 | 0.50972 | 0.0 | 7.55 Comm | 0.44618 | 0.44618 | 0.44618 | 0.0 | 6.61 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0012834 | 0.0012834 | 0.0012834 | 0.0 | 0.02 Other | | 0.7365 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 112 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627856 -455.73439 -455.73439 -406.21259 530.66148 67.651757 -1816.951 -455.73439 0 627900 -455.74102 -455.74102 96.702034 76.839409 84.512361 128.75433 -455.74102 0 628000 -455.74153 -455.74153 21.583828 22.007072 18.872329 23.872081 -455.74153 0 628100 -455.74154 -455.74154 -4.1837892 -0.75050356 -6.1846043 -5.6162597 -455.74154 0 628200 -455.74155 -455.74155 -1.1008723 -0.76811207 -1.996178 -0.53832682 -455.74155 0 628300 -455.74155 -455.74155 0.53729006 0.4293466 0.88611942 0.29640415 -455.74155 0 628400 -455.74155 -455.74155 -0.044423498 -0.24106718 0.11326712 -0.0054704335 -455.74155 0 628452 -455.74155 -455.74155 -0.0041069916 -0.05264744 -0.039900684 0.080227149 -455.74155 0 Loop time of 6.4283 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 = -455.734386232 -455.741546569 -455.741546569 Force two-norm initial, final = 1.62144 8.68957e-05 Force max component initial, final = 1.48842 6.57296e-05 Final line search alpha, max atom move = 1 6.57296e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0572 | 5.0572 | 5.0572 | 0.0 | 78.67 Neigh | 0.71751 | 0.71751 | 0.71751 | 0.0 | 11.16 Comm | 0.24962 | 0.24962 | 0.24962 | 0.0 | 3.88 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 0.02 Other | | 0.4025 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 150 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628452 -455.92437 -455.92437 -458.83397 508.14709 24.762327 -1909.4113 -455.92437 0 628500 -455.93205 -455.93205 19.823215 43.140293 -3.4433614 19.772715 -455.93205 0 628600 -455.93251 -455.93251 0.81552912 1.2177708 0.53521098 0.69360562 -455.93251 0 628700 -455.93251 -455.93251 1.7527055 1.5431875 -0.40820835 4.1231373 -455.93251 0 628800 -455.93251 -455.93251 -0.73116766 -3.3566904 2.3010433 -1.1378558 -455.93251 0 628900 -455.93251 -455.93251 -0.37783776 -0.34371964 -0.48272036 -0.30707328 -455.93251 0 629000 -455.93251 -455.93251 0.026340209 0.030076565 0.028695216 0.020248845 -455.93251 0 629100 -455.93251 -455.93251 -0.0024251798 -0.0023355297 -0.0027613725 -0.0021786372 -455.93251 0 629200 -455.93251 -455.93251 1.2046138e-07 4.3115781e-05 6.4366991e-06 -4.9191096e-05 -455.93251 0 629266 -455.93251 -455.93251 1.0143925e-08 9.1517471e-09 1.3028993e-08 8.2510336e-09 -455.93251 0 Loop time of 8.10009 on 1 procs for 814 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.924372245 -455.932510187 -455.932510187 Force two-norm initial, final = 1.69374 2.09305e-11 Force max component initial, final = 1.56369 1.06673e-11 Final line search alpha, max atom move = 1 1.06673e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4912 | 6.4912 | 6.4912 | 0.0 | 80.14 Neigh | 0.33987 | 0.33987 | 0.33987 | 0.0 | 4.20 Comm | 0.28873 | 0.28873 | 0.28873 | 0.0 | 3.56 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.00 Modify | 0.0016077 | 0.0016077 | 0.0016077 | 0.0 | 0.02 Other | | 0.9783 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629266 -456.11769 -456.11769 -427.94779 535.98165 75.445725 -1895.2707 -456.11769 0 629300 -456.12509 -456.12509 -9.149211 256.78097 -217.53236 -66.696241 -456.12509 0 629400 -456.12594 -456.12594 -5.0774047 -10.222343 -7.896576 2.8867053 -456.12594 0 629500 -456.12595 -456.12595 -0.015551802 -0.59828462 2.2034895 -1.6518603 -456.12595 0 629600 -456.12595 -456.12595 1.8171699 1.1443806 1.30558 3.0015492 -456.12595 0 629700 -456.12595 -456.12595 -0.57945139 -0.84431806 -0.41633889 -0.47769723 -456.12595 0 629800 -456.12595 -456.12595 -0.010308649 -0.023542762 -0.0068158301 -0.00056735496 -456.12595 0 629900 -456.12595 -456.12595 -4.3686239e-06 1.0808248e-05 -3.7630475e-06 -2.0151072e-05 -456.12595 0 629906 -456.12595 -456.12595 -0.00012428131 5.1463779e-06 -0.00016950419 -0.00020848611 -456.12595 0 Loop time of 6.59899 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 = -456.117686198 -456.12595253 -456.12595253 Force two-norm initial, final = 1.68992 2.20754e-07 Force max component initial, final = 1.55161 1.70713e-07 Final line search alpha, max atom move = 1 1.70713e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3977 | 5.3977 | 5.3977 | 0.0 | 81.80 Neigh | 0.48987 | 0.48987 | 0.48987 | 0.0 | 7.42 Comm | 0.27778 | 0.27778 | 0.27778 | 0.0 | 4.21 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.021656 | 0.021656 | 0.021656 | 0.0 | 0.33 Other | | 0.4117 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629906 -456.30338 -456.30338 -375.03325 442.92351 215.12845 -1783.1517 -456.30338 0 630000 -456.31085 -456.31085 7.9798663 22.692621 -2.4813176 3.7282954 -456.31085 0 630100 -456.3109 -456.3109 0.11686848 0.91777755 1.6681633 -2.2353354 -456.3109 0 630200 -456.3109 -456.3109 -2.2358623 -2.9214217 -0.66243051 -3.1237346 -456.3109 0 630300 -456.3109 -456.3109 -0.008278165 -0.17019669 0.13064353 0.014718666 -456.3109 0 630339 -456.3109 -456.3109 0.019584199 0.06280254 -0.015298546 0.011248603 -456.3109 0 Loop time of 4.60076 on 1 procs for 433 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 = -456.303378535 -456.310903305 -456.310903305 Force two-norm initial, final = 1.58763 5.57046e-05 Force max component initial, final = 1.45939 5.13754e-05 Final line search alpha, max atom move = 1 5.13754e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.561 | 3.561 | 3.561 | 0.0 | 77.40 Neigh | 0.3966 | 0.3966 | 0.3966 | 0.0 | 8.62 Comm | 0.19666 | 0.19666 | 0.19666 | 0.0 | 4.27 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.02 Other | | 0.4454 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25083 ave 25083 max 25083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25083 Ave neighs/atom = 216.233 Neighbor list builds = 99 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630339 -456.46966 -456.46966 -331.23821 297.73216 286.23068 -1577.6775 -456.46966 0 630400 -456.47551 -456.47551 -0.11043678 -8.4531601 5.6355162 2.4863336 -456.47551 0 630500 -456.4757 -456.4757 17.718335 17.546376 22.061692 13.546936 -456.4757 0 630600 -456.47571 -456.47571 1.7166508 0.2900795 2.5498756 2.3099974 -456.47571 0 630700 -456.47571 -456.47571 0.022376217 0.34770191 0.18295499 -0.46352825 -456.47571 0 630771 -456.47571 -456.47571 -0.0028462676 -0.026376441 0.00015711808 0.01768052 -456.47571 0 Loop time of 4.57557 on 1 procs for 432 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 = -456.469658977 -456.475706792 -456.475706792 Force two-norm initial, final = 1.40134 4.36016e-05 Force max component initial, final = 1.29089 2.15736e-05 Final line search alpha, max atom move = 1 2.15736e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6797 | 3.6797 | 3.6797 | 0.0 | 80.42 Neigh | 0.47271 | 0.47271 | 0.47271 | 0.0 | 10.33 Comm | 0.15593 | 0.15593 | 0.15593 | 0.0 | 3.41 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.02 Other | | 0.2662 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25085 ave 25085 max 25085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25085 Ave neighs/atom = 216.25 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630771 -456.60558 -456.60558 -173.425 275.38954 393.29252 -1188.9571 -456.60558 0 630800 -456.60909 -456.60909 -71.317128 29.888218 -29.344941 -214.49466 -456.60909 0 630900 -456.60936 -456.60936 -3.1222942 10.770536 -1.3179261 -18.819493 -456.60936 0 631000 -456.60936 -456.60936 1.1492951 2.4692903 0.003186097 0.9754089 -456.60936 0 631100 -456.60936 -456.60936 0.20238237 0.23119533 0.1683231 0.20762868 -456.60936 0 631200 -456.60936 -456.60936 -1.0120896 -1.0904301 -0.2489276 -1.6969112 -456.60936 0 631300 -456.60936 -456.60936 0.036800428 0.079337907 -0.047757023 0.078820401 -456.60936 0 631400 -456.60936 -456.60936 -0.0019717327 -0.00070790126 -0.0027615037 -0.0024457931 -456.60936 0 631500 -456.60936 -456.60936 -0.00040237472 -0.0003996835 -0.00040616785 -0.00040127281 -456.60936 0 631600 -456.60936 -456.60936 -6.0443298e-08 -2.6501513e-07 -2.7234321e-07 3.5602845e-07 -456.60936 0 631686 -456.60936 -456.60936 -1.2552767e-09 1.3177641e-08 1.5138384e-08 -3.2081855e-08 -456.60936 0 Loop time of 8.99408 on 1 procs for 915 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.605582076 -456.609361113 -456.609361113 Force two-norm initial, final = 1.10355 3.16823e-11 Force max component initial, final = 0.972621 2.62502e-11 Final line search alpha, max atom move = 1 2.62502e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4927 | 7.4927 | 7.4927 | 0.0 | 83.31 Neigh | 0.3926 | 0.3926 | 0.3926 | 0.0 | 4.37 Comm | 0.29008 | 0.29008 | 0.29008 | 0.0 | 3.23 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.00 Modify | 0.038512 | 0.038512 | 0.038512 | 0.0 | 0.43 Other | | 0.7799 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631686 -456.70274 -456.70274 -161.75344 38.18029 366.80422 -890.24485 -456.70274 0 631700 -456.70426 -456.70426 94.89799 39.147815 70.157971 175.38818 -456.70426 0 631800 -456.70473 -456.70473 -14.485167 6.3209429 -35.692238 -14.084207 -456.70473 0 631900 -456.70474 -456.70474 -0.73775061 -4.7931922 2.0279332 0.55200719 -456.70474 0 632000 -456.70474 -456.70474 -0.49797226 -1.7824984 0.69260121 -0.4040196 -456.70474 0 632100 -456.70474 -456.70474 -0.1627914 -0.17503021 0.10282709 -0.41617109 -456.70474 0 632200 -456.70474 -456.70474 -0.0064265993 -0.0064939067 -0.008991628 -0.0037942631 -456.70474 0 632300 -456.70474 -456.70474 -0.00043439576 -0.00029530775 -0.00087034048 -0.00013753904 -456.70474 0 632307 -456.70474 -456.70474 0.0010146457 0.0012047776 1.5901613e-05 0.0018232579 -456.70474 0 Loop time of 6.15175 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 = -456.702741782 -456.704737061 -456.704737061 Force two-norm initial, final = 0.825534 1.7996e-06 Force max component initial, final = 0.728177 1.49156e-06 Final line search alpha, max atom move = 1 1.49156e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0393 | 5.0393 | 5.0393 | 0.0 | 81.92 Neigh | 0.34309 | 0.34309 | 0.34309 | 0.0 | 5.58 Comm | 0.19584 | 0.19584 | 0.19584 | 0.0 | 3.18 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.017604 | 0.017604 | 0.017604 | 0.0 | 0.29 Other | | 0.5556 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632307 -456.75525 -456.75525 -105.60342 -244.17905 408.51858 -481.14978 -456.75525 0 632400 -456.75594 -456.75594 -1.403837 -15.334316 -1.8641412 12.986946 -456.75594 0 632500 -456.75596 -456.75596 -9.9630372 2.0904769 -7.6098813 -24.369707 -456.75596 0 632600 -456.75596 -456.75596 0.15023445 1.0192016 0.1814259 -0.74992412 -456.75596 0 632700 -456.75596 -456.75596 0.30319273 0.96780854 0.27939848 -0.33762882 -456.75596 0 632800 -456.75596 -456.75596 0.0023666088 0.0017052548 0.0020384847 0.0033560867 -456.75596 0 632900 -456.75596 -456.75596 0.00012789516 4.6913142e-06 0.00038877093 -9.7767512e-06 -456.75596 0 633000 -456.75596 -456.75596 2.9778697e-06 4.0895301e-06 2.162556e-06 2.6815229e-06 -456.75596 0 633100 -456.75596 -456.75596 -1.5773195e-07 -1.5558924e-07 -2.1746245e-07 -1.0014416e-07 -456.75596 0 633176 -456.75596 -456.75596 -3.6500279e-09 -7.3704932e-09 -9.5467485e-10 -2.6249157e-09 -456.75596 0 Loop time of 8.61063 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 = -456.755250198 -456.755963266 -456.755963266 Force two-norm initial, final = 0.57067 7.12301e-12 Force max component initial, final = 0.393518 6.02826e-12 Final line search alpha, max atom move = 1 6.02826e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.913 | 6.913 | 6.913 | 0.0 | 80.28 Neigh | 0.36491 | 0.36491 | 0.36491 | 0.0 | 4.24 Comm | 0.39779 | 0.39779 | 0.39779 | 0.0 | 4.62 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.0016594 | 0.0016594 | 0.0016594 | 0.0 | 0.02 Other | | 0.9329 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633176 -456.76226 -456.76226 -14.814612 -473.19585 430.67804 -1.9260262 -456.76226 0 633200 -456.76235 -456.76235 -0.77378056 -0.36218784 -1.1642423 -0.79491151 -456.76235 0 633300 -456.76235 -456.76235 0.55486435 -0.4333904 0.84614453 1.2518389 -456.76235 0 633392 -456.76235 -456.76235 0.0053135696 0.0095830303 0.0010969563 0.0052607224 -456.76235 0 Loop time of 2.07709 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 = -456.762262913 -456.762351777 -456.762351777 Force two-norm initial, final = 0.524169 1.33303e-05 Force max component initial, final = 0.386988 7.83866e-06 Final line search alpha, max atom move = 1 7.83866e-06 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7884 | 1.7884 | 1.7884 | 0.0 | 86.10 Neigh | 0.063856 | 0.063856 | 0.063856 | 0.0 | 3.07 Comm | 0.052705 | 0.052705 | 0.052705 | 0.0 | 2.54 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.00 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.02 Other | | 0.1716 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633392 -456.73124 -456.73124 27.544051 -679.27792 518.77835 243.13173 -456.73124 0 633400 -456.73152 -456.73152 73.659878 55.292958 109.68048 56.0062 -456.73152 0 633500 -456.73158 -456.73158 -4.2550311 -7.5406246 -2.4303945 -2.7940741 -456.73158 0 633600 -456.73158 -456.73158 -0.050079351 -0.11904398 0.26553961 -0.29673368 -456.73158 0 633700 -456.73158 -456.73158 -0.1525422 -0.15365502 -0.60704934 0.30307775 -456.73158 0 633800 -456.73158 -456.73158 -0.00074738247 0.0021913035 -0.0047800898 0.00034663893 -456.73158 0 633900 -456.73158 -456.73158 -0.00022366406 -0.00016742422 -0.00022278185 -0.00028078612 -456.73158 0 634000 -456.73158 -456.73158 -3.162893e-06 -4.3101565e-06 -1.5327197e-06 -3.6458027e-06 -456.73158 0 634100 -456.73158 -456.73158 2.6091531e-08 1.0162162e-08 4.3193928e-08 2.4918503e-08 -456.73158 0 634162 -456.73158 -456.73158 2.7639262e-09 -3.6687103e-09 9.5670526e-09 2.3934362e-09 -456.73158 0 Loop time of 7.35914 on 1 procs for 770 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.731238975 -456.731576733 -456.731576733 Force two-norm initial, final = 0.732133 1.17865e-11 Force max component initial, final = 0.555521 7.82238e-12 Final line search alpha, max atom move = 1 7.82238e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1969 | 6.1969 | 6.1969 | 0.0 | 84.21 Neigh | 0.050785 | 0.050785 | 0.050785 | 0.0 | 0.69 Comm | 0.31488 | 0.31488 | 0.31488 | 0.0 | 4.28 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.00 Modify | 0.017824 | 0.017824 | 0.017824 | 0.0 | 0.24 Other | | 0.7785 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634162 -456.67089 -456.67089 23.947919 -938.50934 493.99353 516.35956 -456.67089 0 634200 -456.67183 -456.67183 -51.752145 -120.60411 -75.204992 40.55267 -456.67183 0 634300 -456.67187 -456.67187 -0.39457858 7.0503678 -0.97475147 -7.2593521 -456.67187 0 634400 -456.67187 -456.67187 -1.5899303 -0.91707129 -0.74051685 -3.1122028 -456.67187 0 634500 -456.67187 -456.67187 -0.18052636 0.1911174 -0.60153483 -0.13116165 -456.67187 0 634600 -456.67187 -456.67187 0.093070326 0.3629918 -0.11958026 0.035799443 -456.67187 0 634700 -456.67187 -456.67187 0.057721936 -0.046351432 -0.006484559 0.2260018 -456.67187 0 634800 -456.67187 -456.67187 0.025269818 -0.011823083 0.028160547 0.05947199 -456.67187 0 634900 -456.67187 -456.67187 0.039175794 -0.02108302 0.10333313 0.035277267 -456.67187 0 635000 -456.67187 -456.67187 4.8110556e-05 4.7492519e-05 5.4923634e-05 4.1915516e-05 -456.67187 0 635018 -456.67187 -456.67187 1.1063249e-06 -5.6881518e-06 3.4373505e-06 5.5697759e-06 -456.67187 0 Loop time of 8.34338 on 1 procs for 856 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.670889876 -456.671868876 -456.671868876 Force two-norm initial, final = 0.978588 3.3389e-08 Force max component initial, final = 0.767537 7.00367e-09 Final line search alpha, max atom move = 1 7.00367e-09 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7142 | 6.7142 | 6.7142 | 0.0 | 80.47 Neigh | 0.24189 | 0.24189 | 0.24189 | 0.0 | 2.90 Comm | 0.44132 | 0.44132 | 0.44132 | 0.0 | 5.29 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0016901 | 0.0016901 | 0.0016901 | 0.0 | 0.02 Other | | 0.9439 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635018 -456.59011 -456.59011 164.87343 -853.54449 550.47906 797.68572 -456.59011 0 635100 -456.5918 -456.5918 -15.293715 -5.0112287 25.177406 -66.047322 -456.5918 0 635200 -456.59181 -456.59181 0.36609955 -4.0208609 2.3527261 2.7664335 -456.59181 0 635300 -456.59181 -456.59181 0.0059988821 -0.016426146 0.008049275 0.026373517 -456.59181 0 635400 -456.59181 -456.59181 0.0032062057 0.082560691 -0.067934219 -0.0050078554 -456.59181 0 635500 -456.59181 -456.59181 2.893438e-05 6.247292e-05 6.715003e-05 -4.281981e-05 -456.59181 0 635542 -456.59181 -456.59181 1.5423849e-05 1.0059773e-05 6.1363864e-06 3.0075387e-05 -456.59181 0 Loop time of 5.16157 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 = -456.590113837 -456.591807055 -456.591807055 Force two-norm initial, final = 1.07937 2.64857e-08 Force max component initial, final = 0.698062 2.4594e-08 Final line search alpha, max atom move = 1 2.4594e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2781 | 4.2781 | 4.2781 | 0.0 | 82.88 Neigh | 0.29832 | 0.29832 | 0.29832 | 0.0 | 5.78 Comm | 0.15284 | 0.15284 | 0.15284 | 0.0 | 2.96 Output | 0.020615 | 0.020615 | 0.020615 | 0.0 | 0.40 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.02 Other | | 0.4107 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635542 -456.50018 -456.50018 188.92137 -824.12057 504.19311 886.69157 -456.50018 0 635600 -456.50212 -456.50212 13.317715 -2.7109472 16.482197 26.181895 -456.50212 0 635700 -456.50215 -456.50215 8.7804212 10.229129 -2.3472662 18.459401 -456.50215 0 635800 -456.50215 -456.50215 -0.22474024 0.95127663 -1.9848467 0.35934936 -456.50215 0 635900 -456.50215 -456.50215 0.052893427 0.0027154905 0.011600765 0.14436403 -456.50215 0 636000 -456.50215 -456.50215 0.00079685222 -0.0023007412 0.0032467244 0.0014445735 -456.50215 0 636016 -456.50215 -456.50215 0.00073869562 -0.0015187993 0.00084740005 0.0028874861 -456.50215 0 Loop time of 4.81693 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 = -456.500180506 -456.502154743 -456.502154743 Force two-norm initial, final = 1.10002 2.8225e-06 Force max component initial, final = 0.725242 2.36145e-06 Final line search alpha, max atom move = 1 2.36145e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7919 | 3.7919 | 3.7919 | 0.0 | 78.72 Neigh | 0.33438 | 0.33438 | 0.33438 | 0.0 | 6.94 Comm | 0.27854 | 0.27854 | 0.27854 | 0.0 | 5.78 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.02 Other | | 0.411 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636016 -456.41144 -456.41144 221.67906 -661.66095 439.56461 887.13353 -456.41144 0 636100 -456.4133 -456.4133 13.323552 39.80862 -0.98736102 1.1493961 -456.4133 0 636200 -456.41332 -456.41332 -0.78489458 0.11287737 0.88731034 -3.3548714 -456.41332 0 636300 -456.41332 -456.41332 -1.2287272 -0.12409909 -1.4239692 -2.1381133 -456.41332 0 636400 -456.41332 -456.41332 0.29876734 0.078992686 0.016368053 0.80094127 -456.41332 0 636500 -456.41332 -456.41332 0.0045683161 -0.0045405176 -0.018846941 0.037092407 -456.41332 0 636587 -456.41332 -456.41332 -0.00053819322 -0.0020457889 0.00025943899 0.00017177028 -456.41332 0 Loop time of 5.68312 on 1 procs for 571 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 = -456.411440397 -456.413321954 -456.413321954 Force two-norm initial, final = 1.00364 2.14424e-06 Force max component initial, final = 0.725686 1.67412e-06 Final line search alpha, max atom move = 1 1.67412e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6613 | 4.6613 | 4.6613 | 0.0 | 82.02 Neigh | 0.33966 | 0.33966 | 0.33966 | 0.0 | 5.98 Comm | 0.29524 | 0.29524 | 0.29524 | 0.0 | 5.20 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.02 Other | | 0.3856 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636587 -456.33291 -456.33291 201.67324 -550.88913 361.27427 794.63459 -456.33291 0 636600 -456.33413 -456.33413 37.836012 30.948054 55.42158 27.1384 -456.33413 0 636700 -456.33438 -456.33438 3.3315274 2.0612855 4.2212657 3.7120311 -456.33438 0 636800 -456.33438 -456.33438 0.30749912 0.59937875 0.30565629 0.017462299 -456.33438 0 636900 -456.33438 -456.33438 -0.32233754 -0.41298652 -0.2561023 -0.29792378 -456.33438 0 637000 -456.33438 -456.33438 -0.25238878 -0.33717387 -0.20244233 -0.21755013 -456.33438 0 637100 -456.33438 -456.33438 -0.00025581031 0.00023101927 -0.00061791556 -0.00038053462 -456.33438 0 637200 -456.33438 -456.33438 -0.00016088145 0.00021263517 9.9362781e-06 -0.00070521578 -456.33438 0 637300 -456.33438 -456.33438 4.2712394e-08 6.8425503e-06 -3.0860921e-06 -3.628321e-06 -456.33438 0 637400 -456.33438 -456.33438 -1.2548094e-08 -9.6427403e-09 -3.4027041e-08 6.0255005e-09 -456.33438 0 637469 -456.33438 -456.33438 1.7890517e-09 -2.5932139e-09 2.6130751e-09 5.3472939e-09 -456.33438 0 Loop time of 8.61089 on 1 procs for 882 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.332911755 -456.334383135 -456.334383135 Force two-norm initial, final = 0.871251 5.78524e-12 Force max component initial, final = 0.650108 4.37442e-12 Final line search alpha, max atom move = 1 4.37442e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2704 | 7.2704 | 7.2704 | 0.0 | 84.43 Neigh | 0.30745 | 0.30745 | 0.30745 | 0.0 | 3.57 Comm | 0.35663 | 0.35663 | 0.35663 | 0.0 | 4.14 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.0016909 | 0.0016909 | 0.0016909 | 0.0 | 0.02 Other | | 0.6743 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637469 -456.26953 -456.26953 108.15189 -531.07817 234.70508 620.82876 -456.26953 0 637500 -456.27037 -456.27037 -19.242691 -17.812972 -16.738009 -23.177092 -456.27037 0 637600 -456.27042 -456.27042 0.49389377 -0.27279887 -5.0778944 6.8323746 -456.27042 0 637700 -456.27042 -456.27042 -0.2200854 1.4706244 -0.90782182 -1.2230588 -456.27042 0 637800 -456.27042 -456.27042 -0.0089728373 0.05463096 -0.024858312 -0.05669116 -456.27042 0 637900 -456.27042 -456.27042 0.0023206071 -0.00061375454 -0.0031114307 0.010687006 -456.27042 0 638000 -456.27042 -456.27042 3.4662156e-06 2.6966821e-06 4.2461033e-06 3.4558614e-06 -456.27042 0 638018 -456.27042 -456.27042 -1.4714056e-06 -1.576073e-06 -1.5592699e-06 -1.2788738e-06 -456.27042 0 Loop time of 5.3388 on 1 procs for 549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.269525376 -456.270418141 -456.270418141 Force two-norm initial, final = 0.714911 2.20949e-09 Force max component initial, final = 0.507976 1.2899e-09 Final line search alpha, max atom move = 1 1.2899e-09 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5115 | 4.5115 | 4.5115 | 0.0 | 84.50 Neigh | 0.16447 | 0.16447 | 0.16447 | 0.0 | 3.08 Comm | 0.14954 | 0.14954 | 0.14954 | 0.0 | 2.80 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.02 Other | | 0.512 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638018 -456.22625 -456.22625 -29.515525 -377.07148 131.67761 156.8473 -456.22625 0 638100 -456.22656 -456.22656 -8.5799317 -20.883045 3.4178401 -8.2745903 -456.22656 0 638200 -456.22657 -456.22657 1.1322687 2.9020613 0.10395222 0.39079265 -456.22657 0 638300 -456.22657 -456.22657 1.2566373 0.6140021 2.3923466 0.76356311 -456.22657 0 638400 -456.22657 -456.22657 0.12974845 0.0016055703 0.27384039 0.11379939 -456.22657 0 638500 -456.22657 -456.22657 0.015731735 0.032393155 0.021134215 -0.0063321653 -456.22657 0 638600 -456.22657 -456.22657 0.0013451004 0.0042580327 0.0014143142 -0.0016370456 -456.22657 0 638700 -456.22657 -456.22657 4.5858654e-05 0.00014505172 -8.9057556e-05 8.1581802e-05 -456.22657 0 638800 -456.22657 -456.22657 1.7056016e-09 -2.3852784e-07 3.4068394e-07 -9.7039286e-08 -456.22657 0 638876 -456.22657 -456.22657 -1.3944811e-08 -2.5742687e-08 2.0450654e-08 -3.65424e-08 -456.22657 0 Loop time of 8.29916 on 1 procs for 858 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.226245789 -456.226573462 -456.226573462 Force two-norm initial, final = 0.366324 4.04478e-11 Force max component initial, final = 0.30855 2.99004e-11 Final line search alpha, max atom move = 1 2.99004e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0407 | 7.0407 | 7.0407 | 0.0 | 84.84 Neigh | 0.19642 | 0.19642 | 0.19642 | 0.0 | 2.37 Comm | 0.13768 | 0.13768 | 0.13768 | 0.0 | 1.66 Output | 0.020683 | 0.020683 | 0.020683 | 0.0 | 0.25 Modify | 0.0017047 | 0.0017047 | 0.0017047 | 0.0 | 0.02 Other | | 0.9019 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638876 -456.20462 -456.20462 51.205411 -130.5535 80.596736 203.57299 -456.20462 0 638900 -456.20471 -456.20471 -5.93294 -1.7615652 -12.952814 -3.084441 -456.20471 0 639000 -456.20472 -456.20472 -4.315112 -0.23144773 -3.9580882 -8.7558001 -456.20472 0 639100 -456.20472 -456.20472 -0.82983053 -2.1156715 -0.73981696 0.36599686 -456.20472 0 639200 -456.20472 -456.20472 0.070421536 0.017473906 0.10993978 0.083850918 -456.20472 0 639300 -456.20472 -456.20472 -0.0059266426 0.0074776079 -0.038473193 0.013215658 -456.20472 0 639400 -456.20472 -456.20472 -0.00010537939 -0.00011536735 -5.0566065e-05 -0.00015020475 -456.20472 0 639409 -456.20472 -456.20472 2.0488527e-05 1.2728846e-05 -7.9941987e-05 0.00012867872 -456.20472 0 Loop time of 5.1563 on 1 procs for 533 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 = -456.204624061 -456.204720345 -456.204720345 Force two-norm initial, final = 0.215302 1.24828e-07 Force max component initial, final = 0.166578 1.05292e-07 Final line search alpha, max atom move = 1 1.05292e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.437 | 4.437 | 4.437 | 0.0 | 86.05 Neigh | 0.11786 | 0.11786 | 0.11786 | 0.0 | 2.29 Comm | 0.22104 | 0.22104 | 0.22104 | 0.0 | 4.29 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.02 Other | | 0.3792 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639409 -456.20585 -456.20585 -154.24393 8.3571313 -96.154917 -374.93402 -456.20585 0 639500 -456.20597 -456.20597 4.6738484 0.77716237 8.4419516 4.8024311 -456.20597 0 639600 -456.20597 -456.20597 3.8078427 3.4302566 5.1511372 2.8421343 -456.20597 0 639700 -456.20597 -456.20597 2.0928443 2.9066579 3.4974813 -0.12560625 -456.20597 0 639800 -456.20598 -456.20598 0.092802971 -0.066253936 -0.54777827 0.89244112 -456.20598 0 639900 -456.20598 -456.20598 0.010984109 -0.062788004 -0.13534045 0.23108078 -456.20598 0 640000 -456.20598 -456.20598 0.011589827 -0.01253644 0.015003697 0.032302225 -456.20598 0 640004 -456.20598 -456.20598 0.039207668 0.03339927 0.070128595 0.01409514 -456.20598 0 Loop time of 5.94381 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 = -456.205850952 -456.205975047 -456.205975047 Force two-norm initial, final = 0.318787 7.48686e-05 Force max component initial, final = 0.306808 5.73817e-05 Final line search alpha, max atom move = 1 5.73817e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2217 | 5.2217 | 5.2217 | 0.0 | 87.85 Neigh | 0.28049 | 0.28049 | 0.28049 | 0.0 | 4.72 Comm | 0.1085 | 0.1085 | 0.1085 | 0.0 | 1.83 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.02 Other | | 0.3317 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640004 -456.23218 -456.23218 -114.17044 127.3886 -113.94463 -355.9553 -456.23218 0 640100 -456.23246 -456.23246 -1.0486895 -1.0562919 -4.1523058 2.0625292 -456.23246 0 640200 -456.23246 -456.23246 2.7038754 2.4018597 1.730926 3.9788404 -456.23246 0 640300 -456.23246 -456.23246 -1.3670333 -1.2950311 0.078379977 -2.8844488 -456.23246 0 640400 -456.23246 -456.23246 -0.020621587 -0.18772409 0.13371801 -0.0078586821 -456.23246 0 640428 -456.23246 -456.23246 0.038101139 0.13265668 -0.036688105 0.018334848 -456.23246 0 Loop time of 4.19517 on 1 procs for 424 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.232182063 -456.232458815 -456.232458815 Force two-norm initial, final = 0.334495 0.000119662 Force max component initial, final = 0.291252 0.000108531 Final line search alpha, max atom move = 1 0.000108531 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4861 | 3.4861 | 3.4861 | 0.0 | 83.10 Neigh | 0.22613 | 0.22613 | 0.22613 | 0.0 | 5.39 Comm | 0.14317 | 0.14317 | 0.14317 | 0.0 | 3.41 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.02 Other | | 0.3388 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640428 -456.28188 -456.28188 -164.78524 353.40971 -212.64891 -635.11653 -456.28188 0 640500 -456.28264 -456.28264 10.418498 -1.3765021 15.222363 17.409633 -456.28264 0 640600 -456.28266 -456.28266 -0.16376126 4.7897356 0.74590925 -6.0269286 -456.28266 0 640700 -456.28266 -456.28266 -1.1611034 -0.54047988 -0.0071578288 -2.9356726 -456.28266 0 640800 -456.28266 -456.28266 0.17514797 0.12559726 0.24271161 0.15713503 -456.28266 0 640900 -456.28266 -456.28266 0.0018339585 0.01875355 0.020364094 -0.033615769 -456.28266 0 641000 -456.28266 -456.28266 0.0060768033 0.015738333 0.016718364 -0.014226287 -456.28266 0 641034 -456.28266 -456.28266 0.0036592948 0.0023169299 0.0042196458 0.0044413086 -456.28266 0 Loop time of 5.98566 on 1 procs for 606 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 = -456.281882091 -456.28265836 -456.28265836 Force two-norm initial, final = 0.635772 6.34029e-06 Force max component initial, final = 0.519632 3.63394e-06 Final line search alpha, max atom move = 1 3.63394e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9208 | 4.9208 | 4.9208 | 0.0 | 82.21 Neigh | 0.2694 | 0.2694 | 0.2694 | 0.0 | 4.50 Comm | 0.1907 | 0.1907 | 0.1907 | 0.0 | 3.19 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.0012066 | 0.0012066 | 0.0012066 | 0.0 | 0.02 Other | | 0.6033 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641034 -456.35035 -456.35035 -139.45726 559.57703 -304.43112 -673.51769 -456.35035 0 641100 -456.35145 -456.35145 12.991793 -2.9821158 29.525076 12.432417 -456.35145 0 641200 -456.35148 -456.35148 -4.0710834 0.42938202 -6.0801706 -6.5624617 -456.35148 0 641300 -456.35148 -456.35148 -2.8807287 -1.1470828 -5.0853888 -2.4097143 -456.35148 0 641400 -456.35148 -456.35148 -1.3787489 -3.9731306 -0.90414839 0.74103215 -456.35148 0 641500 -456.35148 -456.35148 -0.02464215 -0.16103421 -0.086383678 0.17349144 -456.35148 0 641600 -456.35148 -456.35148 0.22071129 -0.027920691 0.24879241 0.44126214 -456.35148 0 641675 -456.35148 -456.35148 0.093586205 0.16278345 0.038375947 0.079599214 -456.35148 0 Loop time of 6.26556 on 1 procs for 641 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 = -456.350350351 -456.351480791 -456.351480791 Force two-norm initial, final = 0.780798 0.000156151 Force max component initial, final = 0.550994 0.000133132 Final line search alpha, max atom move = 1 0.000133132 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.202 | 5.202 | 5.202 | 0.0 | 83.03 Neigh | 0.20876 | 0.20876 | 0.20876 | 0.0 | 3.33 Comm | 0.26913 | 0.26913 | 0.26913 | 0.0 | 4.30 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0012987 | 0.0012987 | 0.0012987 | 0.0 | 0.02 Other | | 0.5841 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641675 -456.43177 -456.43177 -259.13448 586.76838 -365.27833 -998.8935 -456.43177 0 641700 -456.43354 -456.43354 -15.21037 7.9916231 -28.47267 -25.150064 -456.43354 0 641800 -456.43382 -456.43382 -5.3958415 -10.819193 1.7136496 -7.0819814 -456.43382 0 641900 -456.43383 -456.43383 0.10696696 -0.43864365 0.058296906 0.70124763 -456.43383 0 642000 -456.43383 -456.43383 0.40426046 1.6007237 -0.63504951 0.24710717 -456.43383 0 642100 -456.43383 -456.43383 -0.45269002 -0.34501349 -0.36669466 -0.64636192 -456.43383 0 642200 -456.43383 -456.43383 -0.066568505 -0.16902695 -0.22510547 0.1944269 -456.43383 0 642300 -456.43383 -456.43383 0.1579244 0.10871586 0.14317193 0.22188541 -456.43383 0 642400 -456.43383 -456.43383 0.037776489 0.041463977 0.038364832 0.033500658 -456.43383 0 642480 -456.43383 -456.43383 7.7087762e-05 6.8058135e-05 6.7223893e-05 9.5981258e-05 -456.43383 0 Loop time of 7.92728 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 = -456.431767641 -456.433829384 -456.433829384 Force two-norm initial, final = 1.01962 1.56617e-07 Force max component initial, final = 0.817104 7.85198e-08 Final line search alpha, max atom move = 1 7.85198e-08 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8981 | 6.8981 | 6.8981 | 0.0 | 87.02 Neigh | 0.30196 | 0.30196 | 0.30196 | 0.0 | 3.81 Comm | 0.20987 | 0.20987 | 0.20987 | 0.0 | 2.65 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.001591 | 0.001591 | 0.001591 | 0.0 | 0.02 Other | | 0.5154 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642480 -456.52204 -456.52204 -181.26213 847.62386 -433.91701 -957.49325 -456.52204 0 642500 -456.52387 -456.52387 -34.581553 -56.153982 -103.66811 56.077438 -456.52387 0 642600 -456.52426 -456.52426 1.9740577 2.6459897 1.6940425 1.5821407 -456.52426 0 642700 -456.52429 -456.52429 -0.26644736 -4.3033482 3.6149852 -0.1109791 -456.52429 0 642800 -456.52429 -456.52429 0.22706915 0.71237709 -1.0442031 1.0130334 -456.52429 0 642900 -456.52429 -456.52429 0.43670736 0.6443043 -3.6279141 4.2937319 -456.52429 0 643000 -456.52429 -456.52429 0.0036969435 0.058262879 0.025204828 -0.072376877 -456.52429 0 643100 -456.52429 -456.52429 -0.026147451 0.042458401 -0.056448074 -0.064452679 -456.52429 0 643148 -456.52429 -456.52429 -0.028067966 -0.0069721724 -0.050225066 -0.02700666 -456.52429 0 Loop time of 6.86599 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 = -456.522040776 -456.524291279 -456.524291279 Force two-norm initial, final = 1.13049 4.76193e-05 Force max component initial, final = 0.783084 4.10783e-05 Final line search alpha, max atom move = 1 4.10783e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5371 | 5.5371 | 5.5371 | 0.0 | 80.65 Neigh | 0.53693 | 0.53693 | 0.53693 | 0.0 | 7.82 Comm | 0.2178 | 0.2178 | 0.2178 | 0.0 | 3.17 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.001348 | 0.001348 | 0.001348 | 0.0 | 0.02 Other | | 0.5726 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643148 -456.61153 -456.61153 -179.54925 812.98493 -505.94347 -845.6892 -456.61153 0 643200 -456.61334 -456.61334 15.800656 -11.067573 26.482799 31.986742 -456.61334 0 643300 -456.61344 -456.61344 4.7517631 10.7273 4.4088424 -0.88085271 -456.61344 0 643400 -456.61344 -456.61344 0.27012053 -0.16887318 0.3168674 0.66236736 -456.61344 0 643500 -456.61344 -456.61344 0.60044245 1.5737622 0.73771591 -0.5101508 -456.61344 0 643600 -456.61344 -456.61344 0.034577418 0.470053 -0.064408971 -0.30191178 -456.61344 0 643700 -456.61344 -456.61344 -0.00066584563 -0.0025951183 -0.0027887311 0.0033863125 -456.61344 0 643800 -456.61344 -456.61344 0.00016319069 0.00043271222 0.0004182677 -0.00036140784 -456.61344 0 643854 -456.61344 -456.61344 1.4793889e-05 1.3519826e-05 1.3356648e-05 1.7505192e-05 -456.61344 0 Loop time of 7.01763 on 1 procs for 706 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 = -456.611531125 -456.613440103 -456.613440103 Force two-norm initial, final = 1.07033 5.08496e-08 Force max component initial, final = 0.691553 1.43164e-08 Final line search alpha, max atom move = 1 1.43164e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6171 | 5.6171 | 5.6171 | 0.0 | 80.04 Neigh | 0.3141 | 0.3141 | 0.3141 | 0.0 | 4.48 Comm | 0.34387 | 0.34387 | 0.34387 | 0.0 | 4.90 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0014038 | 0.0014038 | 0.0014038 | 0.0 | 0.02 Other | | 0.7409 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643854 -456.6878 -456.6878 -214.96862 735.40142 -583.22145 -797.08584 -456.6878 0 643900 -456.68933 -456.68933 -10.468475 52.063116 -38.65159 -44.81695 -456.68933 0 644000 -456.6894 -456.6894 -5.315368 -1.6871882 -8.4304001 -5.8285159 -456.6894 0 644100 -456.6894 -456.6894 0.073409394 -1.3526818 -0.23134874 1.8042588 -456.6894 0 644200 -456.6894 -456.6894 -0.028841811 -0.047313354 -0.024464858 -0.014747221 -456.6894 0 644210 -456.6894 -456.6894 -0.00070411301 -0.0054208763 -0.0031658842 0.0064744215 -456.6894 0 Loop time of 3.67885 on 1 procs for 356 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 = -456.68779611 -456.689402414 -456.689402414 Force two-norm initial, final = 1.02746 9.03809e-06 Force max component initial, final = 0.651736 5.29427e-06 Final line search alpha, max atom move = 1 5.29427e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6764 | 2.6764 | 2.6764 | 0.0 | 72.75 Neigh | 0.40135 | 0.40135 | 0.40135 | 0.0 | 10.91 Comm | 0.14168 | 0.14168 | 0.14168 | 0.0 | 3.85 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.02 Other | | 0.4585 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644210 -456.73894 -456.73894 -98.984826 751.93913 -565.37231 -483.5213 -456.73894 0 644300 -456.73969 -456.73969 3.4299476 10.468396 3.7620312 -3.9405844 -456.73969 0 644400 -456.7397 -456.7397 -0.75292183 0.69331792 1.054769 -4.0068524 -456.7397 0 644500 -456.7397 -456.7397 -0.36513615 -0.28910519 0.11065806 -0.91696134 -456.7397 0 644600 -456.7397 -456.7397 0.00071177678 0.0032635914 -0.005061597 0.0039333359 -456.7397 0 644689 -456.7397 -456.7397 0.00028347179 0.00077540558 0.00014821554 -7.3205758e-05 -456.7397 0 Loop time of 4.78747 on 1 procs for 479 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 = -456.738937933 -456.73969736 -456.73969736 Force two-norm initial, final = 0.875441 1.44195e-06 Force max component initial, final = 0.614743 6.33684e-07 Final line search alpha, max atom move = 1 6.33684e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0244 | 4.0244 | 4.0244 | 0.0 | 84.06 Neigh | 0.21513 | 0.21513 | 0.21513 | 0.0 | 4.49 Comm | 0.1554 | 0.1554 | 0.1554 | 0.0 | 3.25 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.02 Other | | 0.3914 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644689 -456.75517 -456.75517 64.363167 731.86085 -477.53833 -61.233014 -456.75517 0 644700 -456.75537 -456.75537 -6.2826039 28.552826 -29.639415 -17.761223 -456.75537 0 644800 -456.75539 -456.75539 0.37840136 -1.8010348 -0.87794009 3.8141789 -456.75539 0 644900 -456.75539 -456.75539 -0.14507608 0.19338334 0.077228188 -0.70583977 -456.75539 0 645000 -456.75539 -456.75539 -0.54196032 -0.35734849 -0.83651549 -0.43201699 -456.75539 0 645100 -456.75539 -456.75539 -0.00026897204 -0.0070221089 -0.005100659 0.011315852 -456.75539 0 645200 -456.75539 -456.75539 -0.00091382485 -0.00091926182 -0.0014619096 -0.00036030309 -456.75539 0 645300 -456.75539 -456.75539 6.1147294e-08 -4.0975078e-08 2.918919e-07 -6.7474942e-08 -456.75539 0 645400 -456.75539 -456.75539 1.5720043e-07 2.6139343e-07 9.2998716e-08 1.1720915e-07 -456.75539 0 645417 -456.75539 -456.75539 1.1550248e-08 -7.9285324e-08 1.0654114e-07 7.3949302e-09 -456.75539 0 Loop time of 7.01376 on 1 procs for 728 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 = -456.755170956 -456.755394075 -456.755394075 Force two-norm initial, final = 0.717982 1.10771e-10 Force max component initial, final = 0.598293 8.71197e-11 Final line search alpha, max atom move = 1 8.71197e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9052 | 5.9052 | 5.9052 | 0.0 | 84.19 Neigh | 0.20395 | 0.20395 | 0.20395 | 0.0 | 2.91 Comm | 0.23674 | 0.23674 | 0.23674 | 0.0 | 3.38 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.01777 | 0.01777 | 0.01777 | 0.0 | 0.25 Other | | 0.6498 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645417 -456.72864 -456.72864 85.331609 489.42454 -503.20164 269.77192 -456.72864 0 645500 -456.72891 -456.72891 -3.2339427 -0.18633218 -11.892183 2.3766869 -456.72891 0 645600 -456.72891 -456.72891 0.4515815 1.1592582 1.1430723 -0.94758604 -456.72891 0 645700 -456.72891 -456.72891 0.30214306 0.41114442 -0.058558488 0.55384326 -456.72891 0 645800 -456.72891 -456.72891 -0.033924294 -0.029583209 -0.036192558 -0.035997116 -456.72891 0 645900 -456.72891 -456.72891 -0.00032273718 -0.0016575248 0.0012475952 -0.00055828199 -456.72891 0 646000 -456.72891 -456.72891 -6.2551147e-06 -1.9861428e-05 1.2109338e-05 -1.1013254e-05 -456.72891 0 646100 -456.72891 -456.72891 3.1048822e-07 -8.6078866e-06 1.0942333e-05 -1.4029819e-06 -456.72891 0 646200 -456.72891 -456.72891 -3.1217178e-07 -1.0211424e-07 -5.6474212e-07 -2.6965898e-07 -456.72891 0 646226 -456.72891 -456.72891 -2.2022015e-08 -2.0602336e-08 -1.8461965e-08 -2.7001744e-08 -456.72891 0 Loop time of 7.71263 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.728643439 -456.728909574 -456.728909574 Force two-norm initial, final = 0.61981 4.12056e-11 Force max component initial, final = 0.411379 2.20741e-11 Final line search alpha, max atom move = 1 2.20741e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7601 | 6.7601 | 6.7601 | 0.0 | 87.65 Neigh | 0.1233 | 0.1233 | 0.1233 | 0.0 | 1.60 Comm | 0.23582 | 0.23582 | 0.23582 | 0.0 | 3.06 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.021951 | 0.021951 | 0.021951 | 0.0 | 0.28 Other | | 0.5711 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646226 -456.65531 -456.65531 84.727061 157.84103 -535.87701 632.21717 -456.65531 0 646300 -456.65648 -456.65648 7.6985771 -4.0365602 6.7093674 20.422924 -456.65648 0 646400 -456.6565 -456.6565 0.45013218 3.4401177 -0.86618637 -1.2235348 -456.6565 0 646500 -456.6565 -456.6565 -1.6447837 -2.6228978 -1.0901745 -1.2212789 -456.6565 0 646600 -456.6565 -456.6565 -0.036588426 0.23139709 -0.40535017 0.064187797 -456.6565 0 646700 -456.6565 -456.6565 -0.037762001 -0.068498432 -0.100026 0.055238434 -456.6565 0 646800 -456.6565 -456.6565 0.020001407 0.038741384 0.045274096 -0.02401126 -456.6565 0 646900 -456.6565 -456.6565 -9.0504331e-05 -0.00039029215 -8.1714176e-05 0.00020049333 -456.6565 0 646931 -456.6565 -456.6565 -1.1043317e-06 -8.9014672e-07 8.6883523e-05 -8.9306371e-05 -456.6565 0 Loop time of 6.90714 on 1 procs for 705 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 = -456.65530866 -456.656499922 -456.656499922 Force two-norm initial, final = 0.717541 4.71641e-07 Force max component initial, final = 0.516877 1.20437e-07 Final line search alpha, max atom move = 1 1.20437e-07 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5053 | 5.5053 | 5.5053 | 0.0 | 79.70 Neigh | 0.18674 | 0.18674 | 0.18674 | 0.0 | 2.70 Comm | 0.29335 | 0.29335 | 0.29335 | 0.0 | 4.25 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.042161 | 0.042161 | 0.042161 | 0.0 | 0.61 Other | | 0.8793 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646931 -456.53675 -456.53675 179.25887 -134.19183 -466.45423 1138.4227 -456.53675 0 647000 -456.54007 -456.54007 16.42361 -8.2697586 47.344069 10.196518 -456.54007 0 647100 -456.54018 -456.54018 -1.0287208 3.1887161 1.8588572 -8.1337357 -456.54018 0 647200 -456.54019 -456.54019 0.66355259 0.60226115 2.606643 -1.2182463 -456.54019 0 647300 -456.54019 -456.54019 0.050700222 0.23948917 -0.1931653 0.1057768 -456.54019 0 647400 -456.54019 -456.54019 0.029029816 0.024325139 0.028341019 0.034423289 -456.54019 0 647455 -456.54019 -456.54019 -0.0028214795 0.013737566 -0.0076536771 -0.014548327 -456.54019 0 Loop time of 5.3288 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 = -456.536754919 -456.540187417 -456.540187417 Force two-norm initial, final = 1.06062 1.77972e-05 Force max component initial, final = 0.93078 1.18922e-05 Final line search alpha, max atom move = 1 1.18922e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7627 | 3.7627 | 3.7627 | 0.0 | 70.61 Neigh | 0.32162 | 0.32162 | 0.32162 | 0.0 | 6.04 Comm | 0.27357 | 0.27357 | 0.27357 | 0.0 | 5.13 Output | 0.020567 | 0.020567 | 0.020567 | 0.0 | 0.39 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.02 Other | | 0.9493 | | | 17.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647455 -456.38244 -456.38244 321.76623 -220.07571 -349.7966 1535.171 -456.38244 0 647500 -456.38766 -456.38766 26.051881 27.969045 30.08337 20.103229 -456.38766 0 647600 -456.38785 -456.38785 -3.2991583 -5.3316661 1.3440061 -5.9098147 -456.38785 0 647700 -456.38786 -456.38786 -0.36455863 -1.5341376 -0.40445521 0.84491689 -456.38786 0 647800 -456.38786 -456.38786 -0.10639152 0.20569646 0.10862383 -0.63349486 -456.38786 0 647900 -456.38786 -456.38786 0.016380819 0.026356224 -0.35835614 0.38114238 -456.38786 0 648000 -456.38786 -456.38786 -0.051047869 -0.096469354 -0.019535354 -0.0371389 -456.38786 0 648100 -456.38786 -456.38786 -0.036241246 -0.007134381 -0.056539338 -0.045050018 -456.38786 0 648200 -456.38786 -456.38786 -0.0039459568 -0.013028682 -0.0094347755 0.010625587 -456.38786 0 648218 -456.38786 -456.38786 0.00012725705 -0.0053180253 -0.007354004 0.0130538 -456.38786 0 Loop time of 7.53009 on 1 procs for 763 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 = -456.382436535 -456.387857753 -456.387857753 Force two-norm initial, final = 1.36787 1.31133e-05 Force max component initial, final = 1.25537 1.06724e-05 Final line search alpha, max atom move = 1 1.06724e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1306 | 6.1306 | 6.1306 | 0.0 | 81.41 Neigh | 0.38719 | 0.38719 | 0.38719 | 0.0 | 5.14 Comm | 0.26522 | 0.26522 | 0.26522 | 0.0 | 3.52 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.00 Modify | 0.0014899 | 0.0014899 | 0.0014899 | 0.0 | 0.02 Other | | 0.7452 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648218 -456.20253 -456.20253 539.24979 -271.12964 -269.71336 2158.5924 -456.20253 0 648300 -456.21129 -456.21129 -41.335395 -67.402904 -23.010919 -33.592361 -456.21129 0 648400 -456.21132 -456.21132 2.2159459 0.032378179 4.5274076 2.088052 -456.21132 0 648500 -456.21132 -456.21132 1.0632355 -0.97723558 2.287138 1.8798042 -456.21132 0 648600 -456.21132 -456.21132 -0.065348217 0.19287706 -0.13921279 -0.24970892 -456.21132 0 648700 -456.21132 -456.21132 -0.0052314378 -0.029735947 -0.05970518 0.073746814 -456.21132 0 648800 -456.21132 -456.21132 -0.00024597182 -0.0041418738 0.0016549409 0.0017490175 -456.21132 0 648862 -456.21132 -456.21132 -6.8026794e-05 -0.00029280673 0.0015345169 -0.0014457905 -456.21132 0 Loop time of 6.40305 on 1 procs for 644 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 = -456.202534527 -456.211323789 -456.211323789 Force two-norm initial, final = 1.86535 1.82264e-06 Force max component initial, final = 1.7655 1.25555e-06 Final line search alpha, max atom move = 1 1.25555e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0741 | 5.0741 | 5.0741 | 0.0 | 79.24 Neigh | 0.31734 | 0.31734 | 0.31734 | 0.0 | 4.96 Comm | 0.19369 | 0.19369 | 0.19369 | 0.0 | 3.02 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0012331 | 0.0012331 | 0.0012331 | 0.0 | 0.02 Other | | 0.8165 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648862 -456.01395 -456.01395 471.94143 -435.99202 -202.60589 2054.4222 -456.01395 0 648900 -456.02252 -456.02252 21.037338 -56.672908 64.57614 55.208781 -456.02252 0 649000 -456.02301 -456.02301 -3.4673399 -4.5119129 33.246835 -39.136941 -456.02301 0 649100 -456.02303 -456.02303 -3.7733849 8.4852287 -6.6513094 -13.154074 -456.02303 0 649200 -456.02303 -456.02303 1.3500757 3.7745062 -1.5396795 1.8154005 -456.02303 0 649300 -456.02304 -456.02304 0.028673696 0.034396056 -0.031877861 0.083502893 -456.02304 0 649400 -456.02304 -456.02304 -0.012562325 -0.052100845 0.0030751649 0.011338706 -456.02304 0 649500 -456.02304 -456.02304 -0.0002318904 -0.00024142885 -0.00019979117 -0.00025445117 -456.02304 0 649600 -456.02304 -456.02304 -1.4950447e-06 -1.2303301e-06 -1.6570181e-06 -1.597786e-06 -456.02304 0 649700 -456.02304 -456.02304 -1.6207291e-09 1.8996997e-09 -1.3502474e-08 6.7405873e-09 -456.02304 0 649774 -456.02304 -456.02304 -2.9311676e-09 -2.1808447e-09 -3.3472589e-09 -3.2653992e-09 -456.02304 0 Loop time of 9.28497 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.013952676 -456.023035196 -456.023035196 Force two-norm initial, final = 1.81005 6.10601e-12 Force max component initial, final = 1.68091 2.73952e-12 Final line search alpha, max atom move = 1 2.73952e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2845 | 7.2845 | 7.2845 | 0.0 | 78.45 Neigh | 0.61869 | 0.61869 | 0.61869 | 0.0 | 6.66 Comm | 0.43683 | 0.43683 | 0.43683 | 0.0 | 4.70 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.022304 | 0.022304 | 0.022304 | 0.0 | 0.24 Other | | 0.9223 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 146 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649774 -455.82449 -455.82449 446.1522 -627.28013 -69.023156 2034.7599 -455.82449 0 649800 -455.83246 -455.83246 -29.239189 -4.5124866 -26.814716 -56.390363 -455.83246 0 649900 -455.83347 -455.83347 -0.21023765 9.9126834 -12.883826 2.34043 -455.83347 0 650000 -455.83349 -455.83349 -7.6176693 -8.4963718 -9.518412 -4.838224 -455.83349 0 650100 -455.83349 -455.83349 0.26291473 -0.37212577 0.27293679 0.88793319 -455.83349 0 650200 -455.83349 -455.83349 -0.098674926 -0.045596449 0.019550663 -0.26997899 -455.83349 0 650300 -455.83349 -455.83349 0.34343879 0.32941702 0.43516327 0.26573607 -455.83349 0 650400 -455.83349 -455.83349 0.0053783029 -0.0036154221 0.0038979056 0.015852425 -455.83349 0 650500 -455.83349 -455.83349 0.0022838758 0.002173283 0.0023031836 0.0023751609 -455.83349 0 650600 -455.83349 -455.83349 -7.9080604e-07 -4.6802513e-06 -6.3758432e-06 8.6836763e-06 -455.83349 0 650687 -455.83349 -455.83349 -6.8260943e-09 -1.181018e-08 -1.1787456e-08 3.1193526e-09 -455.83349 0 Loop time of 9.12094 on 1 procs for 913 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.82449088 -455.833488869 -455.833488869 Force two-norm initial, final = 1.82814 2.11323e-11 Force max component initial, final = 1.66538 9.67216e-12 Final line search alpha, max atom move = 1 9.67216e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.462 | 7.462 | 7.462 | 0.0 | 81.81 Neigh | 0.50664 | 0.50664 | 0.50664 | 0.0 | 5.55 Comm | 0.21051 | 0.21051 | 0.21051 | 0.0 | 2.31 Output | 0.020855 | 0.020855 | 0.020855 | 0.0 | 0.23 Modify | 0.022192 | 0.022192 | 0.022192 | 0.0 | 0.24 Other | | 0.8987 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650687 -455.78312 -455.78312 77.711044 3.1266478 -116.09499 346.10147 -455.78312 0 650700 -455.78353 -455.78353 70.68516 81.661501 24.508237 105.88574 -455.78353 0 650800 -455.78358 -455.78358 -0.9507866 0.25694557 0.13054735 -3.2398527 -455.78358 0 650900 -455.78358 -455.78358 0.6192916 3.7117108 2.3368169 -4.1906529 -455.78358 0 651000 -455.78358 -455.78358 0.055896903 0.086669061 0.083477677 -0.0024560294 -455.78358 0 651100 -455.78358 -455.78358 -0.015308854 -0.01942405 -0.014879484 -0.011623028 -455.78358 0 651200 -455.78358 -455.78358 6.3049479e-07 1.0205719e-06 1.1475791e-07 7.5615461e-07 -455.78358 0 651300 -455.78358 -455.78358 1.5268582e-08 1.3074245e-08 1.3496745e-08 1.9234757e-08 -455.78358 0 651400 -455.78358 -455.78358 -1.8091534e-08 -2.9584508e-09 -2.0641706e-08 -3.0674446e-08 -455.78358 0 651407 -455.78358 -455.78358 -2.375718e-09 1.4117814e-08 -3.643484e-09 -1.7601484e-08 -455.78358 0 Loop time of 6.95346 on 1 procs for 720 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.783121566 -455.78357962 -455.78357962 Force two-norm initial, final = 0.325639 1.98264e-11 Force max component initial, final = 0.283371 1.4411e-11 Final line search alpha, max atom move = 1 1.4411e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9291 | 5.9291 | 5.9291 | 0.0 | 85.27 Neigh | 0.23144 | 0.23144 | 0.23144 | 0.0 | 3.33 Comm | 0.17799 | 0.17799 | 0.17799 | 0.0 | 2.56 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.017788 | 0.017788 | 0.017788 | 0.0 | 0.26 Other | | 0.5968 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651407 -455.58765 -455.58765 509.83782 -575.86112 -121.92587 2227.3005 -455.58765 0 651500 -455.59701 -455.59701 -103.45415 -2.3463494 -265.58066 -42.435451 -455.59701 0 651600 -455.59714 -455.59714 1.3916084 1.5724695 -4.9937374 7.5960931 -455.59714 0 651700 -455.59714 -455.59714 2.112963 5.8281712 -1.0627687 1.5734864 -455.59714 0 651800 -455.59715 -455.59715 -0.097896076 0.56802856 0.10199392 -0.96371071 -455.59715 0 651900 -455.59715 -455.59715 0.0025364726 0.0015937129 0.0024101536 0.0036055512 -455.59715 0 651994 -455.59715 -455.59715 -7.3757199e-07 -1.5335903e-06 -6.2950371e-07 -4.9621909e-08 -455.59715 0 Loop time of 5.94184 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 = -455.587652888 -455.597145072 -455.597145072 Force two-norm initial, final = 1.9657 1.57578e-09 Force max component initial, final = 1.82371 1.25648e-09 Final line search alpha, max atom move = 1 1.25648e-09 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6786 | 4.6786 | 4.6786 | 0.0 | 78.74 Neigh | 0.51381 | 0.51381 | 0.51381 | 0.0 | 8.65 Comm | 0.15408 | 0.15408 | 0.15408 | 0.0 | 2.59 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.02 Other | | 0.594 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651994 -455.42036 -455.42036 472.73939 -451.26383 -40.300763 1909.7828 -455.42036 0 652000 -455.42532 -455.42532 -199.25218 -341.18711 -96.555479 -160.01396 -455.42532 0 652100 -455.42759 -455.42759 0.16766826 16.150511 -0.9509567 -14.69655 -455.42759 0 652200 -455.42759 -455.42759 -3.2620689 -5.8769497 -3.3832138 -0.52604312 -455.42759 0 652300 -455.4276 -455.4276 3.834374 1.829986 4.2694353 5.4037006 -455.4276 0 652400 -455.4276 -455.4276 0.033742787 0.18149387 -0.18144152 0.10117601 -455.4276 0 652500 -455.4276 -455.4276 -0.22199602 -0.37694222 0.054061523 -0.34310737 -455.4276 0 652600 -455.4276 -455.4276 -0.0010295166 -0.0013600091 -0.0022331709 0.0005046303 -455.4276 0 652700 -455.4276 -455.4276 0.0023703966 0.0021804982 0.0025473999 0.0023832917 -455.4276 0 652800 -455.4276 -455.4276 -5.7691002e-07 5.6630463e-07 -1.5419335e-06 -7.5510119e-07 -455.4276 0 652839 -455.4276 -455.4276 1.1750471e-08 1.2573595e-08 1.9325803e-08 3.3520164e-09 -455.4276 0 Loop time of 8.22602 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.420363858 -455.427596561 -455.427596561 Force two-norm initial, final = 1.68421 5.51484e-11 Force max component initial, final = 1.56435 1.58343e-11 Final line search alpha, max atom move = 1 1.58343e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9425 | 6.9425 | 6.9425 | 0.0 | 84.40 Neigh | 0.22653 | 0.22653 | 0.22653 | 0.0 | 2.75 Comm | 0.34149 | 0.34149 | 0.34149 | 0.0 | 4.15 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.022051 | 0.022051 | 0.022051 | 0.0 | 0.27 Other | | 0.6931 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652839 -455.27487 -455.27487 391.22865 -487.36467 -20.845502 1681.8961 -455.27487 0 652900 -455.28038 -455.28038 34.809617 -5.2890892 -7.7884795 117.50642 -455.28038 0 653000 -455.28058 -455.28058 1.2643792 1.9769924 1.355966 0.46017905 -455.28058 0 653100 -455.28058 -455.28058 0.57438739 2.0076623 0.65119992 -0.93570002 -455.28058 0 653200 -455.28058 -455.28058 -0.64505352 0.2929122 -0.61214278 -1.61593 -455.28058 0 653300 -455.28058 -455.28058 0.005081729 -0.012296054 0.0079401072 0.019601133 -455.28058 0 653380 -455.28058 -455.28058 0.0015151314 0.0028841798 0.0014234866 0.00023772784 -455.28058 0 Loop time of 5.51347 on 1 procs for 541 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 = -455.274868656 -455.280584901 -455.280584901 Force two-norm initial, final = 1.50015 3.66716e-06 Force max component initial, final = 1.37813 2.36439e-06 Final line search alpha, max atom move = 1 2.36439e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5216 | 4.5216 | 4.5216 | 0.0 | 82.01 Neigh | 0.46807 | 0.46807 | 0.46807 | 0.0 | 8.49 Comm | 0.17252 | 0.17252 | 0.17252 | 0.0 | 3.13 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.02 Other | | 0.3501 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24976 ave 24976 max 24976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24976 Ave neighs/atom = 215.31 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653380 -455.15424 -455.15424 273.83041 -517.03582 -53.163354 1391.6904 -455.15424 0 653400 -455.15787 -455.15787 26.630468 32.930919 20.222524 26.73796 -455.15787 0 653500 -455.15826 -455.15826 -7.8470061 9.4662201 0.72021401 -33.727452 -455.15826 0 653600 -455.15827 -455.15827 -4.8450721 -2.7852223 -4.2688925 -7.4811015 -455.15827 0 653700 -455.15827 -455.15827 -1.6417373 -1.9588897 1.2084594 -4.1747815 -455.15827 0 653800 -455.15827 -455.15827 -0.3283095 -0.4384942 -0.116284 -0.43015032 -455.15827 0 653900 -455.15827 -455.15827 0.016177802 -0.20414606 0.109552 0.14312747 -455.15827 0 654000 -455.15827 -455.15827 0.064246277 0.08102435 0.14037273 -0.028658249 -455.15827 0 654100 -455.15827 -455.15827 -0.042863652 -0.045084178 -0.049535769 -0.033971009 -455.15827 0 654200 -455.15827 -455.15827 2.7830376e-05 3.7893869e-05 4.3812996e-05 1.7842612e-06 -455.15827 0 654300 -455.15827 -455.15827 -4.3171485e-08 -5.285542e-08 -1.2397112e-07 4.7312081e-08 -455.15827 0 654400 -455.15827 -455.15827 6.7136185e-09 2.4996952e-08 -7.9258317e-09 3.0697354e-09 -455.15827 0 654437 -455.15827 -455.15827 -2.7633571e-10 -5.92316e-09 1.6409212e-09 3.4532317e-09 -455.15827 0 Loop time of 10.1575 on 1 procs for 1057 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 = -455.154236992 -455.158267867 -455.158267867 Force two-norm initial, final = 1.2694 6.32126e-12 Force max component initial, final = 1.1407 4.85695e-12 Final line search alpha, max atom move = 1 4.85695e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7249 | 8.7249 | 8.7249 | 0.0 | 85.90 Neigh | 0.25003 | 0.25003 | 0.25003 | 0.0 | 2.46 Comm | 0.36035 | 0.36035 | 0.36035 | 0.0 | 3.55 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.043006 | 0.043006 | 0.043006 | 0.0 | 0.42 Other | | 0.7788 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24963 ave 24963 max 24963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24963 Ave neighs/atom = 215.198 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654437 -455.06122 -455.06122 274.29611 -358.17556 13.37757 1167.6863 -455.06122 0 654500 -455.06387 -455.06387 -8.4768136 -11.668048 -12.224283 -1.5381104 -455.06387 0 654600 -455.06394 -455.06394 -16.547911 -27.136729 -10.81791 -11.689095 -455.06394 0 654700 -455.06395 -455.06395 0.35062912 0.66931459 1.4695759 -1.0870031 -455.06395 0 654800 -455.06395 -455.06395 0.17686378 0.18241823 0.20319175 0.14498136 -455.06395 0 654900 -455.06395 -455.06395 0.0012264904 0.00086109308 0.0012969658 0.0015214125 -455.06395 0 655000 -455.06395 -455.06395 3.3280029e-06 4.06594e-06 -2.2365894e-06 8.1546581e-06 -455.06395 0 655100 -455.06395 -455.06395 3.4940535e-09 3.5981842e-09 1.8901633e-09 4.9938131e-09 -455.06395 0 655195 -455.06395 -455.06395 -7.7001979e-09 1.8892562e-08 -2.2611098e-08 -1.9382058e-08 -455.06395 0 Loop time of 7.35713 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.061217439 -455.063947774 -455.063947774 Force two-norm initial, final = 1.04086 3.01627e-11 Force max component initial, final = 0.957342 1.85418e-11 Final line search alpha, max atom move = 1 1.85418e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1322 | 6.1322 | 6.1322 | 0.0 | 83.35 Neigh | 0.382 | 0.382 | 0.382 | 0.0 | 5.19 Comm | 0.25499 | 0.25499 | 0.25499 | 0.0 | 3.47 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0015633 | 0.0015633 | 0.0015633 | 0.0 | 0.02 Other | | 0.5861 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655195 -454.9975 -454.9975 207.76151 -236.00334 23.278726 836.00914 -454.9975 0 655200 -454.99834 -454.99834 36.525862 93.885117 -24.325276 40.017744 -454.99834 0 655300 -454.99897 -454.99897 6.7471486 1.6151621 13.950259 4.6760251 -454.99897 0 655400 -454.99898 -454.99898 0.22669045 -0.72519888 -0.071039221 1.4763095 -454.99898 0 655500 -454.99898 -454.99898 -0.099079862 -0.16711875 0.17339366 -0.3035145 -454.99898 0 655600 -454.99898 -454.99898 0.00020147691 -0.00052884954 0.0025966956 -0.0014634154 -454.99898 0 655700 -454.99898 -454.99898 -2.5865772e-07 2.4087761e-06 5.8470813e-06 -9.0318306e-06 -454.99898 0 655708 -454.99898 -454.99898 -1.2995292e-05 0.00020996325 -0.00018952983 -5.9419298e-05 -454.99898 0 Loop time of 5.05095 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 = -454.997496537 -454.998978515 -454.998978515 Force two-norm initial, final = 0.740308 2.38261e-07 Force max component initial, final = 0.685589 1.7223e-07 Final line search alpha, max atom move = 1 1.7223e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1578 | 4.1578 | 4.1578 | 0.0 | 82.32 Neigh | 0.32025 | 0.32025 | 0.32025 | 0.0 | 6.34 Comm | 0.23821 | 0.23821 | 0.23821 | 0.0 | 4.72 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.02 Other | | 0.3334 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24959 ave 24959 max 24959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24959 Ave neighs/atom = 215.164 Neighbor list builds = 61 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655708 -454.96244 -454.96244 79.807599 -155.91022 -20.75935 416.09237 -454.96244 0 655800 -454.96278 -454.96278 7.9956625 6.203383 10.582864 7.2007407 -454.96278 0 655900 -454.96279 -454.96279 3.0305942 1.9962624 5.2518406 1.8436796 -454.96279 0 656000 -454.96279 -454.96279 0.99047044 -0.44674668 -0.65465394 4.0728119 -454.96279 0 656100 -454.96279 -454.96279 1.1858015 0.41040827 1.5611115 1.5858848 -454.96279 0 656200 -454.96279 -454.96279 -0.059785189 -0.14225165 -0.040595811 0.0034918967 -454.96279 0 656300 -454.96279 -454.96279 -0.00063251426 -0.0098871865 -0.028458401 0.036448044 -454.96279 0 656400 -454.96279 -454.96279 0.00058048904 -0.0015887777 -0.00025270111 0.0035829459 -454.96279 0 656443 -454.96279 -454.96279 0.00020227936 0.00021920572 0.00020877621 0.00017885616 -454.96279 0 Loop time of 7.16644 on 1 procs for 735 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.96243735 -454.962791465 -454.962791465 Force two-norm initial, final = 0.380817 2.93429e-07 Force max component initial, final = 0.341291 1.79817e-07 Final line search alpha, max atom move = 1 1.79817e-07 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0581 | 6.0581 | 6.0581 | 0.0 | 84.53 Neigh | 0.29508 | 0.29508 | 0.29508 | 0.0 | 4.12 Comm | 0.19254 | 0.19254 | 0.19254 | 0.0 | 2.69 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0014527 | 0.0014527 | 0.0014527 | 0.0 | 0.02 Other | | 0.619 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656443 -454.95561 -454.95561 15.739955 -23.6356 -11.440805 82.29627 -454.95561 0 656500 -454.95564 -454.95564 1.005592 9.3461217 -4.7857694 -1.5435765 -454.95564 0 656600 -454.95564 -454.95564 0.13901679 -0.46399188 0.7661917 0.11485053 -454.95564 0 656700 -454.95564 -454.95564 0.22516363 0.34674216 -0.25695334 0.58570206 -454.95564 0 656800 -454.95564 -454.95564 0.039256783 -0.58605466 -0.066834064 0.77065908 -454.95564 0 656900 -454.95564 -454.95564 -0.18798458 -0.26010575 -0.13707396 -0.16677404 -454.95564 0 656977 -454.95564 -454.95564 0.0018480589 0.0021769811 0.0014921591 0.0018750364 -454.95564 0 Loop time of 5.02202 on 1 procs for 534 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 = -454.955609643 -454.955639312 -454.955639312 Force two-norm initial, final = 0.0775907 3.30268e-06 Force max component initial, final = 0.067506 1.78577e-06 Final line search alpha, max atom move = 1 1.78577e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4011 | 4.4011 | 4.4011 | 0.0 | 87.64 Neigh | 0.03036 | 0.03036 | 0.03036 | 0.0 | 0.60 Comm | 0.17106 | 0.17106 | 0.17106 | 0.0 | 3.41 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.02 Other | | 0.4183 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656977 -454.97748 -454.97748 -47.812709 108.01008 -2.4772295 -248.97098 -454.97748 0 657000 -454.9776 -454.9776 -8.3967461 -20.703354 1.8579274 -6.3448119 -454.9776 0 657100 -454.97762 -454.97762 -2.4694467 -1.5709511 -4.831984 -1.0054049 -454.97762 0 657200 -454.97762 -454.97762 -0.20164037 1.0457891 -0.30598143 -1.3447288 -454.97762 0 657300 -454.97762 -454.97762 0.059724844 0.050472504 0.033174653 0.095527374 -454.97762 0 657400 -454.97762 -454.97762 -0.00036929218 0.00040228139 -0.00042278569 -0.0010873722 -454.97762 0 657445 -454.97762 -454.97762 -0.00055273969 -0.00073017175 -0.00047058247 -0.00045746484 -454.97762 0 Loop time of 4.49184 on 1 procs for 468 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 = -454.977479221 -454.977618321 -454.977618321 Force two-norm initial, final = 0.232643 1.15341e-06 Force max component initial, final = 0.204229 5.98912e-07 Final line search alpha, max atom move = 1 5.98912e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8811 | 3.8811 | 3.8811 | 0.0 | 86.40 Neigh | 0.16391 | 0.16391 | 0.16391 | 0.0 | 3.65 Comm | 0.14399 | 0.14399 | 0.14399 | 0.0 | 3.21 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.02 Other | | 0.3017 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657445 -455.02771 -455.02771 -109.54641 234.8493 7.2910756 -570.77962 -455.02771 0 657500 -455.02835 -455.02835 8.9032989 61.776847 -22.155359 -12.911592 -455.02835 0 657600 -455.02838 -455.02838 1.6547657 1.7219645 2.1550465 1.0872861 -455.02838 0 657700 -455.02838 -455.02838 0.4730225 1.2071 0.43114439 -0.2191769 -455.02838 0 657800 -455.02838 -455.02838 -0.99544025 -0.90450432 -0.99949785 -1.0823186 -455.02838 0 657893 -455.02838 -455.02838 -0.011002998 -0.013973945 -0.016741156 -0.0022938938 -455.02838 0 Loop time of 4.40192 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 = -455.027709564 -455.028378818 -455.028378818 Force two-norm initial, final = 0.527348 1.90404e-05 Force max component initial, final = 0.468187 1.37313e-05 Final line search alpha, max atom move = 1 1.37313e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5531 | 3.5531 | 3.5531 | 0.0 | 80.72 Neigh | 0.22546 | 0.22546 | 0.22546 | 0.0 | 5.12 Comm | 0.086561 | 0.086561 | 0.086561 | 0.0 | 1.97 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.02 Other | | 0.5358 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24983 ave 24983 max 24983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24983 Ave neighs/atom = 215.371 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657893 -455.10549 -455.10549 -168.12149 352.69092 19.036017 -876.09142 -455.10549 0 657900 -455.10659 -455.10659 46.693315 -29.657698 120.04899 49.688655 -455.10659 0 658000 -455.10707 -455.10707 9.8322397 9.3936296 5.7588936 14.344196 -455.10707 0 658100 -455.1071 -455.1071 -12.59526 -11.28884 -7.9695641 -18.527375 -455.1071 0 658200 -455.10711 -455.10711 1.1579758 1.5864333 10.523856 -8.6363623 -455.10711 0 658300 -455.10712 -455.10712 -1.4196789 -3.1069119 -3.1867336 2.0346089 -455.10712 0 658400 -455.10712 -455.10712 1.0585327 2.3993531 -0.23945634 1.0157015 -455.10712 0 658500 -455.10712 -455.10712 -0.81644349 -0.51083557 -0.53837906 -1.4001158 -455.10712 0 658600 -455.10712 -455.10712 0.011400882 0.60311486 0.26395786 -0.83287008 -455.10712 0 658700 -455.10712 -455.10712 0.024297749 -0.0012806921 0.0037006917 0.070473249 -455.10712 0 658754 -455.10712 -455.10712 0.0011585145 0.0038436506 0.0035286289 -0.0038967358 -455.10712 0 Loop time of 8.4686 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.10549438 -455.107116395 -455.107116395 Force two-norm initial, final = 0.80691 5.71874e-06 Force max component initial, final = 0.718558 3.19625e-06 Final line search alpha, max atom move = 1 3.19625e-06 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9379 | 6.9379 | 6.9379 | 0.0 | 81.92 Neigh | 0.53831 | 0.53831 | 0.53831 | 0.0 | 6.36 Comm | 0.22508 | 0.22508 | 0.22508 | 0.0 | 2.66 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.00 Modify | 0.0017402 | 0.0017402 | 0.0017402 | 0.0 | 0.02 Other | | 0.7653 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24984 ave 24984 max 24984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24984 Ave neighs/atom = 215.379 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658754 -455.21178 -455.21178 -323.70168 350.03324 29.254306 -1350.3926 -455.21178 0 658800 -455.21488 -455.21488 -33.616151 -97.730562 -82.35887 79.24098 -455.21488 0 658900 -455.21509 -455.21509 -0.91470757 -4.1673746 2.7680544 -1.3448025 -455.21509 0 659000 -455.2151 -455.2151 1.5259395 -3.0633465 1.8624003 5.7787647 -455.2151 0 659100 -455.2151 -455.2151 -0.32302302 1.3329908 -0.40679183 -1.8952681 -455.2151 0 659200 -455.2151 -455.2151 0.33819876 0.28479461 0.031096048 0.69870562 -455.2151 0 659300 -455.2151 -455.2151 0.17946322 0.48987355 0.0080565158 0.040459585 -455.2151 0 659400 -455.2151 -455.2151 0.19113381 0.25525661 0.35565535 -0.037510539 -455.2151 0 659500 -455.2151 -455.2151 0.059618314 0.18879524 -0.038732032 0.028791728 -455.2151 0 659600 -455.2151 -455.2151 -1.3129143e-05 0.00070082549 -0.0013460323 0.00060581941 -455.2151 0 659700 -455.2151 -455.2151 -9.0774104e-06 -7.0409702e-06 -1.3229698e-05 -6.9615624e-06 -455.2151 0 659800 -455.2151 -455.2151 5.222351e-09 1.5011848e-07 -4.9179765e-08 -8.5271659e-08 -455.2151 0 659832 -455.2151 -455.2151 -1.6402739e-08 2.1037353e-09 1.9513785e-08 -7.0825737e-08 -455.2151 0 Loop time of 10.4702 on 1 procs for 1078 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.211781762 -455.215100373 -455.215100373 Force two-norm initial, final = 1.18474 6.43184e-11 Force max component initial, final = 1.10738 5.80837e-11 Final line search alpha, max atom move = 1 5.80837e-11 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7326 | 8.7326 | 8.7326 | 0.0 | 83.40 Neigh | 0.35973 | 0.35973 | 0.35973 | 0.0 | 3.44 Comm | 0.30848 | 0.30848 | 0.30848 | 0.0 | 2.95 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 Modify | 0.018492 | 0.018492 | 0.018492 | 0.0 | 0.18 Other | | 1.05 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659832 -455.34591 -455.34591 -475.96256 331.62881 37.372385 -1796.8889 -455.34591 0 659900 -455.35134 -455.35134 -32.054237 22.937033 -60.603443 -58.496299 -455.35134 0 660000 -455.35153 -455.35153 -1.0441954 -1.2582956 -6.2008693 4.3265789 -455.35153 0 660100 -455.35154 -455.35154 0.82548371 0.85884029 0.64282744 0.9747834 -455.35154 0 660200 -455.35154 -455.35154 0.098497804 -0.24774219 0.17827266 0.36496294 -455.35154 0 660300 -455.35154 -455.35154 -0.071621484 -0.072941372 -0.042039227 -0.099883854 -455.35154 0 660400 -455.35154 -455.35154 -0.0011617461 -0.001459494 -0.00028565481 -0.0017400896 -455.35154 0 660500 -455.35154 -455.35154 -1.4882445e-05 -1.5203736e-05 -1.2662584e-05 -1.6781015e-05 -455.35154 0 660600 -455.35154 -455.35154 -2.6248057e-07 -1.2990358e-06 9.1720401e-07 -4.0560991e-07 -455.35154 0 660630 -455.35154 -455.35154 -1.582377e-08 -6.4413145e-08 5.3074563e-10 1.6411091e-08 -455.35154 0 Loop time of 8.04723 on 1 procs for 798 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.345907156 -455.351542281 -455.351542281 Force two-norm initial, final = 1.54797 7.39881e-11 Force max component initial, final = 1.47317 5.2784e-11 Final line search alpha, max atom move = 1 5.2784e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5243 | 6.5243 | 6.5243 | 0.0 | 81.07 Neigh | 0.55259 | 0.55259 | 0.55259 | 0.0 | 6.87 Comm | 0.26442 | 0.26442 | 0.26442 | 0.0 | 3.29 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0015869 | 0.0015869 | 0.0015869 | 0.0 | 0.02 Other | | 0.7041 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24989 ave 24989 max 24989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24989 Ave neighs/atom = 215.422 Neighbor list builds = 104 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660630 -455.50735 -455.50735 -531.04348 259.82725 -42.047958 -1810.9097 -455.50735 0 660700 -455.51384 -455.51384 -8.7362878 -4.3106157 -12.048607 -9.8496408 -455.51384 0 660800 -455.51394 -455.51394 -2.4632171 -0.52315354 -2.4808279 -4.3856698 -455.51394 0 660900 -455.51394 -455.51394 0.52681879 -0.84948235 3.3364959 -0.90655712 -455.51394 0 661000 -455.51394 -455.51394 -0.36392241 -0.38309693 -0.44546388 -0.26320643 -455.51394 0 661100 -455.51394 -455.51394 -1.4372456e-05 0.00055674207 0.00073544808 -0.0013353075 -455.51394 0 661200 -455.51394 -455.51394 1.270219e-08 -2.2293319e-08 4.7370118e-08 1.3029771e-08 -455.51394 0 661300 -455.51394 -455.51394 1.9592814e-08 -3.5935861e-08 3.7514358e-08 5.7199945e-08 -455.51394 0 661309 -455.51394 -455.51394 1.7535875e-08 1.5129857e-08 2.5629727e-08 1.1848041e-08 -455.51394 0 Loop time of 6.84569 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 = -455.507345928 -455.513942957 -455.513942957 Force two-norm initial, final = 1.56532 2.77208e-11 Force max component initial, final = 1.48413 2.09985e-11 Final line search alpha, max atom move = 1 2.09985e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6222 | 5.6222 | 5.6222 | 0.0 | 82.13 Neigh | 0.43809 | 0.43809 | 0.43809 | 0.0 | 6.40 Comm | 0.33884 | 0.33884 | 0.33884 | 0.0 | 4.95 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.00 Modify | 0.021801 | 0.021801 | 0.021801 | 0.0 | 0.32 Other | | 0.4245 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 91 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661309 -455.68976 -455.68976 -416.16385 521.35565 95.88829 -1865.7355 -455.68976 0 661400 -455.69728 -455.69728 -52.350752 -86.604984 -69.073087 -1.3741841 -455.69728 0 661500 -455.69732 -455.69732 2.6004341 4.506471 0.69441266 2.6004185 -455.69732 0 661600 -455.69733 -455.69733 -1.0765588 -0.91149036 1.5002951 -3.8184811 -455.69733 0 661700 -455.69733 -455.69733 0.65354719 3.1340551 1.0366051 -2.2100187 -455.69733 0 661800 -455.69733 -455.69733 -0.66811664 0.3389321 -0.74847694 -1.5948051 -455.69733 0 661900 -455.69733 -455.69733 -0.49131107 -0.34356288 -0.86748534 -0.26288498 -455.69733 0 662000 -455.69733 -455.69733 -0.20298808 -0.11711392 -0.67902925 0.18717891 -455.69733 0 662100 -455.69733 -455.69733 -0.0040977889 -0.038711003 -0.013729828 0.040147464 -455.69733 0 662200 -455.69733 -455.69733 -9.3325291e-06 3.2436804e-05 3.4737815e-05 -9.5172206e-05 -455.69733 0 662300 -455.69733 -455.69733 6.9404959e-06 5.5886154e-06 2.196607e-06 1.3036265e-05 -455.69733 0 662400 -455.69733 -455.69733 -2.6114276e-08 2.390655e-07 -4.5144665e-08 -2.7226367e-07 -455.69733 0 662487 -455.69733 -455.69733 1.3694243e-08 2.1085631e-08 1.5375696e-08 4.6214008e-09 -455.69733 0 Loop time of 11.2761 on 1 procs for 1178 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 = -455.689755337 -455.697327446 -455.697327446 Force two-norm initial, final = 1.66059 2.54348e-11 Force max component initial, final = 1.5285 1.72658e-11 Final line search alpha, max atom move = 1 1.72658e-11 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6424 | 9.6424 | 9.6424 | 0.0 | 85.51 Neigh | 0.22707 | 0.22707 | 0.22707 | 0.0 | 2.01 Comm | 0.357 | 0.357 | 0.357 | 0.0 | 3.17 Output | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.00 Modify | 0.0022874 | 0.0022874 | 0.0022874 | 0.0 | 0.02 Other | | 1.047 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662487 -455.88546 -455.88546 -408.151 582.21433 142.82707 -1949.4944 -455.88546 0 662500 -455.89191 -455.89191 -234.67573 149.25066 -379.30176 -473.97611 -455.89191 0 662600 -455.89389 -455.89389 -4.4122289 -7.6674958 7.7988492 -13.36804 -455.89389 0 662700 -455.89391 -455.89391 -0.82051447 -1.0716239 -3.6601666 2.2702471 -455.89391 0 662800 -455.89391 -455.89391 -0.2341638 0.035158023 -0.36125984 -0.37638958 -455.89391 0 662900 -455.89391 -455.89391 -0.050050046 -0.043806854 -0.16833612 0.06199284 -455.89391 0 663000 -455.89391 -455.89391 -0.028648652 -0.063426087 -0.0046446683 -0.017875199 -455.89391 0 663100 -455.89391 -455.89391 -0.0054613314 0.0029118891 0.0059761602 -0.025272043 -455.89391 0 663200 -455.89391 -455.89391 -4.8981704e-07 -3.9204366e-05 3.9360653e-05 -1.6257385e-06 -455.89391 0 663300 -455.89391 -455.89391 -6.131446e-08 -1.9479607e-08 -6.4173633e-08 -1.0029014e-07 -455.89391 0 663375 -455.89391 -455.89391 8.3625192e-09 1.1658175e-08 -5.0050305e-09 1.8434413e-08 -455.89391 0 Loop time of 8.70399 on 1 procs for 888 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.885457956 -455.893906031 -455.893906031 Force two-norm initial, final = 1.74633 2.1804e-11 Force max component initial, final = 1.5966 1.51001e-11 Final line search alpha, max atom move = 1 1.51001e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5283 | 7.5283 | 7.5283 | 0.0 | 86.49 Neigh | 0.3264 | 0.3264 | 0.3264 | 0.0 | 3.75 Comm | 0.21276 | 0.21276 | 0.21276 | 0.0 | 2.44 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0016854 | 0.0016854 | 0.0016854 | 0.0 | 0.02 Other | | 0.6344 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663375 -456.08537 -456.08537 -410.25592 531.70902 196.15601 -1958.6328 -456.08537 0 663400 -456.09312 -456.09312 -28.693286 189.14987 167.2496 -442.47933 -456.09312 0 663500 -456.09413 -456.09413 -4.800976 -11.625401 9.2199878 -11.997515 -456.09413 0 663600 -456.09416 -456.09416 0.59209091 -1.2118663 2.7871702 0.20096882 -456.09416 0 663700 -456.09416 -456.09416 7.7595605e-05 1.9514503 -0.35308099 -1.5981366 -456.09416 0 663800 -456.09416 -456.09416 -0.084361042 -0.17141713 -0.19114233 0.10947634 -456.09416 0 663900 -456.09416 -456.09416 -0.0025208358 0.027161814 -0.016954061 -0.01777026 -456.09416 0 663916 -456.09416 -456.09416 -0.0027143326 0.0010852773 -0.0031426794 -0.0060855956 -456.09416 0 Loop time of 5.63581 on 1 procs for 541 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 = -456.085370574 -456.094160004 -456.094160004 Force two-norm initial, final = 1.74782 8.3948e-06 Force max component initial, final = 1.6036 4.98351e-06 Final line search alpha, max atom move = 1 4.98351e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5023 | 4.5023 | 4.5023 | 0.0 | 79.89 Neigh | 0.5554 | 0.5554 | 0.5554 | 0.0 | 9.85 Comm | 0.1571 | 0.1571 | 0.1571 | 0.0 | 2.79 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.02 Other | | 0.4197 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663916 -456.27981 -456.27981 -424.48942 430.90761 179.02539 -1883.4013 -456.27981 0 664000 -456.28816 -456.28816 -21.994571 -37.437714 -20.281104 -8.2648933 -456.28816 0 664100 -456.28823 -456.28823 0.52890002 -5.417882 8.6995473 -1.6949653 -456.28823 0 664200 -456.28823 -456.28823 -0.19111927 -0.91616046 -0.54572253 0.88852519 -456.28823 0 664300 -456.28823 -456.28823 -0.017036311 -0.21025815 -0.10249187 0.26164109 -456.28823 0 664400 -456.28823 -456.28823 0.13288338 0.17584959 0.15573381 0.067066729 -456.28823 0 664500 -456.28823 -456.28823 -0.0052393999 -0.011059252 -0.010857458 0.0061985109 -456.28823 0 664600 -456.28823 -456.28823 -0.00066972453 -0.00048921844 -0.00016904014 -0.001350915 -456.28823 0 664700 -456.28823 -456.28823 -1.4671057e-07 -1.5314599e-07 -6.5814629e-08 -2.2117111e-07 -456.28823 0 664800 -456.28823 -456.28823 8.2936659e-10 -2.1126328e-09 -1.3062006e-08 1.7662738e-08 -456.28823 0 Loop time of 8.71336 on 1 procs for 884 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.279811833 -456.28823063 -456.28823063 Force two-norm initial, final = 1.66616 2.05683e-11 Force max component initial, final = 1.54156 1.44595e-11 Final line search alpha, max atom move = 1 1.44595e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9376 | 6.9376 | 6.9376 | 0.0 | 79.62 Neigh | 0.40883 | 0.40883 | 0.40883 | 0.0 | 4.69 Comm | 0.43449 | 0.43449 | 0.43449 | 0.0 | 4.99 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.022188 | 0.022188 | 0.022188 | 0.0 | 0.25 Other | | 0.9099 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25075 ave 25075 max 25075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25075 Ave neighs/atom = 216.164 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664800 -456.45776 -456.45776 -354.41447 291.29725 332.21163 -1686.7523 -456.45776 0 664900 -456.46453 -456.46453 -129.27297 -62.488849 -181.92819 -143.40188 -456.46453 0 665000 -456.46466 -456.46466 0.74107423 0.18514044 -1.8798891 3.9179713 -456.46466 0 665100 -456.46466 -456.46466 0.049939203 -0.060938547 0.11059896 0.10015719 -456.46466 0 665200 -456.46466 -456.46466 -0.38530162 -0.53134545 -0.45404716 -0.17051224 -456.46466 0 665300 -456.46466 -456.46466 -0.039574034 -0.054213359 -0.040327655 -0.024181088 -456.46466 0 665400 -456.46466 -456.46466 -0.01351815 0.011517664 -0.012939053 -0.039133059 -456.46466 0 665500 -456.46466 -456.46466 -0.00028657824 -0.00034555047 -0.00028475697 -0.00022942728 -456.46466 0 665600 -456.46466 -456.46466 2.2693005e-08 4.7268082e-07 -4.1460302e-07 1.0001217e-08 -456.46466 0 665700 -456.46466 -456.46466 7.6597075e-09 2.4791787e-08 2.1013805e-09 -3.9140447e-09 -456.46466 0 665764 -456.46466 -456.46466 1.612957e-08 5.3597212e-09 2.9047824e-08 1.3981165e-08 -456.46466 0 Loop time of 9.88286 on 1 procs for 964 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 = -456.457757747 -456.464659085 -456.464659085 Force two-norm initial, final = 1.49812 2.75007e-11 Force max component initial, final = 1.38018 2.37615e-11 Final line search alpha, max atom move = 1 2.37615e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.736 | 7.736 | 7.736 | 0.0 | 78.28 Neigh | 0.75924 | 0.75924 | 0.75924 | 0.0 | 7.68 Comm | 0.36491 | 0.36491 | 0.36491 | 0.0 | 3.69 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.0018318 | 0.0018318 | 0.0018318 | 0.0 | 0.02 Other | | 1.021 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4794 ave 4794 max 4794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 Neighbor list builds = 160 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665764 -456.60691 -456.60691 -230.52586 205.72138 425.44793 -1322.7469 -456.60691 0 665800 -456.61123 -456.61123 -93.279294 -170.62987 -64.767993 -44.440019 -456.61123 0 665900 -456.61153 -456.61153 -19.450357 -22.330126 -20.629703 -15.391244 -456.61153 0 666000 -456.61153 -456.61153 -2.3802149 -6.0426695 -2.7504071 1.6524318 -456.61153 0 666100 -456.61153 -456.61153 -0.18282959 -2.2183723 -0.74670922 2.4165927 -456.61153 0 666200 -456.61153 -456.61153 1.6268565 1.7358313 1.0099929 2.1347454 -456.61153 0 666300 -456.61153 -456.61153 0.20001816 0.78378974 0.17364521 -0.35738047 -456.61153 0 666400 -456.61153 -456.61153 0.89254562 1.1007859 0.57399265 1.0028583 -456.61153 0 666500 -456.61153 -456.61153 0.5042457 0.95848423 0.50207845 0.052174409 -456.61153 0 666600 -456.61153 -456.61153 0.023770034 0.029293143 0.032907427 0.0091095311 -456.61153 0 666648 -456.61153 -456.61153 0.0027598934 0.0062556735 -0.0044727469 0.0064967538 -456.61153 0 Loop time of 8.84062 on 1 procs for 884 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.606908117 -456.611534874 -456.611534874 Force two-norm initial, final = 1.20997 8.3135e-06 Force max component initial, final = 1.08208 5.31587e-06 Final line search alpha, max atom move = 1 5.31587e-06 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5059 | 7.5059 | 7.5059 | 0.0 | 84.90 Neigh | 0.55729 | 0.55729 | 0.55729 | 0.0 | 6.30 Comm | 0.17034 | 0.17034 | 0.17034 | 0.0 | 1.93 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.00 Modify | 0.0017383 | 0.0017383 | 0.0017383 | 0.0 | 0.02 Other | | 0.605 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4785 ave 4785 max 4785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666648 -456.71834 -456.71834 -93.434507 116.83228 540.37675 -937.51256 -456.71834 0 666700 -456.72075 -456.72075 -34.002381 -92.508434 -80.129042 70.630334 -456.72075 0 666800 -456.7209 -456.7209 0.19473843 1.559522 2.5490718 -3.5243785 -456.7209 0 666900 -456.7209 -456.7209 -1.3752723 1.7131881 -5.3929913 -0.44601379 -456.7209 0 667000 -456.7209 -456.7209 -0.19602187 -0.083999335 -0.10757067 -0.39649561 -456.7209 0 667100 -456.7209 -456.7209 -0.012950917 -0.01608559 -0.010968409 -0.011798752 -456.7209 0 667137 -456.7209 -456.7209 0.045652052 0.014615964 0.03677758 0.085562613 -456.7209 0 Loop time of 5.15374 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 = -456.718337267 -456.720899558 -456.720899558 Force two-norm initial, final = 0.931888 7.74467e-05 Force max component initial, final = 0.766823 6.99979e-05 Final line search alpha, max atom move = 1 6.99979e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1263 | 4.1263 | 4.1263 | 0.0 | 80.06 Neigh | 0.545 | 0.545 | 0.545 | 0.0 | 10.57 Comm | 0.1384 | 0.1384 | 0.1384 | 0.0 | 2.69 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.02 Other | | 0.3428 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667137 -456.78652 -456.78652 -136.22771 -194.09249 350.84379 -565.43442 -456.78652 0 667200 -456.78743 -456.78743 5.1821888 -15.041099 20.662926 9.9247397 -456.78743 0 667300 -456.78746 -456.78746 -0.11655813 8.2854548 -0.32592845 -8.3092008 -456.78746 0 667400 -456.78746 -456.78746 -0.16645616 -0.34384446 0.3503456 -0.50586961 -456.78746 0 667500 -456.78746 -456.78746 0.033559321 -0.18683575 -0.072994604 0.36050832 -456.78746 0 667600 -456.78746 -456.78746 4.0852675e-05 9.0022734e-05 -2.5838211e-05 5.8373501e-05 -456.78746 0 667700 -456.78746 -456.78746 2.3292452e-05 3.4164276e-05 9.2061934e-06 2.6506888e-05 -456.78746 0 667800 -456.78746 -456.78746 -4.6459776e-09 -3.6041487e-08 6.4055267e-08 -4.1951713e-08 -456.78746 0 667900 -456.78746 -456.78746 -5.1491792e-09 -6.2811089e-09 -8.3998234e-09 -7.6660533e-10 -456.78746 0 667944 -456.78746 -456.78746 2.495197e-09 -1.4160301e-09 -6.3882655e-10 9.5404476e-09 -456.78746 0 Loop time of 7.86512 on 1 procs for 807 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 = -456.786520147 -456.787461972 -456.787461972 Force two-norm initial, final = 0.593013 1.12145e-11 Force max component initial, final = 0.462442 7.80327e-12 Final line search alpha, max atom move = 1 7.80327e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6198 | 6.6198 | 6.6198 | 0.0 | 84.17 Neigh | 0.3697 | 0.3697 | 0.3697 | 0.0 | 4.70 Comm | 0.22419 | 0.22419 | 0.22419 | 0.0 | 2.85 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.0016408 | 0.0016408 | 0.0016408 | 0.0 | 0.02 Other | | 0.6494 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667944 -456.80936 -456.80936 -47.308745 -456.3959 516.53605 -202.06638 -456.80936 0 668000 -456.80957 -456.80957 -1.7298599 0.33013655 -1.8535568 -3.6661593 -456.80957 0 668100 -456.80957 -456.80957 0.14207433 0.173116 0.39757325 -0.14446627 -456.80957 0 668200 -456.80957 -456.80957 -0.17341714 -0.09085898 -0.043493556 -0.38589888 -456.80957 0 668300 -456.80957 -456.80957 0.0047870709 -0.083676522 0.019078515 0.078959219 -456.80957 0 668400 -456.80957 -456.80957 -0.0022418595 -0.0046603168 -0.0020511026 -1.4159001e-05 -456.80957 0 668500 -456.80957 -456.80957 -3.0713692e-05 -9.173208e-05 0.00017072041 -0.00017112941 -456.80957 0 668600 -456.80957 -456.80957 -1.2671261e-05 2.3314247e-05 -2.8614742e-05 -3.2713288e-05 -456.80957 0 668700 -456.80957 -456.80957 -1.5426309e-07 -4.3444736e-08 -1.6369847e-07 -2.5564608e-07 -456.80957 0 668760 -456.80957 -456.80957 -9.4119213e-08 -1.913453e-07 -4.0705261e-09 -8.6941813e-08 -456.80957 0 Loop time of 7.74342 on 1 procs for 816 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 = -456.809362441 -456.809572554 -456.809572554 Force two-norm initial, final = 0.590766 1.72774e-10 Force max component initial, final = 0.422417 1.56505e-10 Final line search alpha, max atom move = 1 1.56505e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5166 | 6.5166 | 6.5166 | 0.0 | 84.16 Neigh | 0.057393 | 0.057393 | 0.057393 | 0.0 | 0.74 Comm | 0.31977 | 0.31977 | 0.31977 | 0.0 | 4.13 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.04279 | 0.04279 | 0.04279 | 0.0 | 0.55 Other | | 0.8066 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668760 -456.79203 -456.79203 0.41747141 -693.0991 582.41186 111.93965 -456.79203 0 668800 -456.79224 -456.79224 2.6110156 5.3800492 -8.724827 11.177825 -456.79224 0 668900 -456.79224 -456.79224 0.030605806 -0.34488435 0.16880536 0.26789641 -456.79224 0 669000 -456.79224 -456.79224 0.1985296 -0.21078281 0.51486286 0.29150876 -456.79224 0 669100 -456.79224 -456.79224 0.032548884 -0.0031568562 0.073632471 0.027171037 -456.79224 0 669200 -456.79224 -456.79224 3.4693248e-05 3.3168563e-05 4.0572737e-05 3.0338446e-05 -456.79224 0 669300 -456.79224 -456.79224 1.362494e-07 5.759466e-07 2.5431558e-08 -1.9262996e-07 -456.79224 0 669400 -456.79224 -456.79224 3.113641e-08 2.6178969e-08 3.6790497e-10 6.6862354e-08 -456.79224 0 669418 -456.79224 -456.79224 5.218123e-08 5.1629698e-08 5.4442849e-08 5.0471142e-08 -456.79224 0 Loop time of 6.21773 on 1 procs for 658 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 = -456.792030091 -456.79224091 -456.79224091 Force two-norm initial, final = 0.747903 1.03143e-10 Force max component initial, final = 0.566792 4.45101e-11 Final line search alpha, max atom move = 1 4.45101e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.339 | 5.339 | 5.339 | 0.0 | 85.87 Neigh | 0.072751 | 0.072751 | 0.072751 | 0.0 | 1.17 Comm | 0.24188 | 0.24188 | 0.24188 | 0.0 | 3.89 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0012984 | 0.0012984 | 0.0012984 | 0.0 | 0.02 Other | | 0.5625 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669418 -456.74285 -456.74285 1.9651368 -950.98731 556.61995 400.26277 -456.74285 0 669500 -456.74356 -456.74356 -6.4372963 -8.7160455 -5.7351604 -4.8606831 -456.74356 0 669600 -456.74356 -456.74356 -1.5154733 -5.9447049 2.4166481 -1.0183631 -456.74356 0 669700 -456.74357 -456.74357 -0.41319048 0.65955169 -0.0095823233 -1.8895408 -456.74357 0 669800 -456.74357 -456.74357 0.084357574 0.0020848944 -0.085964964 0.33695279 -456.74357 0 669848 -456.74357 -456.74357 -0.072570045 -0.080027774 -0.078111489 -0.059570874 -456.74357 0 Loop time of 4.17815 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 = -456.742846055 -456.743565323 -456.743565323 Force two-norm initial, final = 0.967828 0.000104171 Force max component initial, final = 0.777685 6.54688e-05 Final line search alpha, max atom move = 1 6.54688e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6105 | 3.6105 | 3.6105 | 0.0 | 86.41 Neigh | 0.1244 | 0.1244 | 0.1244 | 0.0 | 2.98 Comm | 0.11749 | 0.11749 | 0.11749 | 0.0 | 2.81 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.021202 | 0.021202 | 0.021202 | 0.0 | 0.51 Other | | 0.3044 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669848 -456.67177 -456.67177 144.37833 -872.14981 609.64519 695.63963 -456.67177 0 669900 -456.67309 -456.67309 -24.42575 -0.73391178 -34.306238 -38.237101 -456.67309 0 670000 -456.67313 -456.67313 -2.4507708 -3.6982988 3.3693221 -7.0233356 -456.67313 0 670100 -456.67313 -456.67313 -0.16626453 1.0199981 0.59136408 -2.1101558 -456.67313 0 670200 -456.67313 -456.67313 0.23401532 -0.65776683 0.23380881 1.126004 -456.67313 0 670287 -456.67313 -456.67313 0.001705553 0.0052264107 0.0042940478 -0.0044037995 -456.67313 0 Loop time of 4.64294 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 = -456.671769338 -456.673134282 -456.673134282 Force two-norm initial, final = 1.05775 1.23419e-05 Force max component initial, final = 0.713217 4.27586e-06 Final line search alpha, max atom move = 1 4.27586e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5075 | 3.5075 | 3.5075 | 0.0 | 75.54 Neigh | 0.57093 | 0.57093 | 0.57093 | 0.0 | 12.30 Comm | 0.12707 | 0.12707 | 0.12707 | 0.0 | 2.74 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.00 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.02 Other | | 0.4364 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 108 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670287 -456.58932 -456.58932 172.76105 -842.80183 558.03488 803.05009 -456.58932 0 670300 -456.59076 -456.59076 -39.53726 88.545238 -76.216957 -130.94006 -456.59076 0 670400 -456.591 -456.591 -4.3500063 7.560898 1.9762473 -22.587164 -456.591 0 670500 -456.591 -456.591 -1.1742383 0.21828536 -3.4075524 -0.33344784 -456.591 0 670600 -456.591 -456.591 -0.083154365 0.028474336 -0.1093544 -0.16858304 -456.591 0 670700 -456.591 -456.591 -0.0017842097 -0.0013472005 -0.0012657562 -0.0027396725 -456.591 0 670800 -456.591 -456.591 1.2835478e-05 1.9947969e-05 7.2835051e-06 1.1274961e-05 -456.591 0 670900 -456.591 -456.591 1.2366962e-09 2.4678369e-08 7.0631106e-09 -2.8031391e-08 -456.591 0 670974 -456.591 -456.591 -2.1603311e-09 -1.070403e-09 -3.1141695e-09 -2.2964208e-09 -456.591 0 Loop time of 6.71925 on 1 procs for 687 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 = -456.589320227 -456.591002826 -456.591002826 Force two-norm initial, final = 1.07889 7.18696e-12 Force max component initial, final = 0.689275 2.54659e-12 Final line search alpha, max atom move = 1 2.54659e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5432 | 5.5432 | 5.5432 | 0.0 | 82.50 Neigh | 0.3245 | 0.3245 | 0.3245 | 0.0 | 4.83 Comm | 0.22202 | 0.22202 | 0.22202 | 0.0 | 3.30 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.021703 | 0.021703 | 0.021703 | 0.0 | 0.32 Other | | 0.6076 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670974 -456.50611 -456.50611 209.59812 -678.14863 485.96168 820.9813 -456.50611 0 671000 -456.50762 -456.50762 -5.8776753 0.52430207 -8.3364004 -9.8209274 -456.50762 0 671100 -456.50777 -456.50777 1.2973663 1.1017689 2.0236678 0.7666621 -456.50777 0 671200 -456.50777 -456.50777 0.47583913 0.60352028 -0.94598955 1.7699867 -456.50777 0 671300 -456.50777 -456.50777 0.14167769 0.21441489 0.05481945 0.15579874 -456.50777 0 671400 -456.50777 -456.50777 0.004474591 -0.0031163633 -0.0018836103 0.018423746 -456.50777 0 671500 -456.50777 -456.50777 5.4286842e-07 5.768136e-07 3.2144433e-07 7.3034733e-07 -456.50777 0 671600 -456.50777 -456.50777 5.4086326e-08 -1.3358743e-07 3.9355285e-07 -9.770644e-08 -456.50777 0 671666 -456.50777 -456.50777 -6.8352192e-11 6.54032e-09 7.5873987e-09 -1.4332775e-08 -456.50777 0 Loop time of 6.81302 on 1 procs for 692 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 = -456.506112903 -456.50777016 -456.50777016 Force two-norm initial, final = 0.983336 1.83478e-11 Force max component initial, final = 0.671497 1.17221e-11 Final line search alpha, max atom move = 1 1.17221e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6415 | 5.6415 | 5.6415 | 0.0 | 82.80 Neigh | 0.22978 | 0.22978 | 0.22978 | 0.0 | 3.37 Comm | 0.22305 | 0.22305 | 0.22305 | 0.0 | 3.27 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0014136 | 0.0014136 | 0.0014136 | 0.0 | 0.02 Other | | 0.717 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671666 -456.43162 -456.43162 161.14182 -612.52729 361.61511 734.33766 -456.43162 0 671700 -456.43284 -456.43284 10.931259 80.61712 -71.4615 23.638158 -456.43284 0 671800 -456.43291 -456.43291 -2.7440333 -5.3898181 -0.8048785 -2.0374034 -456.43291 0 671900 -456.43291 -456.43291 -1.7610118 -0.66810324 -4.4059044 -0.20902793 -456.43291 0 672000 -456.43291 -456.43291 1.0273778 1.1043571 0.53396591 1.4438105 -456.43291 0 672100 -456.43291 -456.43291 -0.0010245289 0.0049782217 -0.0036010905 -0.0044507178 -456.43291 0 672200 -456.43291 -456.43291 -0.00020550652 0.0032620317 -0.0047684389 0.00088988761 -456.43291 0 672300 -456.43291 -456.43291 1.131577e-05 1.7093103e-05 1.3208395e-05 3.6458132e-06 -456.43291 0 672384 -456.43291 -456.43291 -5.1647032e-08 2.2428363e-06 1.9169061e-06 -4.3146835e-06 -456.43291 0 Loop time of 6.93192 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 = -456.431615459 -456.432910441 -456.432910441 Force two-norm initial, final = 0.859626 4.55313e-09 Force max component initial, final = 0.600704 3.52919e-09 Final line search alpha, max atom move = 1 3.52919e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9626 | 5.9626 | 5.9626 | 0.0 | 86.02 Neigh | 0.16553 | 0.16553 | 0.16553 | 0.0 | 2.39 Comm | 0.23469 | 0.23469 | 0.23469 | 0.0 | 3.39 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0013978 | 0.0013978 | 0.0013978 | 0.0 | 0.02 Other | | 0.5674 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672384 -456.3718 -456.3718 36.048576 -556.56564 255.20081 409.51056 -456.3718 0 672400 -456.37247 -456.37247 -9.91819 -19.886578 -5.8256912 -4.0423006 -456.37247 0 672500 -456.37257 -456.37257 -0.3671143 -1.5114569 0.58536584 -0.17525181 -456.37257 0 672600 -456.37257 -456.37257 -0.77366484 -0.85681472 -0.38845482 -1.075725 -456.37257 0 672700 -456.37257 -456.37257 0.1354426 0.40023017 -0.11320797 0.1193056 -456.37257 0 672800 -456.37257 -456.37257 0.043454897 -0.0060107515 0.1193569 0.017018548 -456.37257 0 672900 -456.37257 -456.37257 -0.00017515199 0.0002359446 1.8194085e-05 -0.00077959466 -456.37257 0 673000 -456.37257 -456.37257 -3.8057173e-08 -8.2440981e-08 1.6524512e-08 -4.8255049e-08 -456.37257 0 673100 -456.37257 -456.37257 -1.4499566e-08 -4.1261132e-08 -1.2328258e-08 1.0090693e-08 -456.37257 0 673117 -456.37257 -456.37257 7.1928719e-09 1.2500222e-08 -2.2915225e-10 9.3075462e-09 -456.37257 0 Loop time of 7.01074 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 = -456.371801616 -456.37257095 -456.37257095 Force two-norm initial, final = 0.620669 1.34845e-11 Force max component initial, final = 0.455328 1.0229e-11 Final line search alpha, max atom move = 1 1.0229e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8989 | 5.8989 | 5.8989 | 0.0 | 84.14 Neigh | 0.14952 | 0.14952 | 0.14952 | 0.0 | 2.13 Comm | 0.21062 | 0.21062 | 0.21062 | 0.0 | 3.00 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0014458 | 0.0014458 | 0.0014458 | 0.0 | 0.02 Other | | 0.7499 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673117 -456.33056 -456.33056 -2.8092413 -336.13881 185.59325 142.11784 -456.33056 0 673200 -456.33086 -456.33086 5.109796 12.014409 13.280406 -9.9654265 -456.33086 0 673300 -456.33087 -456.33087 -2.5589435 -2.7964561 -2.8847625 -1.995612 -456.33087 0 673400 -456.33087 -456.33087 3.0200703 10.826767 0.34637703 -2.112933 -456.33087 0 673500 -456.33088 -456.33088 -0.69337141 -0.70882743 -0.60953584 -0.76175095 -456.33088 0 673600 -456.33088 -456.33088 -0.0013698824 0.034375235 -0.023811864 -0.014673018 -456.33088 0 673700 -456.33088 -456.33088 0.0001335747 -0.0002504179 4.0484078e-05 0.00061065792 -456.33088 0 673800 -456.33088 -456.33088 -1.3504165e-06 2.1282682e-05 -1.2423104e-05 -1.2910827e-05 -456.33088 0 673900 -456.33088 -456.33088 -3.8057533e-09 -6.6615031e-09 -1.0015675e-08 5.2599184e-09 -456.33088 0 674000 -456.33088 -456.33088 -7.6098793e-10 -5.5060263e-09 1.1518278e-09 2.0712347e-09 -456.33088 0 674050 -456.33088 -456.33088 6.3082897e-09 -4.406368e-10 9.3378532e-09 1.0027653e-08 -456.33088 0 Loop time of 9.03502 on 1 procs for 933 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.330557962 -456.330875246 -456.330875246 Force two-norm initial, final = 0.350065 1.16171e-11 Force max component initial, final = 0.275014 8.20392e-12 Final line search alpha, max atom move = 1 8.20392e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7475 | 7.7475 | 7.7475 | 0.0 | 85.75 Neigh | 0.25934 | 0.25934 | 0.25934 | 0.0 | 2.87 Comm | 0.23095 | 0.23095 | 0.23095 | 0.0 | 2.56 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.018111 | 0.018111 | 0.018111 | 0.0 | 0.20 Other | | 0.7787 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674050 -456.31 -456.31 -14.217949 -167.67173 12.605174 112.41271 -456.31 0 674100 -456.31007 -456.31007 -5.285905 0.64143585 -14.913825 -1.5853261 -456.31007 0 674200 -456.31007 -456.31007 -1.226699 2.9161299 -1.9799476 -4.6162792 -456.31007 0 674300 -456.31007 -456.31007 -1.0594969 -1.1914321 -1.0637952 -0.92326335 -456.31007 0 674400 -456.31007 -456.31007 0.1407632 0.16942611 0.040917735 0.21194575 -456.31007 0 674496 -456.31007 -456.31007 -0.0034288199 0.034967784 -0.028897562 -0.016356682 -456.31007 0 Loop time of 4.24039 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 = -456.309995276 -456.310070261 -456.310070261 Force two-norm initial, final = 0.172211 4.01957e-05 Force max component initial, final = 0.137182 2.86104e-05 Final line search alpha, max atom move = 1 2.86104e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6465 | 3.6465 | 3.6465 | 0.0 | 86.00 Neigh | 0.077923 | 0.077923 | 0.077923 | 0.0 | 1.84 Comm | 0.1179 | 0.1179 | 0.1179 | 0.0 | 2.78 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.02 Other | | 0.397 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674496 -456.31265 -456.31265 -158.68724 -62.794884 -30.497405 -382.76942 -456.31265 0 674500 -456.31269 -456.31269 -120.8704 -20.687912 -223.78197 -118.14131 -456.31269 0 674600 -456.31279 -456.31279 7.4851725 -1.8259955 9.2757392 15.005774 -456.31279 0 674700 -456.3128 -456.3128 0.62054073 2.1671351 -2.1454707 1.8399578 -456.3128 0 674800 -456.3128 -456.3128 -1.6838665 1.7767016 -5.5688695 -1.2594317 -456.3128 0 674900 -456.3128 -456.3128 -0.0088964985 -0.0030554571 0.088760632 -0.11239467 -456.3128 0 675000 -456.3128 -456.3128 0.10787813 0.054355564 0.22907273 0.040206089 -456.3128 0 675100 -456.3128 -456.3128 -0.026104045 -0.040794902 0.025622411 -0.063139643 -456.3128 0 675200 -456.3128 -456.3128 0.00024675134 0.004359974 -0.010952955 0.0073332348 -456.3128 0 675259 -456.3128 -456.3128 -1.1383061e-06 -6.8992902e-07 -6.0086948e-07 -2.1241198e-06 -456.3128 0 Loop time of 7.44243 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 = -456.312648305 -456.312800125 -456.312800125 Force two-norm initial, final = 0.32039 3.65616e-08 Force max component initial, final = 0.313164 7.83475e-09 Final line search alpha, max atom move = 1 7.83475e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2783 | 6.2783 | 6.2783 | 0.0 | 84.36 Neigh | 0.21881 | 0.21881 | 0.21881 | 0.0 | 2.94 Comm | 0.27052 | 0.27052 | 0.27052 | 0.0 | 3.63 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.00 Modify | 0.021908 | 0.021908 | 0.021908 | 0.0 | 0.29 Other | | 0.6526 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675259 -456.3394 -456.3394 -115.93306 137.97503 -134.26152 -351.51269 -456.3394 0 675300 -456.33962 -456.33962 -2.0144796 5.9401777 -3.8563552 -8.1272612 -456.33962 0 675400 -456.33964 -456.33964 -1.8759767 -4.371073 1.9229284 -3.1797856 -456.33964 0 675500 -456.33964 -456.33964 0.68726951 0.87503238 -0.68911512 1.8758913 -456.33964 0 675600 -456.33964 -456.33964 0.44398841 -0.20630503 0.94322244 0.59504782 -456.33964 0 675700 -456.33964 -456.33964 0.00085972767 0.0014024814 0.0077880717 -0.0066113701 -456.33964 0 675795 -456.33964 -456.33964 -0.00043326898 -0.0011701315 2.4694719e-05 -0.00015437017 -456.33964 0 Loop time of 5.27507 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 = -456.339395118 -456.339639125 -456.339639125 Force two-norm initial, final = 0.338117 1.03424e-06 Force max component initial, final = 0.287555 9.57111e-07 Final line search alpha, max atom move = 1 9.57111e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4618 | 4.4618 | 4.4618 | 0.0 | 84.58 Neigh | 0.23706 | 0.23706 | 0.23706 | 0.0 | 4.49 Comm | 0.12831 | 0.12831 | 0.12831 | 0.0 | 2.43 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.00 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.02 Other | | 0.4467 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675795 -456.38727 -456.38727 -65.528389 470.24473 -199.74866 -467.08124 -456.38727 0 675800 -456.38764 -456.38764 -116.59226 -65.981204 -167.30108 -116.49449 -456.38764 0 675900 -456.38782 -456.38782 -4.865885 -4.8064294 8.5527086 -18.343934 -456.38782 0 676000 -456.38782 -456.38782 0.13252478 0.60887489 0.63373192 -0.84503247 -456.38782 0 676100 -456.38782 -456.38782 0.018831116 0.42417082 -0.022766873 -0.3449106 -456.38782 0 676200 -456.38782 -456.38782 0.0098406978 -0.098432514 0.054398481 0.073556127 -456.38782 0 676300 -456.38782 -456.38782 0.069456757 0.096232519 0.056664734 0.05547302 -456.38782 0 676312 -456.38782 -456.38782 -0.0059301638 -0.0092710002 -0.0015135017 -0.0070059895 -456.38782 0 Loop time of 5.11838 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -456.387267072 -456.387819993 -456.387819993 Force two-norm initial, final = 0.580791 1.07839e-05 Force max component initial, final = 0.384656 7.58205e-06 Final line search alpha, max atom move = 0.5 3.79103e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3195 | 4.3195 | 4.3195 | 0.0 | 84.39 Neigh | 0.2373 | 0.2373 | 0.2373 | 0.0 | 4.64 Comm | 0.086854 | 0.086854 | 0.086854 | 0.0 | 1.70 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.02 Other | | 0.4735 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676312 -456.45238 -456.45238 -195.39004 621.26626 -317.86151 -889.57489 -456.45238 0 676400 -456.45376 -456.45376 -4.8054087 -12.695766 18.011322 -19.731782 -456.45376 0 676500 -456.4538 -456.4538 2.1290111 -10.480467 5.4445807 11.42292 -456.4538 0 676600 -456.45381 -456.45381 1.3599311 0.60346662 1.1987562 2.2775704 -456.45381 0 676700 -456.45381 -456.45381 0.0088287756 0.36741722 -0.14004503 -0.20088587 -456.45381 0 676800 -456.45381 -456.45381 -0.010217676 -0.00077662397 0.00044301265 -0.030319418 -456.45381 0 676866 -456.45381 -456.45381 0.00089842595 0.00065363136 0.0025782058 -0.00053655934 -456.45381 0 Loop time of 5.63173 on 1 procs for 554 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 = -456.452377765 -456.453806504 -456.453806504 Force two-norm initial, final = 0.942878 2.23057e-06 Force max component initial, final = 0.727632 2.10883e-06 Final line search alpha, max atom move = 1 2.10883e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2477 | 4.2477 | 4.2477 | 0.0 | 75.42 Neigh | 0.39993 | 0.39993 | 0.39993 | 0.0 | 7.10 Comm | 0.26659 | 0.26659 | 0.26659 | 0.0 | 4.73 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.02 Other | | 0.7162 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676866 -456.53037 -456.53037 -283.0621 536.58771 -442.39865 -943.37536 -456.53037 0 676900 -456.53216 -456.53216 -95.512124 -234.42762 -31.989781 -20.118973 -456.53216 0 677000 -456.53231 -456.53231 -1.3417381 -10.031547 7.7112277 -1.704895 -456.53231 0 677100 -456.53232 -456.53232 -0.56867883 -3.0083929 0.44712763 0.85522882 -456.53232 0 677200 -456.53232 -456.53232 0.35989308 -0.56834173 0.098137048 1.5498839 -456.53232 0 677300 -456.53232 -456.53232 0.052809118 -0.013811003 0.26106699 -0.088828629 -456.53232 0 677400 -456.53232 -456.53232 0.012776256 -0.0023855455 0.03502499 0.0056893248 -456.53232 0 677500 -456.53232 -456.53232 0.068577507 0.050688743 0.067085843 0.087957936 -456.53232 0 677600 -456.53232 -456.53232 1.1912053e-05 -0.0001532434 0.00019080184 -1.8222833e-06 -456.53232 0 677700 -456.53232 -456.53232 1.1051273e-07 4.8015931e-08 2.0441365e-07 7.910861e-08 -456.53232 0 677745 -456.53232 -456.53232 -1.7947062e-07 -1.9940175e-07 -2.7695793e-07 -6.205218e-08 -456.53232 0 Loop time of 8.58254 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.530373794 -456.532318335 -456.532318335 Force two-norm initial, final = 0.983834 3.00801e-10 Force max component initial, final = 0.771545 2.265e-10 Final line search alpha, max atom move = 1 2.265e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1688 | 7.1688 | 7.1688 | 0.0 | 83.53 Neigh | 0.31154 | 0.31154 | 0.31154 | 0.0 | 3.63 Comm | 0.34658 | 0.34658 | 0.34658 | 0.0 | 4.04 Output | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.00 Modify | 0.02203 | 0.02203 | 0.02203 | 0.0 | 0.26 Other | | 0.7332 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677745 -456.61416 -456.61416 -103.97892 883.70454 -478.14357 -717.49774 -456.61416 0 677800 -456.61567 -456.61567 -18.766351 -33.973199 -8.4922503 -13.833604 -456.61567 0 677900 -456.61572 -456.61572 3.464339 6.9163801 -0.80204231 4.2786793 -456.61572 0 678000 -456.61572 -456.61572 0.6895148 0.74097 0.6293581 0.69821629 -456.61572 0 678100 -456.61572 -456.61572 0.80481994 0.22557495 1.443954 0.74493087 -456.61572 0 678200 -456.61572 -456.61572 0.026281913 0.055990606 -0.08195033 0.10480546 -456.61572 0 678300 -456.61572 -456.61572 0.00076026382 0.0025480119 -0.00075455051 0.00048733005 -456.61572 0 678400 -456.61572 -456.61572 0.00014552315 0.0007507049 -0.00040898247 9.4847024e-05 -456.61572 0 678500 -456.61572 -456.61572 -1.3455856e-05 -3.1810667e-05 -2.7328911e-05 1.877201e-05 -456.61572 0 678585 -456.61572 -456.61572 6.9039682e-09 8.1264602e-09 4.3484866e-09 8.2369578e-09 -456.61572 0 Loop time of 8.11214 on 1 procs for 840 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.614164825 -456.615717227 -456.615717227 Force two-norm initial, final = 1.03228 1.54881e-11 Force max component initial, final = 0.722607 6.73627e-12 Final line search alpha, max atom move = 1 6.73627e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9366 | 6.9366 | 6.9366 | 0.0 | 85.51 Neigh | 0.22363 | 0.22363 | 0.22363 | 0.0 | 2.76 Comm | 0.14768 | 0.14768 | 0.14768 | 0.0 | 1.82 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.038383 | 0.038383 | 0.038383 | 0.0 | 0.47 Other | | 0.7655 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678585 -456.69311 -456.69311 -157.60815 840.90469 -566.27773 -747.4514 -456.69311 0 678600 -456.69446 -456.69446 -49.713787 -84.845435 -131.45736 67.161433 -456.69446 0 678700 -456.69468 -456.69468 -6.3497423 3.199865 -8.8304031 -13.418689 -456.69468 0 678800 -456.69468 -456.69468 -4.2339837 -1.4427909 -7.0968546 -4.1623056 -456.69468 0 678900 -456.69468 -456.69468 0.10751329 -0.32197819 1.6514749 -1.0069569 -456.69468 0 679000 -456.69468 -456.69468 -0.09344319 0.025188018 -0.052422149 -0.25309544 -456.69468 0 679100 -456.69468 -456.69468 0.0049463556 0.006177551 0.012195287 -0.0035337711 -456.69468 0 679200 -456.69468 -456.69468 6.5732101e-05 4.4087322e-05 7.4248596e-05 7.8860386e-05 -456.69468 0 679300 -456.69468 -456.69468 5.4575408e-07 6.7059626e-06 -5.5562991e-06 4.8759876e-07 -456.69468 0 679308 -456.69468 -456.69468 1.4802425e-07 1.2655908e-07 1.7512816e-07 1.4238551e-07 -456.69468 0 Loop time of 7.10415 on 1 procs for 723 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 = -456.693113127 -456.694683714 -456.694683714 Force two-norm initial, final = 1.05062 1.75419e-09 Force max component initial, final = 0.687562 4.6695e-10 Final line search alpha, max atom move = 1 4.6695e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7345 | 5.7345 | 5.7345 | 0.0 | 80.72 Neigh | 0.32687 | 0.32687 | 0.32687 | 0.0 | 4.60 Comm | 0.32192 | 0.32192 | 0.32192 | 0.0 | 4.53 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.021795 | 0.021795 | 0.021795 | 0.0 | 0.31 Other | | 0.6988 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679308 -456.75715 -456.75715 -189.94392 757.05067 -648.26513 -678.61731 -456.75715 0 679400 -456.75838 -456.75838 -1.52397 -6.5218597 2.9978597 -1.04791 -456.75838 0 679500 -456.75838 -456.75838 -4.2887081 -5.8852684 -3.2812938 -3.6995621 -456.75838 0 679600 -456.75838 -456.75838 -0.32147376 0.22354639 0.3210656 -1.5090333 -456.75838 0 679700 -456.75838 -456.75838 -0.89765923 -0.86750042 -0.49185567 -1.3336216 -456.75838 0 679800 -456.75838 -456.75838 -0.26128029 -0.23428272 -0.18744966 -0.36210848 -456.75838 0 679897 -456.75838 -456.75838 0.11198228 0.078337812 0.096035699 0.16157334 -456.75838 0 Loop time of 5.77764 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 = -456.757152106 -456.758383373 -456.758383373 Force two-norm initial, final = 1.00096 0.000172819 Force max component initial, final = 0.61894 0.000132107 Final line search alpha, max atom move = 1 0.000132107 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.809 | 4.809 | 4.809 | 0.0 | 83.23 Neigh | 0.2056 | 0.2056 | 0.2056 | 0.0 | 3.56 Comm | 0.18852 | 0.18852 | 0.18852 | 0.0 | 3.26 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.02 Other | | 0.5732 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679897 -456.79389 -456.79389 -38.942626 823.46264 -605.99815 -334.29237 -456.79389 0 679900 -456.7941 -456.7941 84.022346 95.933237 263.67068 -107.53688 -456.7941 0 680000 -456.79437 -456.79437 0.14311827 -1.0669508 0.060485864 1.4358197 -456.79437 0 680100 -456.79437 -456.79437 1.9218887 2.8328343 1.6289394 1.3038924 -456.79437 0 680200 -456.79437 -456.79437 0.53732973 1.6178195 0.21482256 -0.22065287 -456.79437 0 680300 -456.79437 -456.79437 -0.23889653 -0.37050098 -0.14446473 -0.20172387 -456.79437 0 680378 -456.79437 -456.79437 -0.00030457205 -0.00050292537 -0.0089495615 0.0085387708 -456.79437 0 Loop time of 4.72632 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 = -456.793885592 -456.794368721 -456.794368721 Force two-norm initial, final = 0.884551 2.21379e-05 Force max component initial, final = 0.673162 7.31786e-06 Final line search alpha, max atom move = 1 7.31786e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9109 | 3.9109 | 3.9109 | 0.0 | 82.75 Neigh | 0.18546 | 0.18546 | 0.18546 | 0.0 | 3.92 Comm | 0.22275 | 0.22275 | 0.22275 | 0.0 | 4.71 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.02 Other | | 0.4061 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680378 -456.79331 -456.79331 -28.828746 582.44344 -668.68329 -0.24638426 -456.79331 0 680400 -456.79348 -456.79348 -3.1265276 -2.1546116 -6.5941698 -0.63080157 -456.79348 0 680500 -456.79348 -456.79348 -2.8690897 -5.4484771 -4.7630761 1.6042842 -456.79348 0 680600 -456.79349 -456.79349 -0.21807467 0.094940593 -0.2769403 -0.4722243 -456.79349 0 680700 -456.79349 -456.79349 -0.013092575 0.042681726 -0.020207239 -0.061752213 -456.79349 0 680800 -456.79349 -456.79349 -8.6624611e-06 8.5712777e-05 -0.00010188852 -9.8116353e-06 -456.79349 0 680900 -456.79349 -456.79349 -9.5759424e-09 -8.6376624e-09 -6.6525958e-09 -1.3437569e-08 -456.79349 0 680971 -456.79349 -456.79349 -1.9690286e-09 -2.7864257e-09 -1.6218703e-09 -1.4987899e-09 -456.79349 0 Loop time of 5.61424 on 1 procs for 593 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 = -456.793313771 -456.793485399 -456.793485399 Force two-norm initial, final = 0.725676 4.23771e-12 Force max component initial, final = 0.54662 2.27716e-12 Final line search alpha, max atom move = 1 2.27716e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9043 | 4.9043 | 4.9043 | 0.0 | 87.35 Neigh | 0.071112 | 0.071112 | 0.071112 | 0.0 | 1.27 Comm | 0.13308 | 0.13308 | 0.13308 | 0.0 | 2.37 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.021563 | 0.021563 | 0.021563 | 0.0 | 0.38 Other | | 0.484 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680971 -456.7484 -456.7484 122.40347 491.30486 -562.74482 438.65037 -456.7484 0 681000 -456.74896 -456.74896 -2.526843 3.5240637 -4.6426577 -6.4619348 -456.74896 0 681100 -456.74901 -456.74901 3.1761862 3.7699251 2.2347878 3.5238458 -456.74901 0 681200 -456.74901 -456.74901 -0.20469139 -0.37101302 -0.7179808 0.47491966 -456.74901 0 681300 -456.74901 -456.74901 0.01972049 0.03943675 0.059713951 -0.039989232 -456.74901 0 681400 -456.74901 -456.74901 4.4474233e-05 4.5983576e-05 4.347987e-05 4.3959254e-05 -456.74901 0 681500 -456.74901 -456.74901 8.9188772e-07 5.6135535e-06 -1.0982722e-06 -1.8396181e-06 -456.74901 0 681551 -456.74901 -456.74901 -3.625765e-08 -5.684028e-08 -4.7788451e-08 -4.1442192e-09 -456.74901 0 Loop time of 5.60197 on 1 procs for 580 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 = -456.748404196 -456.7490066 -456.7490066 Force two-norm initial, final = 0.719806 6.20706e-11 Force max component initial, final = 0.460012 4.64584e-11 Final line search alpha, max atom move = 1 4.64584e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7449 | 4.7449 | 4.7449 | 0.0 | 84.70 Neigh | 0.2239 | 0.2239 | 0.2239 | 0.0 | 4.00 Comm | 0.11323 | 0.11323 | 0.11323 | 0.0 | 2.02 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.021583 | 0.021583 | 0.021583 | 0.0 | 0.39 Other | | 0.4981 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681551 -456.65731 -456.65731 183.95312 186.91738 -515.82167 880.76365 -456.65731 0 681600 -456.65918 -456.65918 -5.8454496 0.87747845 -0.42006363 -17.993764 -456.65918 0 681700 -456.65925 -456.65925 3.1330394 10.021239 -3.2451152 2.6229944 -456.65925 0 681800 -456.65925 -456.65925 -0.21203775 -0.21486382 0.017872195 -0.43912163 -456.65925 0 681900 -456.65925 -456.65925 -0.32573816 -0.34095653 -0.4452854 -0.19097254 -456.65925 0 681984 -456.65925 -456.65925 0.0027040373 0.0053645661 0.0013511836 0.0013963621 -456.65925 0 Loop time of 4.26171 on 1 procs for 433 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 = -456.65730588 -456.659248134 -456.659248134 Force two-norm initial, final = 0.884144 5.76633e-06 Force max component initial, final = 0.720025 4.38579e-06 Final line search alpha, max atom move = 1 4.38579e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5287 | 3.5287 | 3.5287 | 0.0 | 82.80 Neigh | 0.2518 | 0.2518 | 0.2518 | 0.0 | 5.91 Comm | 0.15935 | 0.15935 | 0.15935 | 0.0 | 3.74 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.02 Other | | 0.3209 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4794 ave 4794 max 4794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681984 -456.52235 -456.52235 245.57597 -73.075231 -504.17474 1313.9779 -456.52235 0 682000 -456.52589 -456.52589 87.975416 85.384058 50.534654 128.00754 -456.52589 0 682100 -456.52677 -456.52677 1.7049799 11.050416 -4.6379016 -1.2975744 -456.52677 0 682200 -456.52678 -456.52678 -0.64171351 8.5436163 -1.1855833 -9.2831735 -456.52678 0 682300 -456.52679 -456.52679 -0.65246928 -1.5483246 1.9036135 -2.3126968 -456.52679 0 682400 -456.52679 -456.52679 0.018399502 -0.0021180271 0.021588259 0.035728274 -456.52679 0 682500 -456.52679 -456.52679 0.023445048 0.035381424 -0.035457378 0.070411099 -456.52679 0 682600 -456.52679 -456.52679 0.086509594 0.12199719 0.081863976 0.055667618 -456.52679 0 682700 -456.52679 -456.52679 -0.013806531 -0.013852696 -0.029203039 0.0016361407 -456.52679 0 682800 -456.52679 -456.52679 8.8157836e-06 7.6075844e-06 7.0909749e-06 1.1748792e-05 -456.52679 0 682804 -456.52679 -456.52679 -9.8435725e-05 -7.0419743e-05 -0.00011495216 -0.00010993527 -456.52679 0 Loop time of 8.24322 on 1 procs for 820 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.522351978 -456.526788981 -456.526788981 Force two-norm initial, final = 1.20913 1.42497e-07 Force max component initial, final = 1.07429 9.40161e-08 Final line search alpha, max atom move = 1 9.40161e-08 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7668 | 6.7668 | 6.7668 | 0.0 | 82.09 Neigh | 0.5316 | 0.5316 | 0.5316 | 0.0 | 6.45 Comm | 0.2651 | 0.2651 | 0.2651 | 0.0 | 3.22 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.022135 | 0.022135 | 0.022135 | 0.0 | 0.27 Other | | 0.6573 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682804 -456.35383 -456.35383 353.44464 -222.77875 -400.28876 1683.4014 -456.35383 0 682900 -456.36028 -456.36028 3.413938 19.819279 12.073693 -21.651158 -456.36028 0 683000 -456.3603 -456.3603 -1.0797093 0.019633051 -0.72939428 -2.5293667 -456.3603 0 683100 -456.3603 -456.3603 0.29681739 -0.47371756 1.5469048 -0.18273505 -456.3603 0 683200 -456.3603 -456.3603 -0.010895809 0.0034948428 0.01292279 -0.049105061 -456.3603 0 683300 -456.3603 -456.3603 -0.0030467545 -0.011500158 0.0078454757 -0.005485581 -456.3603 0 683367 -456.3603 -456.3603 0.0011020237 -0.0041392801 -0.0016567318 0.009102083 -456.3603 0 Loop time of 5.69327 on 1 procs for 563 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 = -456.353832379 -456.360296375 -456.360296375 Force two-norm initial, final = 1.50075 8.31943e-06 Force max component initial, final = 1.3766 7.44163e-06 Final line search alpha, max atom move = 1 7.44163e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6235 | 4.6235 | 4.6235 | 0.0 | 81.21 Neigh | 0.3379 | 0.3379 | 0.3379 | 0.0 | 5.94 Comm | 0.28328 | 0.28328 | 0.28328 | 0.0 | 4.98 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.02 Other | | 0.4474 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4789 ave 4789 max 4789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683367 -456.16261 -456.16261 597.07627 -267.82046 -235.18041 2294.2297 -456.16261 0 683400 -456.17167 -456.17167 -214.68388 29.343737 -346.75183 -326.64356 -456.17167 0 683500 -456.17231 -456.17231 -24.291353 -30.01511 -27.398555 -15.460394 -456.17231 0 683600 -456.17232 -456.17232 6.339172 4.0604154 1.0434877 13.913613 -456.17232 0 683700 -456.17233 -456.17233 -1.2093336 -1.2203454 -1.0376732 -1.3699822 -456.17233 0 683800 -456.17233 -456.17233 -0.02461472 -0.1969248 0.24422338 -0.12114274 -456.17233 0 683893 -456.17233 -456.17233 0.051127761 0.073657137 0.039297007 0.04042914 -456.17233 0 Loop time of 5.47878 on 1 procs for 526 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 = -456.162608717 -456.172325746 -456.172325746 Force two-norm initial, final = 1.97728 7.75112e-05 Force max component initial, final = 1.87651 6.02787e-05 Final line search alpha, max atom move = 1 6.02787e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2846 | 4.2846 | 4.2846 | 0.0 | 78.20 Neigh | 0.54535 | 0.54535 | 0.54535 | 0.0 | 9.95 Comm | 0.18931 | 0.18931 | 0.18931 | 0.0 | 3.46 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.02 Other | | 0.4584 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683893 -455.96511 -455.96511 588.28047 -393.11534 -91.301089 2249.2578 -455.96511 0 683900 -455.97188 -455.97188 -384.39386 -834.46922 -213.23288 -105.47947 -455.97188 0 684000 -455.97523 -455.97523 4.5883703 4.3189343 5.045182 4.4009948 -455.97523 0 684100 -455.97524 -455.97524 -3.5009307 -1.2886851 -4.7088202 -4.5052867 -455.97524 0 684200 -455.97524 -455.97524 -1.2164495 -1.341468 -1.1862773 -1.1216032 -455.97524 0 684300 -455.97524 -455.97524 0.041540835 0.10741381 0.019506369 -0.0022976735 -455.97524 0 684400 -455.97524 -455.97524 -0.0042395589 -0.0021885826 -0.0083734105 -0.0021566836 -455.97524 0 684485 -455.97524 -455.97524 -2.6161928e-05 2.904366e-05 -3.0729005e-05 -7.6800437e-05 -455.97524 0 Loop time of 5.89993 on 1 procs for 592 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.965107323 -455.975244521 -455.975244521 Force two-norm initial, final = 1.95748 7.30355e-08 Force max component initial, final = 1.84039 6.28299e-08 Final line search alpha, max atom move = 1 6.28299e-08 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8119 | 4.8119 | 4.8119 | 0.0 | 81.56 Neigh | 0.33429 | 0.33429 | 0.33429 | 0.0 | 5.67 Comm | 0.22284 | 0.22284 | 0.22284 | 0.0 | 3.78 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.02 Other | | 0.5295 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684485 -455.76965 -455.76965 493.61683 -590.26158 -113.44565 2184.5577 -455.76965 0 684500 -455.77774 -455.77774 -15.283587 17.827244 80.220342 -143.89835 -455.77774 0 684600 -455.77934 -455.77934 -3.110023 11.553348 -17.055358 -3.8280593 -455.77934 0 684700 -455.77935 -455.77935 6.8104426 -2.0863272 16.365169 6.1524859 -455.77935 0 684800 -455.77935 -455.77935 -0.81755444 -4.1062804 -1.6240907 3.2777078 -455.77935 0 684900 -455.77935 -455.77935 -0.053502187 1.9916467 -0.41216144 -1.7399918 -455.77935 0 685000 -455.77935 -455.77935 0.00041108763 -0.00073892555 -0.0083571519 0.01032934 -455.77935 0 685043 -455.77935 -455.77935 -0.00087664288 -0.029800278 -0.0082184679 0.035388817 -455.77935 0 Loop time of 5.62564 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 = -455.769654144 -455.77935332 -455.77935332 Force two-norm initial, final = 1.94078 3.95102e-05 Force max component initial, final = 1.78811 2.89613e-05 Final line search alpha, max atom move = 1 2.89613e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4821 | 4.4821 | 4.4821 | 0.0 | 79.67 Neigh | 0.36813 | 0.36813 | 0.36813 | 0.0 | 6.54 Comm | 0.29514 | 0.29514 | 0.29514 | 0.0 | 5.25 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.02 Other | | 0.4789 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685043 -455.73623 -455.73623 62.677656 -0.15915349 -160.30679 348.49891 -455.73623 0 685100 -455.73657 -455.73657 9.4047164 1.6191464 19.244788 7.350215 -455.73657 0 685200 -455.73657 -455.73657 -1.7485905 -1.7572474 -0.32136846 -3.1671556 -455.73657 0 685300 -455.73658 -455.73658 0.29127879 0.41218125 0.27195104 0.18970407 -455.73658 0 685400 -455.73658 -455.73658 0.0019091633 0.038817476 -0.086146683 0.053056697 -455.73658 0 685500 -455.73658 -455.73658 -0.015741085 -0.017023832 -0.01887276 -0.011326662 -455.73658 0 685600 -455.73658 -455.73658 0.0036728984 0.0036087746 0.0041846775 0.0032252431 -455.73658 0 685700 -455.73658 -455.73658 -7.5472693e-05 -7.7980217e-05 -6.4482342e-05 -8.3955522e-05 -455.73658 0 685800 -455.73658 -455.73658 9.5159444e-08 -1.0892243e-06 8.1210099e-07 5.6260166e-07 -455.73658 0 685900 -455.73658 -455.73658 4.3674966e-08 5.8103564e-08 8.6756584e-08 -1.3835251e-08 -455.73658 0 685905 -455.73658 -455.73658 -2.2745399e-08 -1.8362005e-08 2.0611994e-08 -7.0486185e-08 -455.73658 0 Loop time of 8.18578 on 1 procs for 862 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.736231669 -455.73657505 -455.73657505 Force two-norm initial, final = 0.334273 6.25978e-11 Force max component initial, final = 0.285352 5.77125e-11 Final line search alpha, max atom move = 1 5.77125e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9312 | 6.9312 | 6.9312 | 0.0 | 84.67 Neigh | 0.19188 | 0.19188 | 0.19188 | 0.0 | 2.34 Comm | 0.30237 | 0.30237 | 0.30237 | 0.0 | 3.69 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.021966 | 0.021966 | 0.021966 | 0.0 | 0.27 Other | | 0.7381 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25053 ave 25053 max 25053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25053 Ave neighs/atom = 215.974 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685905 -455.53648 -455.53648 488.22996 -569.30688 -154.05194 2188.0487 -455.53648 0 686000 -455.54618 -455.54618 -5.5678335 -8.5987409 1.2971807 -9.4019402 -455.54618 0 686100 -455.54629 -455.54629 7.0652696 10.886163 7.9949145 2.314731 -455.54629 0 686200 -455.54629 -455.54629 0.21372975 0.10141905 0.23006716 0.30970305 -455.54629 0 686300 -455.54629 -455.54629 0.0066075056 0.25145168 -0.12010742 -0.11152174 -455.54629 0 686400 -455.54629 -455.54629 0.015205782 -0.047985985 0.062722528 0.030880802 -455.54629 0 686500 -455.54629 -455.54629 6.3090389e-06 0.0002397191 3.1049201e-05 -0.00025184119 -455.54629 0 686600 -455.54629 -455.54629 5.6865911e-06 0.00011313932 1.3974112e-05 -0.00011005365 -455.54629 0 686700 -455.54629 -455.54629 3.5867903e-08 1.1921644e-08 6.2506728e-08 3.3175339e-08 -455.54629 0 686800 -455.54629 -455.54629 -1.4857726e-08 -1.4967701e-08 -3.0203139e-08 5.9766129e-10 -455.54629 0 686840 -455.54629 -455.54629 1.6175696e-09 1.0156501e-09 -1.190702e-09 5.0277605e-09 -455.54629 0 Loop time of 9.11216 on 1 procs for 935 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 = -455.536480056 -455.546291306 -455.546291306 Force two-norm initial, final = 1.93734 5.02785e-12 Force max component initial, final = 1.79167 4.11624e-12 Final line search alpha, max atom move = 1 4.11624e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6143 | 7.6143 | 7.6143 | 0.0 | 83.56 Neigh | 0.39466 | 0.39466 | 0.39466 | 0.0 | 4.33 Comm | 0.43221 | 0.43221 | 0.43221 | 0.0 | 4.74 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.00 Modify | 0.001838 | 0.001838 | 0.001838 | 0.0 | 0.02 Other | | 0.6689 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686840 -455.36812 -455.36812 570.2502 -409.70338 87.236278 2033.2177 -455.36812 0 686900 -455.37567 -455.37567 -22.494891 -22.263792 -26.248375 -18.972505 -455.37567 0 687000 -455.37601 -455.37601 -4.9314442 6.8088379 -6.3148797 -15.288291 -455.37601 0 687100 -455.37602 -455.37602 2.8195493 5.7764699 -0.9038223 3.5860003 -455.37602 0 687200 -455.37602 -455.37602 -0.450622 -0.40222779 -0.80219736 -0.14744085 -455.37602 0 687300 -455.37602 -455.37602 -0.25451362 -0.21091087 -0.19057862 -0.36205138 -455.37602 0 687400 -455.37602 -455.37602 0.0068161855 -0.078552166 -0.019121911 0.11812263 -455.37602 0 687491 -455.37602 -455.37602 -0.0044750946 -0.0063627315 -0.0050423725 -0.0020201797 -455.37602 0 Loop time of 6.59626 on 1 procs for 651 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.368122565 -455.37601773 -455.37601773 Force two-norm initial, final = 1.77741 7.0702e-06 Force max component initial, final = 1.66559 5.21533e-06 Final line search alpha, max atom move = 1 5.21533e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2907 | 5.2907 | 5.2907 | 0.0 | 80.21 Neigh | 0.48214 | 0.48214 | 0.48214 | 0.0 | 7.31 Comm | 0.29311 | 0.29311 | 0.29311 | 0.0 | 4.44 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0012956 | 0.0012956 | 0.0012956 | 0.0 | 0.02 Other | | 0.5288 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 104 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687491 -455.22361 -455.22361 358.93146 -510.08846 -94.381188 1681.264 -455.22361 0 687500 -455.22801 -455.22801 -72.563711 -56.585517 -93.428418 -67.677199 -455.22801 0 687600 -455.22911 -455.22911 -1.4764456 -6.5419445 4.818532 -2.7059242 -455.22911 0 687700 -455.22912 -455.22912 1.4804955 -0.68677111 2.5728975 2.5553601 -455.22912 0 687800 -455.22912 -455.22912 -0.40535251 -1.8431084 0.11779176 0.50925912 -455.22912 0 687900 -455.22913 -455.22913 0.20619674 0.18808273 0.16909341 0.26141409 -455.22913 0 688000 -455.22913 -455.22913 -0.0080703556 -0.075604344 -0.0008160218 0.052209299 -455.22913 0 688100 -455.22913 -455.22913 -0.00072414617 0.00019801095 0.0065348116 -0.008905261 -455.22913 0 688139 -455.22913 -455.22913 0.0033792875 -0.0030552264 0.005022048 0.008171041 -455.22913 0 Loop time of 6.40526 on 1 procs for 648 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 = -455.22361392 -455.229125472 -455.229125472 Force two-norm initial, final = 1.50662 8.35358e-06 Force max component initial, final = 1.37785 6.69578e-06 Final line search alpha, max atom move = 1 6.69578e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3763 | 5.3763 | 5.3763 | 0.0 | 83.94 Neigh | 0.28994 | 0.28994 | 0.28994 | 0.0 | 4.53 Comm | 0.25309 | 0.25309 | 0.25309 | 0.0 | 3.95 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0012703 | 0.0012703 | 0.0012703 | 0.0 | 0.02 Other | | 0.4844 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688139 -455.10312 -455.10312 336.14466 -458.31291 -14.978218 1481.7251 -455.10312 0 688200 -455.10734 -455.10734 -10.976246 11.297489 -15.483448 -28.742778 -455.10734 0 688300 -455.10749 -455.10749 0.25440869 5.2382 1.4167865 -5.8917605 -455.10749 0 688400 -455.1075 -455.1075 3.1036489 4.8804912 2.5523854 1.8780702 -455.1075 0 688500 -455.1075 -455.1075 0.22537383 -2.3590089 1.5084647 1.5266657 -455.1075 0 688600 -455.1075 -455.1075 -0.044994939 0.036994935 0.16209566 -0.33407542 -455.1075 0 688700 -455.1075 -455.1075 -0.10501947 -0.14121526 -0.067901471 -0.10594167 -455.1075 0 688800 -455.1075 -455.1075 -0.028586129 -3.4873856e-05 -0.027096275 -0.058627239 -455.1075 0 688900 -455.1075 -455.1075 -0.00017442186 -0.0047371371 -0.0023469664 0.0065608379 -455.1075 0 688959 -455.1075 -455.1075 -1.2541763e-07 -1.2385386e-06 5.9066281e-07 2.7162287e-07 -455.1075 0 Loop time of 7.966 on 1 procs for 820 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 = -455.103115442 -455.107496383 -455.107496383 Force two-norm initial, final = 1.32296 1.19146e-08 Force max component initial, final = 1.21464 2.4494e-09 Final line search alpha, max atom move = 1 2.4494e-09 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7393 | 6.7393 | 6.7393 | 0.0 | 84.60 Neigh | 0.31818 | 0.31818 | 0.31818 | 0.0 | 3.99 Comm | 0.26225 | 0.26225 | 0.26225 | 0.0 | 3.29 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0016475 | 0.0016475 | 0.0016475 | 0.0 | 0.02 Other | | 0.6443 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24983 ave 24983 max 24983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24983 Ave neighs/atom = 215.371 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688959 -455.01138 -455.01138 303.67675 -350.20571 4.9527647 1256.2832 -455.01138 0 689000 -455.01401 -455.01401 -35.649973 59.505466 -38.421743 -128.03364 -455.01401 0 689100 -455.01424 -455.01424 1.4174794 0.4483673 -5.1998814 9.0039524 -455.01424 0 689200 -455.01425 -455.01425 -2.9415393 2.2986882 -5.0267361 -6.0965701 -455.01425 0 689300 -455.01425 -455.01425 -1.7505396 -2.489215 -1.2430985 -1.5193054 -455.01425 0 689400 -455.01425 -455.01425 1.8940653 -0.62077816 4.710748 1.5922259 -455.01425 0 689500 -455.01425 -455.01425 0.065461298 0.11938369 0.13842678 -0.061426572 -455.01425 0 689600 -455.01425 -455.01425 0.002988476 0.0099646027 0.0031393172 -0.0041384921 -455.01425 0 689700 -455.01425 -455.01425 1.864633e-05 2.7584577e-05 2.4822582e-05 3.5318321e-06 -455.01425 0 689800 -455.01425 -455.01425 1.0931315e-07 2.0809444e-07 3.881667e-08 8.1028326e-08 -455.01425 0 689900 -455.01425 -455.01425 -4.1916258e-09 -2.0000202e-08 4.438411e-09 2.9869131e-09 -455.01425 0 689939 -455.01425 -455.01425 2.0403597e-08 2.3641651e-08 1.7771588e-08 1.9797553e-08 -455.01425 0 Loop time of 9.55168 on 1 procs for 980 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.011384724 -455.014253186 -455.014253186 Force two-norm initial, final = 1.10671 2.9679e-11 Force max component initial, final = 1.03015 1.93931e-11 Final line search alpha, max atom move = 1 1.93931e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9447 | 7.9447 | 7.9447 | 0.0 | 83.18 Neigh | 0.32231 | 0.32231 | 0.32231 | 0.0 | 3.37 Comm | 0.35336 | 0.35336 | 0.35336 | 0.0 | 3.70 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.00 Modify | 0.022245 | 0.022245 | 0.022245 | 0.0 | 0.23 Other | | 0.9087 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24963 ave 24963 max 24963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24963 Ave neighs/atom = 215.198 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689939 -454.94856 -454.94856 143.28263 -278.18546 -38.660756 746.69409 -454.94856 0 690000 -454.94963 -454.94963 4.9457913 -11.205083 14.437826 11.604631 -454.94963 0 690100 -454.94966 -454.94966 -1.5020237 -2.2020612 -0.59012772 -1.7138821 -454.94966 0 690200 -454.94966 -454.94966 -0.13216303 -0.34775493 0.024889636 -0.073623797 -454.94966 0 690300 -454.94966 -454.94966 0.011347339 0.55659096 -0.86433453 0.34178559 -454.94966 0 690400 -454.94966 -454.94966 0.00051942351 0.019844566 -0.015266948 -0.0030193475 -454.94966 0 690438 -454.94966 -454.94966 0.00025037252 0.00043846184 0.00035878239 -4.6126668e-05 -454.94966 0 Loop time of 4.90247 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 = -454.948561805 -454.949657356 -454.949657356 Force two-norm initial, final = 0.682082 6.33715e-07 Force max component initial, final = 0.612443 3.59696e-07 Final line search alpha, max atom move = 1 3.59696e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9895 | 3.9895 | 3.9895 | 0.0 | 81.38 Neigh | 0.2571 | 0.2571 | 0.2571 | 0.0 | 5.24 Comm | 0.18819 | 0.18819 | 0.18819 | 0.0 | 3.84 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.02 Other | | 0.4665 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24959 ave 24959 max 24959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24959 Ave neighs/atom = 215.164 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690438 -454.91346 -454.91346 79.285188 -151.10409 -24.494309 413.45397 -454.91346 0 690500 -454.9138 -454.9138 7.074413 12.833533 8.4620892 -0.072382623 -454.9138 0 690600 -454.91381 -454.91381 -2.91679 -3.2921583 -2.1128389 -3.3453727 -454.91381 0 690700 -454.91381 -454.91381 -0.14519931 -0.19238945 -0.13916929 -0.10403919 -454.91381 0 690800 -454.91381 -454.91381 -0.011042929 -0.0088007584 -0.0032995223 -0.021028507 -454.91381 0 690853 -454.91381 -454.91381 0.017309223 0.013122283 0.032806753 0.0059986326 -454.91381 0 Loop time of 3.984 on 1 procs for 415 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 = -454.913464477 -454.913812357 -454.913812357 Force two-norm initial, final = 0.37748 3.10254e-05 Force max component initial, final = 0.339156 2.69127e-05 Final line search alpha, max atom move = 1 2.69127e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4197 | 3.4197 | 3.4197 | 0.0 | 85.83 Neigh | 0.11615 | 0.11615 | 0.11615 | 0.0 | 2.92 Comm | 0.059114 | 0.059114 | 0.059114 | 0.0 | 1.48 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.02 Other | | 0.3882 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690853 -454.9072 -454.9072 14.557552 -20.41459 -11.901943 75.989189 -454.9072 0 690900 -454.90722 -454.90722 3.761506 2.225115 3.130388 5.9290149 -454.90722 0 691000 -454.90722 -454.90722 0.0023413611 0.12497745 -0.0057337537 -0.11221961 -454.90722 0 691100 -454.90722 -454.90722 -0.080928673 0.20730883 -0.13115604 -0.31893881 -454.90722 0 691200 -454.90722 -454.90722 -0.06877783 -0.25577127 0.29473704 -0.24529926 -454.90722 0 691259 -454.90722 -454.90722 0.016784558 0.0082916765 0.026583678 0.01547832 -454.90722 0 Loop time of 3.84461 on 1 procs for 406 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 = -454.907195222 -454.907223106 -454.907223106 Force two-norm initial, final = 0.0721174 3.44493e-05 Force max component initial, final = 0.0623379 2.18082e-05 Final line search alpha, max atom move = 1 2.18082e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2971 | 3.2971 | 3.2971 | 0.0 | 85.76 Neigh | 0.12584 | 0.12584 | 0.12584 | 0.0 | 3.27 Comm | 0.10322 | 0.10322 | 0.10322 | 0.0 | 2.68 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.02 Other | | 0.3175 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691259 -454.92982 -454.92982 -49.613985 109.52084 0.27049494 -258.63329 -454.92982 0 691300 -454.92996 -454.92996 -18.702273 -20.846446 1.9202985 -37.180673 -454.92996 0 691400 -454.92997 -454.92997 0.66564792 0.68059223 -0.65359834 1.9699499 -454.92997 0 691500 -454.92997 -454.92997 -1.4145284 -2.4607176 0.19485832 -1.9777258 -454.92997 0 691600 -454.92997 -454.92997 -0.6068394 -0.3381753 -0.66995013 -0.81239278 -454.92997 0 691700 -454.92997 -454.92997 0.020932101 0.081326161 -0.086576511 0.068046653 -454.92997 0 691800 -454.92997 -454.92997 0.00040430174 0.00040894401 0.0003766962 0.00042726502 -454.92997 0 691839 -454.92997 -454.92997 -1.9435796e-05 -1.3771661e-05 -3.9413284e-05 -5.1224433e-06 -454.92997 0 Loop time of 5.56244 on 1 procs for 580 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 = -454.929819934 -454.929968282 -454.929968282 Force two-norm initial, final = 0.240743 7.44851e-08 Force max component initial, final = 0.212173 3.23323e-08 Final line search alpha, max atom move = 1 3.23323e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5267 | 4.5267 | 4.5267 | 0.0 | 81.38 Neigh | 0.16172 | 0.16172 | 0.16172 | 0.0 | 2.91 Comm | 0.1579 | 0.1579 | 0.1579 | 0.0 | 2.84 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.02 Other | | 0.7148 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691839 -454.98102 -454.98102 -111.98999 234.623 13.22778 -583.82076 -454.98102 0 691900 -454.98169 -454.98169 35.296837 -8.9067909 56.56278 58.234521 -454.98169 0 692000 -454.98171 -454.98171 -0.3417002 0.74330243 -0.46172083 -1.3066822 -454.98171 0 692100 -454.98171 -454.98171 -1.018265 -1.1118367 -0.95460099 -0.98835728 -454.98171 0 692200 -454.98171 -454.98171 0.053959599 0.39828292 -0.37500601 0.13860189 -454.98171 0 692300 -454.98171 -454.98171 0.012233512 0.044586177 -0.0095545798 0.0016689398 -454.98171 0 692377 -454.98171 -454.98171 0.00058100416 -0.0055777643 0.0017188341 0.0056019427 -454.98171 0 Loop time of 5.36726 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 = -454.981018563 -454.981714383 -454.981714383 Force two-norm initial, final = 0.53774 7.7981e-06 Force max component initial, final = 0.478925 4.59559e-06 Final line search alpha, max atom move = 1 4.59559e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5096 | 4.5096 | 4.5096 | 0.0 | 84.02 Neigh | 0.41374 | 0.41374 | 0.41374 | 0.0 | 7.71 Comm | 0.14606 | 0.14606 | 0.14606 | 0.0 | 2.72 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.02 Other | | 0.2966 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24975 Ave neighs/atom = 215.302 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692377 -455.06003 -455.06003 -171.26205 350.78504 28.224641 -892.79584 -455.06003 0 692400 -455.06145 -455.06145 -164.13101 -127.54249 -137.8382 -227.01233 -455.06145 0 692500 -455.06166 -455.06166 -7.6222417 -8.6563266 1.2134826 -15.423881 -455.06166 0 692600 -455.06166 -455.06166 3.879779 3.149209 3.7063838 4.783744 -455.06166 0 692700 -455.06166 -455.06166 1.0620254 0.45912281 -0.35191882 3.0788721 -455.06166 0 692800 -455.06166 -455.06166 0.63869795 1.0433181 1.0494088 -0.17663305 -455.06166 0 692900 -455.06166 -455.06166 0.01177048 -7.3364902e-05 -0.055524868 0.090909673 -455.06166 0 693000 -455.06166 -455.06166 -0.021447679 -0.065744306 0.060387635 -0.058986366 -455.06166 0 693100 -455.06166 -455.06166 -0.010852295 -0.003331395 -0.019116431 -0.010109058 -455.06166 0 693200 -455.06166 -455.06166 -1.7605719e-06 -2.3993942e-06 -1.7646245e-06 -1.117697e-06 -455.06166 0 693300 -455.06166 -455.06166 -4.0046852e-08 -6.7448098e-08 3.8905344e-09 -5.6582991e-08 -455.06166 0 693365 -455.06166 -455.06166 1.3804847e-08 6.9982697e-09 1.6959452e-08 1.745682e-08 -455.06166 0 Loop time of 9.46423 on 1 procs for 988 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 = -455.060034058 -455.061664459 -455.061664459 Force two-norm initial, final = 0.819855 2.30542e-11 Force max component initial, final = 0.732319 1.43198e-11 Final line search alpha, max atom move = 1 1.43198e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9889 | 7.9889 | 7.9889 | 0.0 | 84.41 Neigh | 0.19748 | 0.19748 | 0.19748 | 0.0 | 2.09 Comm | 0.4325 | 0.4325 | 0.4325 | 0.0 | 4.57 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.018195 | 0.018195 | 0.018195 | 0.0 | 0.19 Other | | 0.8268 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24984 ave 24984 max 24984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24984 Ave neighs/atom = 215.379 Neighbor list builds = 57 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693365 -455.16708 -455.16708 -357.13356 344.38309 41.163864 -1456.9476 -455.16708 0 693400 -455.17046 -455.17046 22.519537 -24.89398 -21.133278 113.58587 -455.17046 0 693500 -455.17087 -455.17087 0.37405919 5.4642769 -7.9438728 3.6017735 -455.17087 0 693600 -455.1709 -455.1709 5.4583487 3.5336576 14.079825 -1.2384363 -455.1709 0 693700 -455.1709 -455.1709 -0.4717495 -0.87836128 1.9551408 -2.492028 -455.1709 0 693800 -455.1709 -455.1709 0.0040076114 0.014878212 0.013327478 -0.016182856 -455.1709 0 693834 -455.1709 -455.1709 0.00034913436 0.013396581 -0.017642453 0.0052932756 -455.1709 0 Loop time of 5.00367 on 1 procs for 469 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.16708016 -455.170900721 -455.170900721 Force two-norm initial, final = 1.26913 2.07176e-05 Force max component initial, final = 1.1949 1.44657e-05 Final line search alpha, max atom move = 1 1.44657e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9188 | 3.9188 | 3.9188 | 0.0 | 78.32 Neigh | 0.54485 | 0.54485 | 0.54485 | 0.0 | 10.89 Comm | 0.21603 | 0.21603 | 0.21603 | 0.0 | 4.32 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.02 Other | | 0.3229 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24989 ave 24989 max 24989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24989 Ave neighs/atom = 215.422 Neighbor list builds = 127 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693834 -455.30353 -455.30353 -480.57524 327.37631 53.481021 -1822.5831 -455.30353 0 693900 -455.30904 -455.30904 27.458625 -55.410978 121.28856 16.498297 -455.30904 0 694000 -455.30926 -455.30926 8.8197376 13.206886 7.6058191 5.6465075 -455.30926 0 694100 -455.30927 -455.30927 1.5990401 -1.5555518 6.6526728 -0.30000078 -455.30927 0 694200 -455.30927 -455.30927 -1.8208847 -2.5283318 -2.1163679 -0.81795436 -455.30927 0 694300 -455.30927 -455.30927 -0.26331276 -0.20065959 -0.24257877 -0.34669991 -455.30927 0 694400 -455.30927 -455.30927 -0.0030603028 -0.0021667338 0.0031339873 -0.010148162 -455.30927 0 694500 -455.30927 -455.30927 -0.0079065231 0.0014307793 -0.0021180317 -0.023032317 -455.30927 0 694600 -455.30927 -455.30927 -0.0002466172 -0.00022156463 -0.00022626696 -0.00029201999 -455.30927 0 694673 -455.30927 -455.30927 1.1854905e-07 1.1899659e-07 1.6548669e-08 2.201019e-07 -455.30927 0 Loop time of 8.41921 on 1 procs for 839 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 = -455.303528606 -455.309268428 -455.309268428 Force two-norm initial, final = 1.56931 2.09112e-10 Force max component initial, final = 1.49435 1.80476e-10 Final line search alpha, max atom move = 1 1.80476e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8915 | 6.8915 | 6.8915 | 0.0 | 81.85 Neigh | 0.50953 | 0.50953 | 0.50953 | 0.0 | 6.05 Comm | 0.21759 | 0.21759 | 0.21759 | 0.0 | 2.58 Output | 0.020693 | 0.020693 | 0.020693 | 0.0 | 0.25 Modify | 0.018044 | 0.018044 | 0.018044 | 0.0 | 0.21 Other | | 0.7618 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694673 -455.46709 -455.46709 -504.15633 289.93396 30.552433 -1832.9554 -455.46709 0 694700 -455.47318 -455.47318 -107.16909 -9.1458481 -122.14948 -190.21194 -455.47318 0 694800 -455.4738 -455.4738 0.19866493 6.0661695 -10.338677 4.8685023 -455.4738 0 694900 -455.47382 -455.47382 -0.86760283 -1.0172352 -0.05029168 -1.5352816 -455.47382 0 695000 -455.47382 -455.47382 0.80920788 1.1111347 -0.20288456 1.5193736 -455.47382 0 695100 -455.47382 -455.47382 0.14830705 0.13486407 0.12342565 0.18663143 -455.47382 0 695200 -455.47382 -455.47382 0.17614219 0.2790548 0.1591308 0.090240967 -455.47382 0 695300 -455.47382 -455.47382 0.0038352782 -0.0031393567 0.010206352 0.0044388389 -455.47382 0 695400 -455.47382 -455.47382 -8.0742739e-05 -0.0011719604 0.00077028216 0.00015945 -455.47382 0 695500 -455.47382 -455.47382 1.5616701e-07 -3.1973023e-07 7.1086605e-07 7.7365221e-08 -455.47382 0 695586 -455.47382 -455.47382 -1.6844805e-08 -1.24313e-08 -6.2691538e-09 -3.1833962e-08 -455.47382 0 Loop time of 9.18922 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.467088616 -455.473817161 -455.473817161 Force two-norm initial, final = 1.58718 2.91875e-11 Force max component initial, final = 1.50231 2.60927e-11 Final line search alpha, max atom move = 1 2.60927e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2122 | 7.2122 | 7.2122 | 0.0 | 78.49 Neigh | 0.71911 | 0.71911 | 0.71911 | 0.0 | 7.83 Comm | 0.26647 | 0.26647 | 0.26647 | 0.0 | 2.90 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.022249 | 0.022249 | 0.022249 | 0.0 | 0.24 Other | | 0.9688 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24989 ave 24989 max 24989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24989 Ave neighs/atom = 215.422 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695586 -455.65283 -455.65283 -487.09104 402.18357 65.012528 -1928.4692 -455.65283 0 695600 -455.65935 -455.65935 254.16835 777.76833 -231.49066 216.22739 -455.65935 0 695700 -455.66076 -455.66076 4.0252577 15.082877 -6.3862319 3.3791276 -455.66076 0 695800 -455.6608 -455.6608 -0.80476724 -1.9545716 2.1490356 -2.6087657 -455.6608 0 695900 -455.6608 -455.6608 0.21916402 -0.18989564 1.0857676 -0.23837986 -455.6608 0 696000 -455.6608 -455.6608 0.00056543258 -0.0059694451 0.0049829145 0.0026828284 -455.6608 0 696100 -455.6608 -455.6608 8.7436799e-05 8.7806779e-05 5.6748642e-05 0.00011775497 -455.6608 0 696200 -455.6608 -455.6608 2.7057153e-06 5.5412911e-06 -7.6385526e-07 3.3397101e-06 -455.6608 0 696300 -455.6608 -455.6608 -7.1953001e-07 -6.8324948e-07 -7.7926215e-07 -6.9607839e-07 -455.6608 0 696400 -455.6608 -455.6608 3.7485767e-08 1.3370762e-08 5.0845478e-08 4.8241061e-08 -455.6608 0 696500 -455.6608 -455.6608 5.3898753e-10 1.5903008e-09 2.0948611e-09 -2.0681992e-09 -455.6608 0 696600 -455.6608 -455.6608 1.337047e-09 1.1435141e-09 1.3255232e-09 1.5421038e-09 -455.6608 0 696653 -455.6608 -455.6608 4.5622145e-10 2.4584323e-09 5.1444939e-11 -1.1412129e-09 -455.6608 0 Loop time of 10.4422 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.652833321 -455.660799251 -455.660799251 Force two-norm initial, final = 1.68979 3.19137e-12 Force max component initial, final = 1.58002 2.0132e-12 Final line search alpha, max atom move = 1 2.0132e-12 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7932 | 8.7932 | 8.7932 | 0.0 | 84.21 Neigh | 0.31035 | 0.31035 | 0.31035 | 0.0 | 2.97 Comm | 0.4146 | 0.4146 | 0.4146 | 0.0 | 3.97 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.00 Modify | 0.0020852 | 0.0020852 | 0.0020852 | 0.0 | 0.02 Other | | 0.9216 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24994 ave 24994 max 24994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24994 Ave neighs/atom = 215.466 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696653 -455.8533 -455.8533 -418.46141 575.25511 170.12798 -2000.7673 -455.8533 0 696700 -455.86154 -455.86154 -40.450299 60.057732 -118.99678 -62.411848 -455.86154 0 696800 -455.86214 -455.86214 30.932305 25.775959 4.8740032 62.146952 -455.86214 0 696900 -455.86216 -455.86216 -0.6927837 -0.581377 0.2935493 -1.7905234 -455.86216 0 697000 -455.86216 -455.86216 0.21834489 2.221325 1.085809 -2.6520993 -455.86216 0 697100 -455.86216 -455.86216 0.16446774 1.156371 -0.45840781 -0.20455994 -455.86216 0 697200 -455.86216 -455.86216 -0.0020543382 0.023982503 3.1855677e-05 -0.030177373 -455.86216 0 697300 -455.86216 -455.86216 0.00013828412 0.00085470683 0.0017068826 -0.0021467371 -455.86216 0 697400 -455.86216 -455.86216 -9.1208999e-05 -0.00014475914 -4.015762e-05 -8.8710235e-05 -455.86216 0 697500 -455.86216 -455.86216 1.4004426e-08 1.6242257e-08 1.0275999e-08 1.5495022e-08 -455.86216 0 697554 -455.86216 -455.86216 1.8692069e-09 1.7535105e-09 4.8516673e-10 3.3689436e-09 -455.86216 0 Loop time of 9.0705 on 1 procs for 901 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.853300934 -455.862161321 -455.862161321 Force two-norm initial, final = 1.78859 4.10935e-12 Force max component initial, final = 1.63868 2.75975e-12 Final line search alpha, max atom move = 1 2.75975e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3551 | 7.3551 | 7.3551 | 0.0 | 81.09 Neigh | 0.57929 | 0.57929 | 0.57929 | 0.0 | 6.39 Comm | 0.25737 | 0.25737 | 0.25737 | 0.0 | 2.84 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.00 Modify | 0.0018015 | 0.0018015 | 0.0018015 | 0.0 | 0.02 Other | | 0.8766 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 118 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697554 -456.05933 -456.05933 -423.27286 524.85245 227.26471 -2021.9357 -456.05933 0 697600 -456.06828 -456.06828 -64.509889 -63.803805 -104.40708 -25.318778 -456.06828 0 697700 -456.06865 -456.06865 -2.750437 5.0470877 3.7931915 -17.09159 -456.06865 0 697800 -456.06866 -456.06866 0.38941385 -1.2121636 0.21545791 2.1649472 -456.06866 0 697900 -456.06866 -456.06866 0.27837714 0.083829532 -0.088187696 0.83948958 -456.06866 0 698000 -456.06866 -456.06866 0.020598133 0.023694722 0.043259723 -0.0051600448 -456.06866 0 698100 -456.06866 -456.06866 0.0023712947 0.017379178 -0.0019855708 -0.0082797229 -456.06866 0 698200 -456.06866 -456.06866 9.1911577e-06 -7.184682e-06 5.9188885e-05 -2.4430729e-05 -456.06866 0 698215 -456.06866 -456.06866 -2.2116962e-05 -0.00017165712 1.47425e-05 9.0563737e-05 -456.06866 0 Loop time of 6.63373 on 1 procs for 661 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 = -456.059326444 -456.06865948 -456.06865948 Force two-norm initial, final = 1.80132 1.65649e-07 Force max component initial, final = 1.65551 1.40473e-07 Final line search alpha, max atom move = 1 1.40473e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4433 | 5.4433 | 5.4433 | 0.0 | 82.05 Neigh | 0.39366 | 0.39366 | 0.39366 | 0.0 | 5.93 Comm | 0.235 | 0.235 | 0.235 | 0.0 | 3.54 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.021719 | 0.021719 | 0.021719 | 0.0 | 0.33 Other | | 0.5398 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698215 -456.26148 -456.26148 -408.64443 428.02203 295.96803 -1949.9234 -456.26148 0 698300 -456.27031 -456.27031 -12.676157 -29.85378 6.2664286 -14.441119 -456.27031 0 698400 -456.27043 -456.27043 2.6790342 9.2519233 -2.9871661 1.7723455 -456.27043 0 698500 -456.27043 -456.27043 2.9686222 2.4926414 0.7161759 5.6970492 -456.27043 0 698600 -456.27043 -456.27043 -0.044111977 0.052205396 0.55490818 -0.73944951 -456.27043 0 698700 -456.27043 -456.27043 -0.24507715 -0.15548462 -0.17029781 -0.40944902 -456.27043 0 698800 -456.27043 -456.27043 -0.000425381 -0.054487775 0.0082188379 0.044992794 -456.27043 0 698813 -456.27043 -456.27043 0.07096973 0.074124757 0.11666058 0.02212385 -456.27043 0 Loop time of 6.06941 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 = -456.261477789 -456.270428564 -456.270428564 Force two-norm initial, final = 1.73211 0.000115402 Force max component initial, final = 1.59606 9.54613e-05 Final line search alpha, max atom move = 1 9.54613e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8707 | 4.8707 | 4.8707 | 0.0 | 80.25 Neigh | 0.48912 | 0.48912 | 0.48912 | 0.0 | 8.06 Comm | 0.17488 | 0.17488 | 0.17488 | 0.0 | 2.88 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.02 Other | | 0.5333 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698813 -456.44844 -456.44844 -372.21107 284.49821 375.44133 -1776.5728 -456.44844 0 698900 -456.45585 -456.45585 7.6462083 -40.04056 -75.720093 138.69928 -456.45585 0 699000 -456.45609 -456.45609 -8.7527254 -19.013835 -3.6536268 -3.5907139 -456.45609 0 699100 -456.45609 -456.45609 1.1525466 2.8178849 3.8554007 -3.2156457 -456.45609 0 699200 -456.4561 -456.4561 -1.3430841 -2.0833725 -0.79226299 -1.1536167 -456.4561 0 699300 -456.4561 -456.4561 -0.16256027 -0.16443353 -0.10033981 -0.22290747 -456.4561 0 699400 -456.4561 -456.4561 -0.13109499 -0.14140857 -0.050793159 -0.20108325 -456.4561 0 699500 -456.4561 -456.4561 -0.051479996 -0.066531176 -0.011354966 -0.076553847 -456.4561 0 699516 -456.4561 -456.4561 0.0022956908 0.0061098335 0.012707746 -0.011930507 -456.4561 0 Loop time of 7.47432 on 1 procs for 703 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 = -456.448443774 -456.456096285 -456.456096285 Force two-norm initial, final = 1.57894 1.99338e-05 Force max component initial, final = 1.45376 1.03954e-05 Final line search alpha, max atom move = 1 1.03954e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5454 | 5.5454 | 5.5454 | 0.0 | 74.19 Neigh | 0.73805 | 0.73805 | 0.73805 | 0.0 | 9.87 Comm | 0.35364 | 0.35364 | 0.35364 | 0.0 | 4.73 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.0014095 | 0.0014095 | 0.0014095 | 0.0 | 0.02 Other | | 0.8356 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4794 ave 4794 max 4794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25097 ave 25097 max 25097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25097 Ave neighs/atom = 216.353 Neighbor list builds = 168 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699516 -456.60849 -456.60849 -282.88392 198.41137 388.79428 -1435.8574 -456.60849 0 699600 -456.61388 -456.61388 39.056357 3.94005 -24.242148 137.47117 -456.61388 0 699700 -456.61406 -456.61406 8.5386499 1.21155 4.1784978 20.225902 -456.61406 0 699800 -456.61407 -456.61407 2.3215898 -0.55550549 6.7518257 0.76844926 -456.61407 0 699900 -456.61407 -456.61407 -2.5329244 -2.5827046 -2.8618613 -2.1542073 -456.61407 0 700000 -456.61407 -456.61407 -0.14580129 -0.13495604 -0.29345658 -0.0089912602 -456.61407 0 700100 -456.61407 -456.61407 -0.053041613 -0.093114679 0.0019531388 -0.067963299 -456.61407 0 700200 -456.61407 -456.61407 0.011063732 0.15251528 -0.063583817 -0.055740264 -456.61407 0 700300 -456.61407 -456.61407 -0.00083694863 -0.00097185084 -0.00095210607 -0.00058688897 -456.61407 0 700400 -456.61407 -456.61407 -8.5046654e-06 -9.4420018e-06 -6.9149699e-06 -9.1570246e-06 -456.61407 0 700500 -456.61407 -456.61407 1.2539114e-08 5.4644067e-09 1.0264172e-09 3.1126518e-08 -456.61407 0 700600 -456.61407 -456.61407 9.2059167e-09 2.8028449e-08 1.0511825e-08 -1.0922523e-08 -456.61407 0 700620 -456.61407 -456.61407 -6.7350039e-10 -1.0379094e-08 3.0207815e-09 5.3378111e-09 -456.61407 0 Loop time of 10.9953 on 1 procs for 1104 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 = -456.60849026 -456.61407125 -456.61407125 Force two-norm initial, final = 1.29428 1.06342e-11 Force max component initial, final = 1.17466 8.48819e-12 Final line search alpha, max atom move = 1 8.48819e-12 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.049 | 9.049 | 9.049 | 0.0 | 82.30 Neigh | 0.74017 | 0.74017 | 0.74017 | 0.0 | 6.73 Comm | 0.285 | 0.285 | 0.285 | 0.0 | 2.59 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.00 Modify | 0.022655 | 0.022655 | 0.022655 | 0.0 | 0.21 Other | | 0.8981 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4785 ave 4785 max 4785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 141 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700620 -456.73297 -456.73297 -181.14167 70.300996 461.42759 -1075.1536 -456.73297 0 700700 -456.73612 -456.73612 -13.612343 -10.866363 15.699013 -45.669679 -456.73612 0 700800 -456.73615 -456.73615 4.4204902 3.6163933 1.3361909 8.3088862 -456.73615 0 700900 -456.73615 -456.73615 1.6638175 0.42081813 3.3993819 1.1712525 -456.73615 0 701000 -456.73615 -456.73615 -0.045022608 -0.4776618 -0.15799427 0.50058825 -456.73615 0 701100 -456.73615 -456.73615 0.14282611 0.18427737 0.068912001 0.17528895 -456.73615 0 701200 -456.73615 -456.73615 -0.067592079 -0.061574601 -0.020671868 -0.12052977 -456.73615 0 701300 -456.73615 -456.73615 -0.026287619 -0.034541506 -0.016554296 -0.027767054 -456.73615 0 701400 -456.73615 -456.73615 -2.8307889e-05 3.812976e-05 -8.4114842e-05 -3.8938585e-05 -456.73615 0 701464 -456.73615 -456.73615 -9.9796747e-08 2.0480462e-06 1.3086617e-06 -3.6560981e-06 -456.73615 0 Loop time of 8.25384 on 1 procs for 844 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 = -456.732969788 -456.736151933 -456.736151933 Force two-norm initial, final = 1.0089 6.92114e-09 Force max component initial, final = 0.879369 2.9909e-09 Final line search alpha, max atom move = 1 2.9909e-09 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9311 | 6.9311 | 6.9311 | 0.0 | 83.97 Neigh | 0.45971 | 0.45971 | 0.45971 | 0.0 | 5.57 Comm | 0.20644 | 0.20644 | 0.20644 | 0.0 | 2.50 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.0016146 | 0.0016146 | 0.0016146 | 0.0 | 0.02 Other | | 0.6547 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701464 -456.81526 -456.81526 -37.791283 -146.77095 626.13995 -592.74285 -456.81526 0 701500 -456.81637 -456.81637 -74.160443 -50.162914 -95.368275 -76.950139 -456.81637 0 701600 -456.81647 -456.81647 -1.2063242 6.456552 -6.668627 -3.4068977 -456.81647 0 701700 -456.81647 -456.81647 -0.33586418 -0.049497257 -1.2135639 0.25546864 -456.81647 0 701800 -456.81647 -456.81647 -0.16017092 0.44923896 -0.34500151 -0.5847502 -456.81647 0 701900 -456.81647 -456.81647 -1.1766169 -1.1105156 -1.7917795 -0.62755566 -456.81647 0 702000 -456.81647 -456.81647 -0.004911337 -0.0046862547 0.00026794399 -0.0103157 -456.81647 0 702024 -456.81647 -456.81647 -0.0086662013 -0.011401729 -0.0068163497 -0.0077805249 -456.81647 0 Loop time of 5.49477 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 = -456.81525673 -456.816466314 -456.816466314 Force two-norm initial, final = 0.742327 1.33323e-05 Force max component initial, final = 0.512062 9.32482e-06 Final line search alpha, max atom move = 1 9.32482e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3479 | 4.3479 | 4.3479 | 0.0 | 79.13 Neigh | 0.29202 | 0.29202 | 0.29202 | 0.0 | 5.31 Comm | 0.30075 | 0.30075 | 0.30075 | 0.0 | 5.47 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.017452 | 0.017452 | 0.017452 | 0.0 | 0.32 Other | | 0.5364 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702024 -456.85116 -456.85116 -41.271065 -394.21079 583.75489 -313.3573 -456.85116 0 702100 -456.85149 -456.85149 -7.1326859 -13.269447 -12.857668 4.7290571 -456.85149 0 702200 -456.8515 -456.8515 0.11698767 1.660372 -0.609993 -0.699416 -456.8515 0 702300 -456.8515 -456.8515 0.88253943 0.2815848 0.83863228 1.5274012 -456.8515 0 702400 -456.8515 -456.8515 -0.029761861 -0.0019298605 -0.045016571 -0.042339153 -456.8515 0 702491 -456.8515 -456.8515 0.0022003655 0.0027527985 0.0026651227 0.0011831754 -456.8515 0 Loop time of 4.60458 on 1 procs for 467 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 = -456.851161264 -456.851500749 -456.851500749 Force two-norm initial, final = 0.636872 3.40442e-06 Force max component initial, final = 0.477387 2.25153e-06 Final line search alpha, max atom move = 1 2.25153e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.849 | 3.849 | 3.849 | 0.0 | 83.59 Neigh | 0.25072 | 0.25072 | 0.25072 | 0.0 | 5.44 Comm | 0.10438 | 0.10438 | 0.10438 | 0.0 | 2.27 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.00 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.02 Other | | 0.3995 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702491 -456.84558 -456.84558 41.021364 -664.45575 712.4237 75.096143 -456.84558 0 702500 -456.84577 -456.84577 -5.6582396 4.0018581 47.663613 -68.64019 -456.84577 0 702600 -456.84578 -456.84578 -2.9095308 -1.8525664 -6.812124 -0.063902099 -456.84578 0 702700 -456.84578 -456.84578 -0.1389645 -0.47499772 0.25284528 -0.19474105 -456.84578 0 702800 -456.84578 -456.84578 0.42846173 0.14887149 0.29734048 0.83917323 -456.84578 0 702900 -456.84578 -456.84578 0.0024738362 -0.057292066 -0.030813255 0.095526829 -456.84578 0 702968 -456.84578 -456.84578 -0.0027297069 0.028238548 0.030774234 -0.067201903 -456.84578 0 Loop time of 4.54935 on 1 procs for 477 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 = -456.845575843 -456.845777208 -456.845777208 Force two-norm initial, final = 0.799745 9.52697e-05 Force max component initial, final = 0.582596 5.49557e-05 Final line search alpha, max atom move = 1 5.49557e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0018 | 4.0018 | 4.0018 | 0.0 | 87.96 Neigh | 0.094951 | 0.094951 | 0.094951 | 0.0 | 2.09 Comm | 0.16013 | 0.16013 | 0.16013 | 0.0 | 3.52 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.02 Other | | 0.2913 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702968 -456.80641 -456.80641 -111.83451 -1025.1122 479.11473 210.494 -456.80641 0 703000 -456.80683 -456.80683 -46.46976 -39.392347 -42.785196 -57.231737 -456.80683 0 703100 -456.80684 -456.80684 0.28516186 -2.1880936 1.4544219 1.5891573 -456.80684 0 703200 -456.80684 -456.80684 -1.2968105 -1.7225165 -1.3002025 -0.86771268 -456.80684 0 703300 -456.80684 -456.80684 0.41085203 0.13915048 0.76626214 0.32714346 -456.80684 0 703400 -456.80684 -456.80684 0.039029979 -0.17950706 0.078735719 0.21786127 -456.80684 0 703500 -456.80684 -456.80684 0.00036205888 0.00079024334 0.00011654863 0.00017938467 -456.80684 0 703600 -456.80684 -456.80684 1.3142472e-06 2.1721964e-06 4.6419134e-06 -2.8713684e-06 -456.80684 0 703700 -456.80684 -456.80684 3.633272e-08 -2.5673274e-07 -2.1521073e-07 5.8094163e-07 -456.80684 0 703799 -456.80684 -456.80684 -8.7166645e-09 -6.2222615e-09 -1.0244739e-08 -9.6829932e-09 -456.80684 0 Loop time of 7.8632 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 = -456.806406314 -456.806838589 -456.806838589 Force two-norm initial, final = 0.946014 2.96728e-11 Force max component initial, final = 0.838322 8.37541e-12 Final line search alpha, max atom move = 1 8.37541e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.02 | 7.02 | 7.02 | 0.0 | 89.28 Neigh | 0.094822 | 0.094822 | 0.094822 | 0.0 | 1.21 Comm | 0.19835 | 0.19835 | 0.19835 | 0.0 | 2.52 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.0016959 | 0.0016959 | 0.0016959 | 0.0 | 0.02 Other | | 0.5481 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703799 -456.74371 -456.74371 64.208528 -943.91511 606.95432 529.58638 -456.74371 0 703800 -456.74397 -456.74397 -79.004408 -40.359996 20.489605 -217.14283 -456.74397 0 703900 -456.74472 -456.74472 -1.4144139 -1.7515103 -2.9662714 0.47454003 -456.74472 0 704000 -456.74472 -456.74472 -0.58972963 0.11826613 -1.3710943 -0.51636073 -456.74472 0 704100 -456.74472 -456.74472 -0.0052920342 -0.018541989 -0.00595956 0.0086254462 -456.74472 0 704200 -456.74472 -456.74472 -0.00021674112 0.0032767988 -0.0092259333 0.0052989112 -456.74472 0 704300 -456.74472 -456.74472 -8.1122575e-06 -2.6879095e-06 4.8724939e-06 -2.6521357e-05 -456.74472 0 704400 -456.74472 -456.74472 -1.2624623e-07 -1.9608162e-07 -1.5478941e-07 -2.7867647e-08 -456.74472 0 704401 -456.74472 -456.74472 1.9419769e-08 1.1750481e-09 -3.6930256e-09 6.0777283e-08 -456.74472 0 Loop time of 5.86793 on 1 procs for 602 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.743709496 -456.744721292 -456.744721292 Force two-norm initial, final = 1.02813 5.9277e-11 Force max component initial, final = 0.771873 4.96942e-11 Final line search alpha, max atom move = 1 4.96942e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7455 | 4.7455 | 4.7455 | 0.0 | 80.87 Neigh | 0.25488 | 0.25488 | 0.25488 | 0.0 | 4.34 Comm | 0.22139 | 0.22139 | 0.22139 | 0.0 | 3.77 Output | 0.016594 | 0.016594 | 0.016594 | 0.0 | 0.28 Modify | 0.021675 | 0.021675 | 0.021675 | 0.0 | 0.37 Other | | 0.6079 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704401 -456.668 -456.668 158.2848 -859.74558 606.68716 727.91281 -456.668 0 704500 -456.66944 -456.66944 -8.7073185 -32.161726 -8.6294999 14.669271 -456.66944 0 704600 -456.66944 -456.66944 0.27623266 -1.0448189 0.40813432 1.4653826 -456.66944 0 704700 -456.66944 -456.66944 0.36587399 0.56531946 0.40146888 0.13083364 -456.66944 0 704800 -456.66944 -456.66944 -0.17214046 -0.066552934 -0.20582529 -0.24404314 -456.66944 0 704900 -456.66944 -456.66944 6.0342037e-05 0.00012370041 -9.8446327e-05 0.00015577203 -456.66944 0 705000 -456.66944 -456.66944 -2.8131184e-06 -1.0301491e-07 -1.1167722e-06 -7.2195683e-06 -456.66944 0 705100 -456.66944 -456.66944 1.1041454e-07 -2.8361282e-07 8.7294743e-08 5.2756169e-07 -456.66944 0 705200 -456.66944 -456.66944 -1.621215e-08 -2.2381404e-08 -1.0157175e-08 -1.6097871e-08 -456.66944 0 705273 -456.66944 -456.66944 1.0228027e-08 1.3830316e-08 1.939184e-08 -2.5380742e-09 -456.66944 0 Loop time of 8.39959 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 = -456.667997886 -456.669439743 -456.669439743 Force two-norm initial, final = 1.06562 2.36627e-11 Force max component initial, final = 0.703071 1.58557e-11 Final line search alpha, max atom move = 1 1.58557e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.273 | 7.273 | 7.273 | 0.0 | 86.59 Neigh | 0.252 | 0.252 | 0.252 | 0.0 | 3.00 Comm | 0.24702 | 0.24702 | 0.24702 | 0.0 | 2.94 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.022062 | 0.022062 | 0.022062 | 0.0 | 0.26 Other | | 0.6052 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705273 -456.58989 -456.58989 198.69899 -693.03287 528.01869 761.11113 -456.58989 0 705300 -456.59126 -456.59126 20.759219 22.03563 -2.2152332 42.457261 -456.59126 0 705400 -456.59135 -456.59135 -1.0036718 1.3248825 -1.2074459 -3.128452 -456.59135 0 705500 -456.59135 -456.59135 -0.43924725 -0.87754196 -1.5899931 1.1497934 -456.59135 0 705600 -456.59135 -456.59135 -0.55991413 -2.4830193 0.45554308 0.34773379 -456.59135 0 705700 -456.59135 -456.59135 -0.031125789 -0.17784699 -0.099783268 0.18425289 -456.59135 0 705719 -456.59135 -456.59135 0.0069444683 0.009231423 0.008728964 0.0028730179 -456.59135 0 Loop time of 4.441 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 = -456.589885883 -456.59135173 -456.59135173 Force two-norm initial, final = 0.968893 1.66033e-05 Force max component initial, final = 0.622469 7.55273e-06 Final line search alpha, max atom move = 1 7.55273e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7234 | 3.7234 | 3.7234 | 0.0 | 83.84 Neigh | 0.17195 | 0.17195 | 0.17195 | 0.0 | 3.87 Comm | 0.14806 | 0.14806 | 0.14806 | 0.0 | 3.33 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.02 Other | | 0.3965 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705719 -456.51961 -456.51961 119.81382 -676.71616 358.01304 678.14457 -456.51961 0 705800 -456.52075 -456.52075 4.7761723 -4.9489707 -7.2855453 26.563033 -456.52075 0 705900 -456.52075 -456.52075 1.2571373 1.9739546 0.1175783 1.6798791 -456.52075 0 706000 -456.52075 -456.52075 -0.043313822 -0.1050162 -0.097990353 0.073065087 -456.52075 0 706018 -456.52075 -456.52075 0.021263654 0.080100647 -0.0094072496 -0.0069024351 -456.52075 0 Loop time of 3.06802 on 1 procs for 299 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 = -456.519613232 -456.520750711 -456.520750711 Force two-norm initial, final = 0.856505 8.62809e-05 Force max component initial, final = 0.554679 6.55377e-05 Final line search alpha, max atom move = 1 6.55377e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4735 | 2.4735 | 2.4735 | 0.0 | 80.62 Neigh | 0.21274 | 0.21274 | 0.21274 | 0.0 | 6.93 Comm | 0.079949 | 0.079949 | 0.079949 | 0.0 | 2.61 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.02 Other | | 0.3011 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706018 -456.46286 -456.46286 28.764972 -524.79186 312.49954 298.58724 -456.46286 0 706100 -456.46346 -456.46346 5.5541915 -4.5580077 13.903295 7.3172869 -456.46346 0 706200 -456.46347 -456.46347 5.3901918 4.2936537 4.1277089 7.7492129 -456.46347 0 706300 -456.46348 -456.46348 -0.68373189 -2.9553132 0.4973036 0.40681393 -456.46348 0 706400 -456.46348 -456.46348 0.13025806 0.92016145 -1.2412162 0.71182894 -456.46348 0 706500 -456.46348 -456.46348 -0.0060467551 -0.18364146 0.3288193 -0.1633181 -456.46348 0 706600 -456.46348 -456.46348 -0.12305036 -0.20705861 -0.28702338 0.12493089 -456.46348 0 706700 -456.46348 -456.46348 0.018177555 0.029955528 0.02461638 -3.9243927e-05 -456.46348 0 706800 -456.46348 -456.46348 4.6092549e-07 -3.5121141e-06 -2.5517157e-06 7.4466062e-06 -456.46348 0 706900 -456.46348 -456.46348 5.5143745e-08 5.8904387e-08 5.5727376e-08 5.0799473e-08 -456.46348 0 707000 -456.46348 -456.46348 -6.9207436e-09 -5.0887345e-09 -9.9118637e-09 -5.7616324e-09 -456.46348 0 707024 -456.46348 -456.46348 -6.4023381e-10 -1.209425e-09 -1.7659521e-10 -5.3468116e-10 -456.46348 0 Loop time of 9.71759 on 1 procs for 1006 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.462864477 -456.463476197 -456.463476197 Force two-norm initial, final = 0.574303 4.83614e-12 Force max component initial, final = 0.429278 1.61726e-12 Final line search alpha, max atom move = 1 1.61726e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2107 | 8.2107 | 8.2107 | 0.0 | 84.49 Neigh | 0.35617 | 0.35617 | 0.35617 | 0.0 | 3.67 Comm | 0.25418 | 0.25418 | 0.25418 | 0.0 | 2.62 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0019493 | 0.0019493 | 0.0019493 | 0.0 | 0.02 Other | | 0.8943 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 60 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707024 -456.42351 -456.42351 24.021441 -364.79679 135.01018 301.85093 -456.42351 0 707100 -456.4238 -456.4238 1.1657466 -0.91744168 7.1329067 -2.7182253 -456.4238 0 707200 -456.4238 -456.4238 -0.030077993 1.1431127 0.85682703 -2.0901737 -456.4238 0 707300 -456.4238 -456.4238 0.53475979 -0.22719789 0.24190173 1.5895755 -456.4238 0 707400 -456.4238 -456.4238 0.21509898 0.67848566 0.12778847 -0.16097721 -456.4238 0 707500 -456.4238 -456.4238 -9.447538e-05 -0.010412179 0.029816975 -0.019688222 -456.4238 0 707600 -456.4238 -456.4238 -5.8151142e-06 3.8857349e-05 -2.6120635e-05 -3.0182056e-05 -456.4238 0 707700 -456.4238 -456.4238 5.6682606e-06 2.3691596e-05 -1.4943378e-05 8.2565645e-06 -456.4238 0 707718 -456.4238 -456.4238 -1.5916406e-06 -1.7408273e-06 -8.0468254e-07 -2.2294119e-06 -456.4238 0 Loop time of 6.74544 on 1 procs for 694 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 = -456.423509454 -456.423804755 -456.423804755 Force two-norm initial, final = 0.414321 2.52153e-09 Force max component initial, final = 0.298409 1.82357e-09 Final line search alpha, max atom move = 1 1.82357e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0524 | 6.0524 | 6.0524 | 0.0 | 89.73 Neigh | 0.20711 | 0.20711 | 0.20711 | 0.0 | 3.07 Comm | 0.13977 | 0.13977 | 0.13977 | 0.0 | 2.07 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.00 Modify | 0.0014482 | 0.0014482 | 0.0014482 | 0.0 | 0.02 Other | | 0.3444 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707718 -456.40474 -456.40474 -113.81796 -185.42798 8.6786762 -164.70458 -456.40474 0 707800 -456.40482 -456.40482 -5.9369724 -30.412546 -5.4124985 18.014128 -456.40482 0 707900 -456.40483 -456.40483 -3.8798627 -9.0399167 -2.4806608 -0.11901057 -456.40483 0 708000 -456.40483 -456.40483 -0.1359978 0.37180857 -0.88588395 0.10608198 -456.40483 0 708100 -456.40483 -456.40483 -0.1723782 -0.1575243 -0.28032253 -0.07928778 -456.40483 0 708200 -456.40483 -456.40483 0.011622879 0.011930317 0.017572832 0.005365488 -456.40483 0 708300 -456.40483 -456.40483 0.00015729005 0.0005640165 0.0013726054 -0.0014647517 -456.40483 0 708400 -456.40483 -456.40483 -7.1354642e-05 -4.618409e-05 -0.00010355446 -6.4325378e-05 -456.40483 0 708500 -456.40483 -456.40483 7.3391582e-09 1.2030619e-08 -1.1492469e-08 2.1479324e-08 -456.40483 0 708577 -456.40483 -456.40483 -1.3028598e-09 -4.2564427e-08 1.0677712e-08 2.7978136e-08 -456.40483 0 Loop time of 8.30488 on 1 procs for 859 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 = -456.404742317 -456.404828796 -456.404828796 Force two-norm initial, final = 0.206342 4.3136e-11 Force max component initial, final = 0.151685 3.48185e-11 Final line search alpha, max atom move = 1 3.48185e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8598 | 6.8598 | 6.8598 | 0.0 | 82.60 Neigh | 0.25609 | 0.25609 | 0.25609 | 0.0 | 3.08 Comm | 0.30807 | 0.30807 | 0.30807 | 0.0 | 3.71 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0016944 | 0.0016944 | 0.0016944 | 0.0 | 0.02 Other | | 0.8789 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708577 -456.40893 -456.40893 -68.629256 -43.038456 -33.490535 -129.35878 -456.40893 0 708600 -456.40897 -456.40897 0.43716363 -1.2720629 4.1185297 -1.534976 -456.40897 0 708700 -456.40898 -456.40898 1.5897781 5.436886 3.384982 -4.0525338 -456.40898 0 708800 -456.40898 -456.40898 1.3315686 0.11382295 1.5273601 2.3535228 -456.40898 0 708900 -456.40898 -456.40898 -0.21036386 -0.12839121 -0.8713501 0.36864974 -456.40898 0 709000 -456.40898 -456.40898 -0.018713576 -0.12707073 -0.013227624 0.084157628 -456.40898 0 709100 -456.40898 -456.40898 -0.0027729114 -0.0021895708 -0.0043051025 -0.001824061 -456.40898 0 709155 -456.40898 -456.40898 0.00056256974 -0.0013142543 0.0011855892 0.0018163743 -456.40898 0 Loop time of 5.50108 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 = -456.408929725 -456.408980189 -456.408980189 Force two-norm initial, final = 0.119053 5.25415e-06 Force max component initial, final = 0.105813 1.48574e-06 Final line search alpha, max atom move = 1 1.48574e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6768 | 4.6768 | 4.6768 | 0.0 | 85.02 Neigh | 0.15691 | 0.15691 | 0.15691 | 0.0 | 2.85 Comm | 0.18503 | 0.18503 | 0.18503 | 0.0 | 3.36 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0011694 | 0.0011694 | 0.0011694 | 0.0 | 0.02 Other | | 0.4809 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709155 -456.43516 -456.43516 -115.13018 146.76608 -149.16404 -342.99256 -456.43516 0 709200 -456.43537 -456.43537 1.7721735 -4.685801 -3.369971 13.372292 -456.43537 0 709300 -456.43539 -456.43539 0.8681048 1.8990146 -0.66455181 1.3698516 -456.43539 0 709400 -456.43539 -456.43539 0.22510455 0.32756923 0.3374925 0.010251908 -456.43539 0 709500 -456.43539 -456.43539 0.0033016844 -0.0050937791 0.012141017 0.0028578152 -456.43539 0 709600 -456.43539 -456.43539 3.0401559e-05 3.0062519e-05 2.955712e-05 3.1585036e-05 -456.43539 0 709700 -456.43539 -456.43539 2.6540537e-07 2.6463259e-07 2.5244647e-07 2.7913705e-07 -456.43539 0 709756 -456.43539 -456.43539 2.4600826e-08 1.0510978e-08 1.0608095e-08 5.2683404e-08 -456.43539 0 Loop time of 5.84199 on 1 procs for 601 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 = -456.435156026 -456.435391518 -456.435391518 Force two-norm initial, final = 0.338387 5.83838e-11 Force max component initial, final = 0.280549 4.30928e-11 Final line search alpha, max atom move = 1 4.30928e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7988 | 4.7988 | 4.7988 | 0.0 | 82.14 Neigh | 0.1895 | 0.1895 | 0.1895 | 0.0 | 3.24 Comm | 0.26957 | 0.26957 | 0.26957 | 0.0 | 4.61 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.021552 | 0.021552 | 0.021552 | 0.0 | 0.37 Other | | 0.5623 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709756 -456.48166 -456.48166 -189.13616 428.95769 -276.38365 -719.98252 -456.48166 0 709800 -456.48242 -456.48242 -0.017835631 -71.952979 18.786911 53.112562 -456.48242 0 709900 -456.48252 -456.48252 -5.3778618 10.223425 -5.7418949 -20.615115 -456.48252 0 710000 -456.48253 -456.48253 0.69339644 5.1072195 -6.492634 3.4656038 -456.48253 0 710100 -456.48253 -456.48253 -0.32551652 -0.360631 -0.25149701 -0.36442155 -456.48253 0 710200 -456.48253 -456.48253 0.0092889828 0.0077368244 0.071800129 -0.051670005 -456.48253 0 710300 -456.48253 -456.48253 0.0052704233 0.010242755 0.0042245572 0.0013439576 -456.48253 0 710400 -456.48253 -456.48253 0.00016313683 0.00059204873 -6.0661381e-05 -4.1976854e-05 -456.48253 0 710500 -456.48253 -456.48253 1.4181659e-06 1.5359394e-06 1.6496256e-06 1.0689327e-06 -456.48253 0 710565 -456.48253 -456.48253 1.4767095e-08 -6.902442e-12 2.1400508e-08 2.290768e-08 -456.48253 0 Loop time of 8.04782 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.48165829 -456.482528382 -456.482528382 Force two-norm initial, final = 0.734697 2.86915e-11 Force max component initial, final = 0.588866 1.87374e-11 Final line search alpha, max atom move = 1 1.87374e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.568 | 6.568 | 6.568 | 0.0 | 81.61 Neigh | 0.35571 | 0.35571 | 0.35571 | 0.0 | 4.42 Comm | 0.35275 | 0.35275 | 0.35275 | 0.0 | 4.38 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.00 Modify | 0.022027 | 0.022027 | 0.022027 | 0.0 | 0.27 Other | | 0.749 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710565 -456.54413 -456.54413 -188.21523 645.92931 -350.10562 -860.46937 -456.54413 0 710600 -456.5453 -456.5453 -2.1728562 4.1691539 -54.463597 43.775875 -456.5453 0 710700 -456.54543 -456.54543 -2.983521 -1.0489607 -0.81728658 -7.0843155 -456.54543 0 710800 -456.54544 -456.54544 -0.84316515 2.3739396 -7.8469917 2.9435567 -456.54544 0 710900 -456.54544 -456.54544 -0.15876748 -0.14880999 -0.49686412 0.16937166 -456.54544 0 711000 -456.54544 -456.54544 -0.010807872 -0.027211446 -0.001272319 -0.0039398503 -456.54544 0 711100 -456.54544 -456.54544 4.0720188e-05 4.4203178e-05 2.6803279e-05 5.1154107e-05 -456.54544 0 711111 -456.54544 -456.54544 5.2049585e-07 -1.4564574e-05 -1.5224996e-06 1.7648561e-05 -456.54544 0 Loop time of 5.43694 on 1 procs for 546 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 = -456.54413019 -456.545436673 -456.545436673 Force two-norm initial, final = 0.941664 2.49011e-08 Force max component initial, final = 0.703688 1.44346e-08 Final line search alpha, max atom move = 1 1.44346e-08 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5208 | 4.5208 | 4.5208 | 0.0 | 83.15 Neigh | 0.20603 | 0.20603 | 0.20603 | 0.0 | 3.79 Comm | 0.24384 | 0.24384 | 0.24384 | 0.0 | 4.48 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.02 Other | | 0.465 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711111 -456.61864 -456.61864 -181.60216 614.7083 -440.19186 -719.32294 -456.61864 0 711200 -456.61997 -456.61997 -16.957701 -33.09355 4.4215109 -22.201065 -456.61997 0 711300 -456.61999 -456.61999 0.86944459 2.382453 1.6279668 -1.402086 -456.61999 0 711400 -456.61999 -456.61999 0.32983663 -0.71330118 -0.072264991 1.7750761 -456.61999 0 711500 -456.61999 -456.61999 1.0134875 1.1636017 0.31215462 1.5647062 -456.61999 0 711600 -456.61999 -456.61999 0.0029652138 -0.061179043 0.07773899 -0.0076643048 -456.61999 0 711700 -456.61999 -456.61999 -0.0003625471 -0.0011562617 0.0014198928 -0.0013512724 -456.61999 0 711800 -456.61999 -456.61999 7.9370984e-05 3.0918601e-05 0.00011091007 9.6284283e-05 -456.61999 0 711900 -456.61999 -456.61999 1.3970453e-08 -1.9282892e-09 3.3343555e-08 1.0496092e-08 -456.61999 0 711953 -456.61999 -456.61999 1.3815377e-08 4.5494643e-08 6.6626228e-08 -7.0674741e-08 -456.61999 0 Loop time of 8.23087 on 1 procs for 842 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.618644094 -456.619987455 -456.619987455 Force two-norm initial, final = 0.876301 9.00829e-11 Force max component initial, final = 0.588192 5.77956e-11 Final line search alpha, max atom move = 1 5.77956e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7374 | 6.7374 | 6.7374 | 0.0 | 81.86 Neigh | 0.28665 | 0.28665 | 0.28665 | 0.0 | 3.48 Comm | 0.38954 | 0.38954 | 0.38954 | 0.0 | 4.73 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.0016592 | 0.0016592 | 0.0016592 | 0.0 | 0.02 Other | | 0.8153 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711953 -456.69507 -456.69507 -152.17868 829.94344 -561.83851 -724.64095 -456.69507 0 712000 -456.69648 -456.69648 35.460122 91.372451 40.553115 -25.5452 -456.69648 0 712100 -456.69653 -456.69653 3.7201918 -2.3046043 4.6453622 8.8198175 -456.69653 0 712200 -456.69654 -456.69654 0.54564139 0.49711256 0.53996108 0.59985053 -456.69654 0 712300 -456.69654 -456.69654 0.29022948 0.12473164 0.33838936 0.40756744 -456.69654 0 712400 -456.69654 -456.69654 0.10470452 0.3104927 0.055420572 -0.051799701 -456.69654 0 712500 -456.69654 -456.69654 0.00055700508 -0.0036636453 0.0067931537 -0.0014584931 -456.69654 0 712530 -456.69654 -456.69654 0.00061252766 0.00070155994 -0.00020375752 0.0013397806 -456.69654 0 Loop time of 5.68092 on 1 procs for 577 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 = -456.695069829 -456.696535232 -456.696535232 Force two-norm initial, final = 1.03132 1.32875e-06 Force max component initial, final = 0.678572 1.09554e-06 Final line search alpha, max atom move = 1 1.09554e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6755 | 4.6755 | 4.6755 | 0.0 | 82.30 Neigh | 0.26509 | 0.26509 | 0.26509 | 0.0 | 4.67 Comm | 0.24916 | 0.24916 | 0.24916 | 0.0 | 4.39 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.02 Other | | 0.4898 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712530 -456.76482 -456.76482 -137.49716 868.55491 -623.29112 -657.75527 -456.76482 0 712600 -456.76607 -456.76607 -46.154121 -18.305162 -54.175079 -65.982123 -456.76607 0 712700 -456.7661 -456.7661 -1.1432475 -0.9791435 -2.2133042 -0.23729469 -456.7661 0 712800 -456.7661 -456.7661 -0.23388939 -0.11443197 -0.12610359 -0.4611326 -456.7661 0 712900 -456.7661 -456.7661 -0.26129888 -0.41794937 -0.14208948 -0.2238578 -456.7661 0 713000 -456.7661 -456.7661 -0.00010203046 -0.00048788571 0.0019723684 -0.0017905741 -456.7661 0 713100 -456.7661 -456.7661 -2.4432774e-06 -4.1784773e-05 2.6342944e-05 8.1119966e-06 -456.7661 0 713200 -456.7661 -456.7661 -1.4651535e-07 -3.7327005e-07 2.4661208e-08 -9.0937195e-08 -456.7661 0 713300 -456.7661 -456.7661 4.1772037e-08 4.9744261e-08 3.1444474e-08 4.4127375e-08 -456.7661 0 713329 -456.7661 -456.7661 -1.1634824e-08 -4.3387461e-09 -7.2924764e-09 -2.327325e-08 -456.7661 0 Loop time of 7.72422 on 1 procs for 799 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.764816104 -456.766097385 -456.766097385 Force two-norm initial, final = 1.04263 2.34462e-11 Force max component initial, final = 0.710076 1.90287e-11 Final line search alpha, max atom move = 1 1.90287e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2766 | 6.2766 | 6.2766 | 0.0 | 81.26 Neigh | 0.19807 | 0.19807 | 0.19807 | 0.0 | 2.56 Comm | 0.27236 | 0.27236 | 0.27236 | 0.0 | 3.53 Output | 0.020612 | 0.020612 | 0.020612 | 0.0 | 0.27 Modify | 0.0015719 | 0.0015719 | 0.0015719 | 0.0 | 0.02 Other | | 0.955 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713329 -456.81737 -456.81737 -71.408621 915.17395 -646.67986 -482.71996 -456.81737 0 713400 -456.81816 -456.81816 2.5643019 -11.920152 5.0628548 14.550202 -456.81816 0 713500 -456.81818 -456.81818 2.4844818 1.9028602 3.7502275 1.8003578 -456.81818 0 713600 -456.81818 -456.81818 -2.5509032 -1.6521553 -0.65898715 -5.3415673 -456.81818 0 713700 -456.81819 -456.81819 -0.07458991 0.21340771 -0.3071322 -0.13004524 -456.81819 0 713800 -456.81819 -456.81819 -0.0038536688 -3.4677756e-05 -0.0063003503 -0.0052259783 -456.81819 0 713900 -456.81819 -456.81819 -0.00038148734 4.9411643e-05 -0.00069300062 -0.00050087305 -456.81819 0 714000 -456.81819 -456.81819 -9.4755565e-06 2.286848e-05 -3.4335556e-05 -1.6959593e-05 -456.81819 0 714100 -456.81819 -456.81819 2.1167377e-07 -2.9465216e-07 -3.3375604e-07 1.2634295e-06 -456.81819 0 714200 -456.81819 -456.81819 4.6028092e-09 -2.2896182e-08 2.7584029e-08 9.1205813e-09 -456.81819 0 714271 -456.81819 -456.81819 3.1048618e-09 6.0930671e-09 3.4320336e-10 2.8783151e-09 -456.81819 0 Loop time of 9.09543 on 1 procs for 942 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 = -456.817366539 -456.818185055 -456.818185055 Force two-norm initial, final = 1.00671 5.84475e-12 Force max component initial, final = 0.748127 4.97879e-12 Final line search alpha, max atom move = 1 4.97879e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7416 | 7.7416 | 7.7416 | 0.0 | 85.12 Neigh | 0.22558 | 0.22558 | 0.22558 | 0.0 | 2.48 Comm | 0.26334 | 0.26334 | 0.26334 | 0.0 | 2.90 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.0018408 | 0.0018408 | 0.0018408 | 0.0 | 0.02 Other | | 0.8627 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714271 -456.84057 -456.84057 -12.554958 851.73267 -682.07384 -207.3237 -456.84057 0 714300 -456.84089 -456.84089 4.4157257 35.382122 18.381766 -40.516711 -456.84089 0 714400 -456.84091 -456.84091 1.7495592 -0.091324868 -0.056785582 5.3967879 -456.84091 0 714500 -456.84091 -456.84091 1.9195032 3.7942214 1.4076294 0.55665872 -456.84091 0 714600 -456.84091 -456.84091 0.024781404 0.024622599 0.015452308 0.034269303 -456.84091 0 714700 -456.84091 -456.84091 7.3962443e-07 -1.7385021e-06 4.8640224e-06 -9.0664705e-07 -456.84091 0 714800 -456.84091 -456.84091 -2.0887705e-08 -2.1795169e-08 -1.596808e-08 -2.4899867e-08 -456.84091 0 714857 -456.84091 -456.84091 -1.828934e-09 4.1874281e-10 -1.7111458e-09 -4.1943989e-09 -456.84091 0 Loop time of 5.62972 on 1 procs for 586 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 = -456.840571228 -456.840908258 -456.840908258 Force two-norm initial, final = 0.910085 9.01565e-12 Force max component initial, final = 0.696236 3.42884e-12 Final line search alpha, max atom move = 1 3.42884e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6918 | 4.6918 | 4.6918 | 0.0 | 83.34 Neigh | 0.16173 | 0.16173 | 0.16173 | 0.0 | 2.87 Comm | 0.14963 | 0.14963 | 0.14963 | 0.0 | 2.66 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.02 Other | | 0.6253 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714857 -456.82533 -456.82533 -31.994057 513.82545 -738.61203 128.80441 -456.82533 0 714900 -456.82553 -456.82553 0.054712439 0.47926654 0.49203596 -0.80716518 -456.82553 0 715000 -456.82554 -456.82554 1.3029997 -1.5829467 2.9067519 2.5851938 -456.82554 0 715100 -456.82554 -456.82554 0.063309248 -0.30059728 0.40735662 0.083168403 -456.82554 0 715200 -456.82554 -456.82554 0.14360597 1.197417 -0.089059787 -0.67753927 -456.82554 0 715300 -456.82554 -456.82554 -0.27816563 -0.36498745 0.024955977 -0.49446543 -456.82554 0 715400 -456.82554 -456.82554 -0.0016734322 -0.0052678214 -0.0012119602 0.0014594849 -456.82554 0 715500 -456.82554 -456.82554 -4.7535402e-05 -3.7977988e-05 -0.00010822706 3.5988432e-06 -456.82554 0 715600 -456.82554 -456.82554 3.3784325e-08 -4.3598325e-07 4.1975838e-07 1.1757785e-07 -456.82554 0 715685 -456.82554 -456.82554 -3.1566217e-10 4.1498952e-09 -2.0582034e-09 -3.0386783e-09 -456.82554 0 Loop time of 7.84528 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 = -456.825330538 -456.82553916 -456.82553916 Force two-norm initial, final = 0.744557 6.12449e-12 Force max component initial, final = 0.603762 3.39139e-12 Final line search alpha, max atom move = 1 3.39139e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7043 | 6.7043 | 6.7043 | 0.0 | 85.46 Neigh | 0.075079 | 0.075079 | 0.075079 | 0.0 | 0.96 Comm | 0.28838 | 0.28838 | 0.28838 | 0.0 | 3.68 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.022036 | 0.022036 | 0.022036 | 0.0 | 0.28 Other | | 0.7552 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715685 -456.76483 -456.76483 121.37284 467.28492 -680.155 576.98861 -456.76483 0 715700 -456.76564 -456.76564 -15.524632 -6.710416 -9.344041 -30.519438 -456.76564 0 715800 -456.7658 -456.7658 1.698518 2.6393414 -4.938822 7.3950347 -456.7658 0 715900 -456.7658 -456.7658 -0.055416225 0.29328149 0.075360636 -0.5348908 -456.7658 0 716000 -456.7658 -456.7658 -0.014631978 -0.017413868 -0.011890107 -0.014591959 -456.7658 0 716077 -456.7658 -456.7658 1.1775417e-06 -2.755283e-05 -4.3262291e-05 7.4347746e-05 -456.7658 0 Loop time of 3.90923 on 1 procs for 392 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.764827526 -456.76579672 -456.76579672 Force two-norm initial, final = 0.839898 2.67289e-07 Force max component initial, final = 0.555968 6.07674e-08 Final line search alpha, max atom move = 1 6.07674e-08 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2921 | 3.2921 | 3.2921 | 0.0 | 84.21 Neigh | 0.20336 | 0.20336 | 0.20336 | 0.0 | 5.20 Comm | 0.11696 | 0.11696 | 0.11696 | 0.0 | 2.99 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.02 Other | | 0.2959 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716077 -456.65731 -456.65731 186.92915 116.31883 -580.38865 1024.8573 -456.65731 0 716100 -456.65963 -456.65963 -205.63014 -192.10669 9.4808624 -434.26461 -456.65963 0 716200 -456.65993 -456.65993 3.0412085 2.7331676 2.4616887 3.9287692 -456.65993 0 716300 -456.65993 -456.65993 0.26985866 0.77847665 0.54115474 -0.51005542 -456.65993 0 716400 -456.65993 -456.65993 -0.062130418 -0.10642292 0.20211022 -0.28207855 -456.65993 0 716500 -456.65993 -456.65993 0.17501717 0.15874716 0.21825184 0.1480525 -456.65993 0 716600 -456.65993 -456.65993 0.020891057 0.067840138 0.0076790602 -0.012846028 -456.65993 0 716700 -456.65993 -456.65993 0.00054874743 0.001646328 0.0030980303 -0.0030981161 -456.65993 0 716800 -456.65993 -456.65993 -1.0197537e-05 -0.0039430573 0.0037796417 0.00013282294 -456.65993 0 716900 -456.65993 -456.65993 -5.9043963e-08 -1.3851082e-07 -2.1583999e-07 1.7721892e-07 -456.65993 0 716929 -456.65993 -456.65993 1.2578301e-08 -3.0202171e-08 1.791908e-08 5.0017994e-08 -456.65993 0 Loop time of 8.24754 on 1 procs for 852 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 = -456.6573091 -456.659928697 -456.659928697 Force two-norm initial, final = 1.0101 5.58356e-11 Force max component initial, final = 0.83779 4.08811e-11 Final line search alpha, max atom move = 1 4.08811e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8736 | 6.8736 | 6.8736 | 0.0 | 83.34 Neigh | 0.27555 | 0.27555 | 0.27555 | 0.0 | 3.34 Comm | 0.33286 | 0.33286 | 0.33286 | 0.0 | 4.04 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.0017188 | 0.0017188 | 0.0017188 | 0.0 | 0.02 Other | | 0.7635 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4794 ave 4794 max 4794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716929 -456.50803 -456.50803 370.89604 16.011636 -390.69095 1487.3674 -456.50803 0 717000 -456.51344 -456.51344 19.988091 6.7444765 6.733015 46.486782 -456.51344 0 717100 -456.51357 -456.51357 3.998629 5.7722196 4.5924246 1.6312428 -456.51357 0 717200 -456.51358 -456.51358 1.5328652 0.443623 2.0690889 2.0858838 -456.51358 0 717300 -456.51358 -456.51358 2.0654479 0.28768619 -1.1715611 7.0802185 -456.51358 0 717400 -456.51358 -456.51358 -0.30415654 0.51594565 -0.57788214 -0.85053313 -456.51358 0 717500 -456.51358 -456.51358 0.063173454 -0.058807318 0.14475089 0.10357679 -456.51358 0 717600 -456.51358 -456.51358 -0.11421332 0.023059309 -0.29154904 -0.074150229 -456.51358 0 717638 -456.51358 -456.51358 -0.060998569 -0.063736894 -0.075370967 -0.043887846 -456.51358 0 Loop time of 7.09527 on 1 procs for 709 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.508027731 -456.513580378 -456.513580378 Force two-norm initial, final = 1.32382 9.03836e-05 Force max component initial, final = 1.21601 6.1644e-05 Final line search alpha, max atom move = 1 6.1644e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1168 | 6.1168 | 6.1168 | 0.0 | 86.21 Neigh | 0.33149 | 0.33149 | 0.33149 | 0.0 | 4.67 Comm | 0.28673 | 0.28673 | 0.28673 | 0.0 | 4.04 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.0013835 | 0.0013835 | 0.0013835 | 0.0 | 0.02 Other | | 0.3586 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717638 -456.32809 -456.32809 410.76714 -222.15733 -364.31499 1818.7737 -456.32809 0 717700 -456.33547 -456.33547 -10.726434 -45.771913 -0.0012364786 13.593847 -456.33547 0 717800 -456.33568 -456.33568 0.12280708 0.28634288 0.5733354 -0.49125705 -456.33568 0 717900 -456.33569 -456.33569 -0.64671521 0.10361916 0.66762727 -2.7113921 -456.33569 0 718000 -456.33569 -456.33569 -2.3521103 2.4034832 -3.5364382 -5.9233759 -456.33569 0 718100 -456.33569 -456.33569 0.43850298 0.57680611 -0.3780518 1.1167546 -456.33569 0 718200 -456.33569 -456.33569 0.32628002 0.25663788 0.35822631 0.36397587 -456.33569 0 718300 -456.33569 -456.33569 0.047836579 -0.28465516 0.98678121 -0.55861631 -456.33569 0 718400 -456.33569 -456.33569 0.029883129 0.13981381 0.21428376 -0.26444818 -456.33569 0 718500 -456.33569 -456.33569 0.033910167 -0.01914542 -0.02560185 0.14647777 -456.33569 0 718600 -456.33569 -456.33569 -0.039602635 -0.026386672 -0.065288499 -0.027132735 -456.33569 0 718685 -456.33569 -456.33569 -0.0071719786 0.0096580336 -0.028124485 -0.003049484 -456.33569 0 Loop time of 10.1867 on 1 procs for 1047 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 = -456.328090692 -456.335688797 -456.335688797 Force two-norm initial, final = 1.60823 3.52603e-05 Force max component initial, final = 1.48735 2.30081e-05 Final line search alpha, max atom move = 1 2.30081e-05 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9461 | 8.9461 | 8.9461 | 0.0 | 87.82 Neigh | 0.26455 | 0.26455 | 0.26455 | 0.0 | 2.60 Comm | 0.26652 | 0.26652 | 0.26652 | 0.0 | 2.62 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.0021195 | 0.0021195 | 0.0021195 | 0.0 | 0.02 Other | | 0.707 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4789 ave 4789 max 4789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718685 -456.12913 -456.12913 489.43979 -294.41916 -357.38715 2120.1257 -456.12913 0 718700 -456.13701 -456.13701 121.33196 221.38635 -220.50945 363.11897 -456.13701 0 718800 -456.13865 -456.13865 18.743136 11.577217 35.601042 9.0511476 -456.13865 0 718900 -456.13866 -456.13866 -0.10090104 -1.4188294 4.9094223 -3.793296 -456.13866 0 719000 -456.13867 -456.13867 -1.9304869 -3.780798 -0.66911703 -1.3415456 -456.13867 0 719100 -456.13867 -456.13867 -0.31696783 -0.64396459 -0.17915496 -0.12778394 -456.13867 0 719177 -456.13867 -456.13867 0.066083716 0.10685978 0.04991043 0.041480934 -456.13867 0 Loop time of 5.05342 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 = -456.129133859 -456.138666144 -456.138666144 Force two-norm initial, final = 1.86298 0.000144183 Force max component initial, final = 1.73432 8.74552e-05 Final line search alpha, max atom move = 1 8.74552e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0504 | 4.0504 | 4.0504 | 0.0 | 80.15 Neigh | 0.42393 | 0.42393 | 0.42393 | 0.0 | 8.39 Comm | 0.18222 | 0.18222 | 0.18222 | 0.0 | 3.61 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.02 Other | | 0.3957 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719177 -455.92332 -455.92332 511.8853 -431.93119 -277.82362 2245.4107 -455.92332 0 719200 -455.93277 -455.93277 -106.8827 -175.23916 -90.549348 -54.859575 -455.93277 0 719300 -455.93386 -455.93386 49.182582 74.995568 47.266685 25.285492 -455.93386 0 719400 -455.93388 -455.93388 7.2025122 4.8646849 7.5059445 9.236907 -455.93388 0 719500 -455.93388 -455.93388 -3.7218375 1.1801133 -3.6572585 -8.6883674 -455.93388 0 719600 -455.93388 -455.93388 -0.48367884 -0.42206739 -0.71153015 -0.31743897 -455.93388 0 719700 -455.93388 -455.93388 0.032867166 0.049670773 -0.038287307 0.087218033 -455.93388 0 719800 -455.93388 -455.93388 0.0051131659 0.0045122702 0.0038708014 0.0069564262 -455.93388 0 719900 -455.93388 -455.93388 3.2880817e-06 6.8530521e-06 2.8142131e-05 -2.5130938e-05 -455.93388 0 719982 -455.93388 -455.93388 -1.4369099e-08 -8.8407288e-09 -3.5996829e-08 1.7302613e-09 -455.93388 0 Loop time of 8.0195 on 1 procs for 805 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 = -455.923322431 -455.933880623 -455.933880623 Force two-norm initial, final = 1.9758 1.99466e-10 Force max component initial, final = 1.83736 4.36213e-11 Final line search alpha, max atom move = 1 4.36213e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4493 | 6.4493 | 6.4493 | 0.0 | 80.42 Neigh | 0.49929 | 0.49929 | 0.49929 | 0.0 | 6.23 Comm | 0.23952 | 0.23952 | 0.23952 | 0.0 | 2.99 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.00 Modify | 0.0015528 | 0.0015528 | 0.0015528 | 0.0 | 0.02 Other | | 0.8296 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 107 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719982 -455.72218 -455.72218 445.044 -622.09382 -214.17003 2171.3959 -455.72218 0 720000 -455.73108 -455.73108 -25.574285 358.25975 184.44195 -619.42456 -455.73108 0 720100 -455.73218 -455.73218 3.0990951 0.9780842 2.0209409 6.2982603 -455.73218 0 720200 -455.73219 -455.73219 -4.6360181 -4.0521283 -1.9007844 -7.9551416 -455.73219 0 720300 -455.73219 -455.73219 -0.17969643 -0.54237201 -0.2339736 0.23725632 -455.73219 0 720400 -455.73219 -455.73219 0.05879624 0.55520974 -0.12606479 -0.25275623 -455.73219 0 720500 -455.73219 -455.73219 0.035592546 0.12519588 -0.067210708 0.048792471 -455.73219 0 720600 -455.73219 -455.73219 -0.0075824482 -0.020242333 -0.011048706 0.0085436938 -455.73219 0 720700 -455.73219 -455.73219 -0.00040704955 0.0030136075 -0.0036607575 -0.00057399864 -455.73219 0 720800 -455.73219 -455.73219 8.9733491e-08 -1.8838174e-06 2.3179288e-06 -1.6491093e-07 -455.73219 0 720900 -455.73219 -455.73219 7.3068335e-08 1.1377645e-07 8.8564977e-08 1.6863579e-08 -455.73219 0 720948 -455.73219 -455.73219 -2.7029856e-08 -4.9890611e-08 -3.7585957e-09 -2.7440361e-08 -455.73219 0 Loop time of 9.33805 on 1 procs for 966 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 = -455.722176017 -455.732190043 -455.732190043 Force two-norm initial, final = 1.94646 4.81543e-11 Force max component initial, final = 1.77744 4.08625e-11 Final line search alpha, max atom move = 1 4.08625e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1471 | 8.1471 | 8.1471 | 0.0 | 87.25 Neigh | 0.41633 | 0.41633 | 0.41633 | 0.0 | 4.46 Comm | 0.21246 | 0.21246 | 0.21246 | 0.0 | 2.28 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.0018611 | 0.0018611 | 0.0018611 | 0.0 | 0.02 Other | | 0.5599 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720948 -455.69712 -455.69712 76.96364 -34.329633 -91.02912 356.24967 -455.69712 0 721000 -455.6974 -455.6974 1.2971474 -1.3741196 0.2229402 5.0426216 -455.6974 0 721100 -455.69741 -455.69741 2.0304962 0.78432344 2.9235559 2.3836094 -455.69741 0 721200 -455.69741 -455.69741 0.21479775 1.8656694 -0.6930233 -0.52825284 -455.69741 0 721300 -455.69741 -455.69741 0.9329798 1.3077028 0.50968965 0.98154698 -455.69741 0 721400 -455.69741 -455.69741 0.027245576 0.038280916 0.016542085 0.026913725 -455.69741 0 721500 -455.69741 -455.69741 0.0042423848 -0.005307972 0.017378518 0.00065660857 -455.69741 0 721575 -455.69741 -455.69741 -0.00053564814 -0.00095854114 0.00015533651 -0.0008037398 -455.69741 0 Loop time of 6.07967 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 = -455.697121642 -455.697410824 -455.697410824 Force two-norm initial, final = 0.316698 2.85187e-06 Force max component initial, final = 0.291714 7.8495e-07 Final line search alpha, max atom move = 1 7.8495e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1241 | 5.1241 | 5.1241 | 0.0 | 84.28 Neigh | 0.20644 | 0.20644 | 0.20644 | 0.0 | 3.40 Comm | 0.11245 | 0.11245 | 0.11245 | 0.0 | 1.85 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0012555 | 0.0012555 | 0.0012555 | 0.0 | 0.02 Other | | 0.6352 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721575 -455.4946 -455.4946 557.84425 -493.29336 -59.92447 2226.7506 -455.4946 0 721600 -455.50409 -455.50409 -34.700663 -64.561694 -89.81243 50.272135 -455.50409 0 721700 -455.50526 -455.50526 -2.2710069 -0.92269355 -3.95898 -1.9313472 -455.50526 0 721800 -455.50526 -455.50526 0.11586162 0.35586978 0.27836175 -0.28664669 -455.50526 0 721900 -455.50526 -455.50526 0.59430179 0.97384565 0.27926071 0.529799 -455.50526 0 722000 -455.50526 -455.50526 -0.0013161221 0.00663295 0.0039687396 -0.014550056 -455.50526 0 722100 -455.50526 -455.50526 -5.3761567e-05 -8.7851268e-05 -3.8878944e-05 -3.455449e-05 -455.50526 0 722122 -455.50526 -455.50526 -4.6242307e-06 2.7815874e-05 1.1533555e-05 -5.3222121e-05 -455.50526 0 Loop time of 5.42782 on 1 procs for 547 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 = -455.49460481 -455.50526165 -455.50526165 Force two-norm initial, final = 1.95439 5.22565e-08 Force max component initial, final = 1.82347 4.35795e-08 Final line search alpha, max atom move = 1 4.35795e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5084 | 4.5084 | 4.5084 | 0.0 | 83.06 Neigh | 0.3111 | 0.3111 | 0.3111 | 0.0 | 5.73 Comm | 0.18747 | 0.18747 | 0.18747 | 0.0 | 3.45 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.02 Other | | 0.4195 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722122 -455.32657 -455.32657 445.08279 -470.92548 -141.1232 1947.297 -455.32657 0 722200 -455.33447 -455.33447 20.551955 21.176395 21.735674 18.743797 -455.33447 0 722300 -455.33455 -455.33455 2.4225577 5.8630724 8.6901168 -7.285516 -455.33455 0 722400 -455.33456 -455.33456 0.14317344 -0.87709625 1.7984957 -0.49187914 -455.33456 0 722500 -455.33456 -455.33456 0.62474422 0.90096172 0.63837772 0.33489322 -455.33456 0 722600 -455.33456 -455.33456 0.15537019 0.22142107 0.044404416 0.20028509 -455.33456 0 722700 -455.33456 -455.33456 -0.012688907 -0.04625572 0.01808594 -0.0098969416 -455.33456 0 722767 -455.33456 -455.33456 -0.0028120573 -0.007832051 -0.012540433 0.011936312 -455.33456 0 Loop time of 6.45602 on 1 procs for 645 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 = -455.326572356 -455.334556927 -455.334556927 Force two-norm initial, final = 1.72269 1.68915e-05 Force max component initial, final = 1.59543 1.02776e-05 Final line search alpha, max atom move = 1 1.02776e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3019 | 5.3019 | 5.3019 | 0.0 | 82.12 Neigh | 0.36062 | 0.36062 | 0.36062 | 0.0 | 5.59 Comm | 0.13669 | 0.13669 | 0.13669 | 0.0 | 2.12 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.021645 | 0.021645 | 0.021645 | 0.0 | 0.34 Other | | 0.635 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722767 -455.18135 -455.18135 361.27914 -504.55368 -108.03844 1696.4295 -455.18135 0 722800 -455.18669 -455.18669 -40.244172 -29.430709 -53.121253 -38.180556 -455.18669 0 722900 -455.18717 -455.18717 -10.308571 -25.747547 -16.743515 11.565349 -455.18717 0 723000 -455.18719 -455.18719 1.5441797 0.65811624 1.8557758 2.1186472 -455.18719 0 723100 -455.18719 -455.18719 0.037760033 0.032774118 -0.011341395 0.091847377 -455.18719 0 723200 -455.18719 -455.18719 0.0086095999 0.014215655 0.022739375 -0.01112623 -455.18719 0 723300 -455.18719 -455.18719 0.0008619627 0.0012091444 -0.00091467642 0.0022914201 -455.18719 0 723400 -455.18719 -455.18719 0.00051159607 0.00064681765 0.0013731695 -0.00048519894 -455.18719 0 723500 -455.18719 -455.18719 -8.7349887e-06 5.2747129e-05 3.0910645e-05 -0.00010986274 -455.18719 0 723589 -455.18719 -455.18719 2.1479842e-08 6.5873916e-08 1.3796894e-07 -1.3940333e-07 -455.18719 0 Loop time of 8.02031 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.181348136 -455.187185432 -455.187185432 Force two-norm initial, final = 1.51835 1.74084e-10 Force max component initial, final = 1.39038 1.14245e-10 Final line search alpha, max atom move = 1 1.14245e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4829 | 6.4829 | 6.4829 | 0.0 | 80.83 Neigh | 0.38366 | 0.38366 | 0.38366 | 0.0 | 4.78 Comm | 0.29924 | 0.29924 | 0.29924 | 0.0 | 3.73 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.042471 | 0.042471 | 0.042471 | 0.0 | 0.53 Other | | 0.8116 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723589 -455.06203 -455.06203 334.10964 -498.25584 -79.1178 1579.7026 -455.06203 0 723600 -455.06531 -455.06531 -176.02255 -205.47461 -33.091158 -289.50187 -455.06531 0 723700 -455.06652 -455.06652 -43.83614 -67.099806 0.92091303 -65.329527 -455.06652 0 723800 -455.06656 -455.06656 -4.1580143 10.720275 -20.741543 -2.4527751 -455.06656 0 723900 -455.06656 -455.06656 0.032337929 -0.037413051 0.015577026 0.11884981 -455.06656 0 723965 -455.06656 -455.06656 -0.0022030941 -0.035297989 0.0026792308 0.026009476 -455.06656 0 Loop time of 3.9805 on 1 procs for 376 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.062028697 -455.066557728 -455.066557728 Force two-norm initial, final = 1.40854 6.04159e-05 Force max component initial, final = 1.29512 2.89531e-05 Final line search alpha, max atom move = 1 2.89531e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2141 | 3.2141 | 3.2141 | 0.0 | 80.75 Neigh | 0.36474 | 0.36474 | 0.36474 | 0.0 | 9.16 Comm | 0.15999 | 0.15999 | 0.15999 | 0.0 | 4.02 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.02 Other | | 0.2407 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723965 -454.97191 -454.97191 205.72509 -390.56849 -63.754873 1071.4986 -454.97191 0 724000 -454.974 -454.974 -10.647343 -28.908996 -68.784869 65.751836 -454.974 0 724100 -454.97414 -454.97414 0.85403388 14.751812 -4.2728904 -7.9168199 -454.97414 0 724200 -454.97414 -454.97414 -0.17391296 1.5706112 -1.1204316 -0.97191851 -454.97414 0 724300 -454.97414 -454.97414 -0.051745061 -0.3499005 -0.69187695 0.88654227 -454.97414 0 724400 -454.97414 -454.97414 0.065187002 0.020299368 0.094468372 0.080793265 -454.97414 0 724500 -454.97414 -454.97414 0.001077056 -0.0065103618 0.0065180692 0.0032234605 -454.97414 0 724600 -454.97414 -454.97414 0.00017731348 0.00017125492 0.00019086014 0.00016982537 -454.97414 0 724700 -454.97414 -454.97414 1.0471263e-07 -1.2322601e-05 -5.2557312e-06 1.789247e-05 -454.97414 0 724800 -454.97414 -454.97414 -8.9874916e-09 -1.9487573e-09 -1.1251649e-08 -1.3762068e-08 -454.97414 0 724854 -454.97414 -454.97414 1.6264599e-09 2.7120944e-09 3.003267e-09 -8.3598169e-10 -454.97414 0 Loop time of 8.6055 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 = -454.971907072 -454.974139237 -454.974139237 Force two-norm initial, final = 0.976583 4.87492e-12 Force max component initial, final = 0.87877 2.46338e-12 Final line search alpha, max atom move = 1 2.46338e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1853 | 7.1853 | 7.1853 | 0.0 | 83.50 Neigh | 0.29642 | 0.29642 | 0.29642 | 0.0 | 3.44 Comm | 0.24583 | 0.24583 | 0.24583 | 0.0 | 2.86 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.00 Modify | 0.022191 | 0.022191 | 0.022191 | 0.0 | 0.26 Other | | 0.8554 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24959 ave 24959 max 24959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24959 Ave neighs/atom = 215.164 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724854 -454.90866 -454.90866 143.17423 -272.71184 -44.029087 746.26361 -454.90866 0 724900 -454.90972 -454.90972 -6.1441054 -1.6622923 -17.816408 1.0463842 -454.90972 0 725000 -454.90975 -454.90975 1.5478182 1.1074053 3.1768616 0.35918773 -454.90975 0 725100 -454.90975 -454.90975 0.2873873 -0.23041837 0.31568903 0.77689123 -454.90975 0 725200 -454.90975 -454.90975 -0.0064282709 -0.012989031 -0.0015361828 -0.0047595986 -454.90975 0 725300 -454.90975 -454.90975 4.2123482e-05 0.00014509337 0.00031001575 -0.00032873868 -454.90975 0 725398 -454.90975 -454.90975 -5.2672798e-08 8.209255e-08 -3.7452942e-07 1.3441848e-07 -454.90975 0 Loop time of 5.2596 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.908663096 -454.909751847 -454.909751847 Force two-norm initial, final = 0.680388 5.42561e-10 Force max component initial, final = 0.612133 3.0724e-10 Final line search alpha, max atom move = 1 3.0724e-10 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4765 | 4.4765 | 4.4765 | 0.0 | 85.11 Neigh | 0.14006 | 0.14006 | 0.14006 | 0.0 | 2.66 Comm | 0.23431 | 0.23431 | 0.23431 | 0.0 | 4.45 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.02 Other | | 0.4075 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24963 ave 24963 max 24963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24963 Ave neighs/atom = 215.198 Neighbor list builds = 41 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725398 -454.87399 -454.87399 78.530431 -146.72156 -27.272185 409.58504 -454.87399 0 725400 -454.87402 -454.87402 88.327822 146.32294 110.85486 7.8056632 -454.87402 0 725500 -454.87433 -454.87433 6.3617954 13.658272 3.7339351 1.6931789 -454.87433 0 725600 -454.87433 -454.87433 -1.9368824 -2.9373244 -1.4915344 -1.3817884 -454.87433 0 725700 -454.87433 -454.87433 -0.57075796 -0.61135984 -0.67435388 -0.42656015 -454.87433 0 725800 -454.87433 -454.87433 0.03178011 0.04051096 0.10142101 -0.046591639 -454.87433 0 725854 -454.87433 -454.87433 0.0049984627 -0.050580886 0.038214178 0.027362095 -454.87433 0 Loop time of 4.40331 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 = -454.873990709 -454.874330912 -454.874330912 Force two-norm initial, final = 0.373272 6.44657e-05 Force max component initial, final = 0.336006 4.14986e-05 Final line search alpha, max atom move = 1 4.14986e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7463 | 3.7463 | 3.7463 | 0.0 | 85.08 Neigh | 0.15074 | 0.15074 | 0.15074 | 0.0 | 3.42 Comm | 0.086556 | 0.086556 | 0.086556 | 0.0 | 1.97 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.00 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.02 Other | | 0.4186 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24959 ave 24959 max 24959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24959 Ave neighs/atom = 215.164 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725854 -454.86831 -454.86831 13.258188 -17.358456 -12.115291 69.248312 -454.86831 0 725900 -454.86834 -454.86834 -1.552768 -2.4181967 -0.58379208 -1.6563153 -454.86834 0 726000 -454.86834 -454.86834 0.59302372 1.3975473 2.3913621 -2.0098382 -454.86834 0 726100 -454.86834 -454.86834 1.0412021 2.4937445 0.70350447 -0.073642669 -454.86834 0 726200 -454.86834 -454.86834 -0.61105077 -0.19342314 -0.40328378 -1.2364454 -454.86834 0 726300 -454.86834 -454.86834 -0.0013427363 -0.012840483 0.010499831 -0.0016875571 -454.86834 0 726400 -454.86834 -454.86834 -3.9528117e-05 -0.00033243028 0.00033012182 -0.0001162759 -454.86834 0 726500 -454.86834 -454.86834 -1.1283114e-05 -8.5656665e-05 -2.1174221e-06 5.3924744e-05 -454.86834 0 726551 -454.86834 -454.86834 1.1706652e-06 -5.8483146e-06 9.2852131e-06 7.509722e-08 -454.86834 0 Loop time of 6.48915 on 1 procs for 697 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.868312004 -454.868338098 -454.868338098 Force two-norm initial, final = 0.0663966 9.15895e-09 Force max component initial, final = 0.056812 7.61777e-09 Final line search alpha, max atom move = 1 7.61777e-09 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7268 | 5.7268 | 5.7268 | 0.0 | 88.25 Neigh | 0.0049498 | 0.0049498 | 0.0049498 | 0.0 | 0.08 Comm | 0.17856 | 0.17856 | 0.17856 | 0.0 | 2.75 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 0.02 Other | | 0.5772 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726551 -454.89168 -454.89168 -51.398945 111.26816 2.5694533 -268.03444 -454.89168 0 726600 -454.89183 -454.89183 17.685238 2.631227 30.546401 19.878085 -454.89183 0 726700 -454.89184 -454.89184 0.099738617 1.1934136 -0.81791099 -0.076286801 -454.89184 0 726800 -454.89184 -454.89184 0.63486394 1.1895004 -0.26878416 0.9838756 -454.89184 0 726900 -454.89184 -454.89184 0.15279985 0.38097658 0.12203217 -0.044609207 -454.89184 0 727000 -454.89184 -454.89184 0.012416022 0.0094656795 0.013243848 0.01453854 -454.89184 0 727100 -454.89184 -454.89184 1.0573533e-06 -2.25397e-06 7.0961203e-06 -1.6700904e-06 -454.89184 0 727200 -454.89184 -454.89184 -2.6948508e-09 2.6611907e-08 -7.42377e-08 3.9541241e-08 -454.89184 0 727300 -454.89184 -454.89184 8.6649672e-09 2.1027088e-08 -2.36869e-09 7.3365035e-09 -454.89184 0 727307 -454.89184 -454.89184 -6.2952175e-09 -6.1098976e-09 -1.6583684e-08 3.8079294e-09 -454.89184 0 Loop time of 7.19408 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 = -454.891679686 -454.89183735 -454.89183735 Force two-norm initial, final = 0.248738 1.65311e-11 Force max component initial, final = 0.2199 1.36052e-11 Final line search alpha, max atom move = 1 1.36052e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1201 | 6.1201 | 6.1201 | 0.0 | 85.07 Neigh | 0.17697 | 0.17697 | 0.17697 | 0.0 | 2.46 Comm | 0.21982 | 0.21982 | 0.21982 | 0.0 | 3.06 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0014718 | 0.0014718 | 0.0014718 | 0.0 | 0.02 Other | | 0.6754 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727307 -454.94379 -454.94379 -114.24472 234.97515 18.102703 -595.81203 -454.94379 0 727400 -454.94449 -454.94449 -5.5560645 16.373401 -25.623071 -7.4185236 -454.94449 0 727500 -454.94451 -454.94451 0.48618245 1.0273421 0.31085606 0.12034918 -454.94451 0 727600 -454.94451 -454.94451 -0.070664205 -0.28638931 0.013253659 0.061143038 -454.94451 0 727700 -454.94451 -454.94451 0.096046767 0.13244612 0.11453728 0.0411569 -454.94451 0 727800 -454.94451 -454.94451 -0.0034923491 0.042312219 -0.055359309 0.0025700428 -454.94451 0 727900 -454.94451 -454.94451 -0.00013218227 -0.00028998333 -0.00025731103 0.00015074757 -454.94451 0 728000 -454.94451 -454.94451 -5.6877753e-05 0.00010121554 -5.112424e-05 -0.00022072456 -454.94451 0 728100 -454.94451 -454.94451 -1.0429365e-08 -1.9698616e-08 -2.9467532e-08 1.7878054e-08 -454.94451 0 728200 -454.94451 -454.94451 -1.3279354e-08 -1.1485973e-08 -7.4110094e-09 -2.0941079e-08 -454.94451 0 728227 -454.94451 -454.94451 4.6808762e-09 -5.9847306e-08 2.1025992e-08 5.2863942e-08 -454.94451 0 Loop time of 8.84661 on 1 procs for 920 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.943786015 -454.944507103 -454.944507103 Force two-norm initial, final = 0.547512 6.83933e-11 Force max component initial, final = 0.488795 4.909e-11 Final line search alpha, max atom move = 1 4.909e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3281 | 7.3281 | 7.3281 | 0.0 | 82.84 Neigh | 0.371 | 0.371 | 0.371 | 0.0 | 4.19 Comm | 0.32003 | 0.32003 | 0.32003 | 0.0 | 3.62 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.0018399 | 0.0018399 | 0.0018399 | 0.0 | 0.02 Other | | 0.8253 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24975 Ave neighs/atom = 215.302 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728227 -455.02391 -455.02391 -174.06387 349.75668 35.672332 -907.62063 -455.02391 0 728300 -455.02557 -455.02557 -19.991811 15.566651 -75.103064 -0.43902022 -455.02557 0 728400 -455.02559 -455.02559 0.26783602 2.004484 0.55073501 -1.7517109 -455.02559 0 728500 -455.02559 -455.02559 -0.53554744 0.12843155 -1.2289207 -0.50615314 -455.02559 0 728600 -455.02559 -455.02559 -0.031974266 0.073042917 -0.14496425 -0.024001463 -455.02559 0 728658 -455.02559 -455.02559 -0.0058395771 0.05340135 -0.061787353 -0.0091327279 -455.02559 0 Loop time of 4.3372 on 1 procs for 431 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 = -455.023911871 -455.02558916 -455.02558916 Force two-norm initial, final = 0.83161 6.75912e-05 Force max component initial, final = 0.744528 5.06795e-05 Final line search alpha, max atom move = 1 5.06795e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5577 | 3.5577 | 3.5577 | 0.0 | 82.03 Neigh | 0.27185 | 0.27185 | 0.27185 | 0.0 | 6.27 Comm | 0.091321 | 0.091321 | 0.091321 | 0.0 | 2.11 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.02 Other | | 0.4153 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24984 ave 24984 max 24984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24984 Ave neighs/atom = 215.379 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728658 -455.13201 -455.13201 -359.51912 343.87367 50.832707 -1473.2637 -455.13201 0 728700 -455.13549 -455.13549 31.157241 -59.740091 65.088696 88.123118 -455.13549 0 728800 -455.13584 -455.13584 13.790876 2.0815898 19.155741 20.135299 -455.13584 0 728900 -455.13586 -455.13586 -6.9028856 -1.163969 -20.644299 1.0996111 -455.13586 0 729000 -455.13587 -455.13587 -4.6167803 -4.0943581 -0.47064091 -9.2853418 -455.13587 0 729100 -455.13588 -455.13588 0.69418742 0.39393479 1.4141072 0.27452029 -455.13588 0 729200 -455.13588 -455.13588 0.30093247 0.49693507 0.12708693 0.27877542 -455.13588 0 729300 -455.13588 -455.13588 0.22590162 -0.032592463 0.60508856 0.10520875 -455.13588 0 729400 -455.13588 -455.13588 0.024168 0.13558082 0.32419941 -0.38727623 -455.13588 0 729500 -455.13588 -455.13588 0.00020113936 0.00078215225 -0.00024956958 7.0835424e-05 -455.13588 0 729565 -455.13588 -455.13588 3.4091602e-05 2.9719208e-05 4.2118783e-05 3.0436817e-05 -455.13588 0 Loop time of 9.33224 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.13201174 -455.135875576 -455.135875576 Force two-norm initial, final = 1.28293 5.2419e-08 Force max component initial, final = 1.20836 3.45368e-08 Final line search alpha, max atom move = 1 3.45368e-08 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5936 | 7.5936 | 7.5936 | 0.0 | 81.37 Neigh | 0.82634 | 0.82634 | 0.82634 | 0.0 | 8.85 Comm | 0.28932 | 0.28932 | 0.28932 | 0.0 | 3.10 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.0018594 | 0.0018594 | 0.0018594 | 0.0 | 0.02 Other | | 0.6207 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24973 ave 24973 max 24973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24973 Ave neighs/atom = 215.284 Neighbor list builds = 166 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729565 -455.27008 -455.27008 -484.55732 324.23487 66.515975 -1844.4228 -455.27008 0 729600 -455.27545 -455.27545 -19.541748 -7.8749885 -41.733773 -9.0164835 -455.27545 0 729700 -455.27591 -455.27591 -22.460341 -56.325087 3.9300111 -14.985949 -455.27591 0 729800 -455.27591 -455.27591 -3.3081306 -9.258217 -5.4835937 4.8174189 -455.27591 0 729900 -455.27591 -455.27591 -0.070162655 -0.028639049 -0.0031573614 -0.17869155 -455.27591 0 730000 -455.27591 -455.27591 0.0018476996 0.001968251 -0.00059166824 0.0041665162 -455.27591 0 730100 -455.27591 -455.27591 0.00013656375 0.00015015164 0.00015468158 0.00010485802 -455.27591 0 730200 -455.27591 -455.27591 9.7926748e-07 1.1887983e-06 6.5569088e-07 1.0933133e-06 -455.27591 0 730224 -455.27591 -455.27591 5.6219054e-07 1.2845074e-06 1.299192e-06 -8.9712779e-07 -455.27591 0 Loop time of 6.62601 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 = -455.270077684 -455.275913377 -455.275913377 Force two-norm initial, final = 1.58761 1.80492e-09 Force max component initial, final = 1.51235 1.06493e-09 Final line search alpha, max atom move = 1 1.06493e-09 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4221 | 5.4221 | 5.4221 | 0.0 | 81.83 Neigh | 0.46915 | 0.46915 | 0.46915 | 0.0 | 7.08 Comm | 0.13304 | 0.13304 | 0.13304 | 0.0 | 2.01 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.021667 | 0.021667 | 0.021667 | 0.0 | 0.33 Other | | 0.5798 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24973 ave 24973 max 24973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24973 Ave neighs/atom = 215.284 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730224 -455.43587 -455.43587 -478.00959 318.19467 97.989936 -1850.2134 -455.43587 0 730300 -455.44258 -455.44258 5.4523879 20.739473 -14.680864 10.298555 -455.44258 0 730400 -455.4427 -455.4427 -8.9990764 3.9880213 -12.19736 -18.787891 -455.4427 0 730500 -455.4427 -455.4427 -2.6124162 -6.3308216 -1.2313676 -0.27505942 -455.4427 0 730600 -455.4427 -455.4427 -1.8909215 -2.922711 -1.8230937 -0.92695993 -455.4427 0 730700 -455.4427 -455.4427 -0.00089748969 -0.0043181973 0.0012884 0.00033732826 -455.4427 0 730800 -455.4427 -455.4427 0.0001704856 0.0014108791 -0.0016059842 0.00070656188 -455.4427 0 730900 -455.4427 -455.4427 6.7583486e-06 -6.1644203e-06 -1.2179037e-05 3.8618503e-05 -455.4427 0 731000 -455.4427 -455.4427 -6.9241391e-08 -2.2503659e-08 -1.4761021e-07 -3.7610307e-08 -455.4427 0 731100 -455.4427 -455.4427 -1.5213334e-08 1.9664753e-08 -1.1599154e-08 -5.3705602e-08 -455.4427 0 731101 -455.4427 -455.4427 6.1597796e-09 7.5560438e-09 1.6826603e-08 -5.9033082e-09 -455.4427 0 Loop time of 8.93569 on 1 procs for 877 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.435873243 -455.44270297 -455.44270297 Force two-norm initial, final = 1.60702 1.68121e-11 Force max component initial, final = 1.51653 1.37877e-11 Final line search alpha, max atom move = 1 1.37877e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.199 | 7.199 | 7.199 | 0.0 | 80.56 Neigh | 0.61472 | 0.61472 | 0.61472 | 0.0 | 6.88 Comm | 0.2904 | 0.2904 | 0.2904 | 0.0 | 3.25 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.038532 | 0.038532 | 0.038532 | 0.0 | 0.43 Other | | 0.7927 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 130 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731101 -455.62396 -455.62396 -492.24494 396.18236 87.890969 -1960.8081 -455.62396 0 731200 -455.63214 -455.63214 3.1882131 2.1381784 1.0803513 6.3461097 -455.63214 0 731300 -455.63218 -455.63218 -0.42701609 -0.20652041 2.9419731 -4.016501 -455.63218 0 731400 -455.63218 -455.63218 0.0355538 -0.12252975 0.095237735 0.13395342 -455.63218 0 731500 -455.63218 -455.63218 -0.055874079 0.11428803 -0.18951812 -0.092392152 -455.63218 0 731600 -455.63218 -455.63218 -0.00054507665 -0.00049540646 -0.00016090831 -0.00097891517 -455.63218 0 731700 -455.63218 -455.63218 -4.4290537e-05 -4.4338914e-05 -3.2450174e-05 -5.6082523e-05 -455.63218 0 731800 -455.63218 -455.63218 1.8854297e-07 1.5446339e-07 2.409908e-07 1.7017473e-07 -455.63218 0 731900 -455.63218 -455.63218 1.5185053e-09 2.2825198e-09 1.0992873e-09 1.1737088e-09 -455.63218 0 731958 -455.63218 -455.63218 -1.4580985e-09 4.799445e-09 -4.5820951e-09 -4.5916453e-09 -455.63218 0 Loop time of 8.34728 on 1 procs for 857 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 = -455.623963088 -455.632178212 -455.632178212 Force two-norm initial, final = 1.7167 6.92847e-12 Force max component initial, final = 1.60662 3.9305e-12 Final line search alpha, max atom move = 1 3.9305e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9343 | 6.9343 | 6.9343 | 0.0 | 83.07 Neigh | 0.37526 | 0.37526 | 0.37526 | 0.0 | 4.50 Comm | 0.33702 | 0.33702 | 0.33702 | 0.0 | 4.04 Output | 0.020705 | 0.020705 | 0.020705 | 0.0 | 0.25 Modify | 0.0016506 | 0.0016506 | 0.0016506 | 0.0 | 0.02 Other | | 0.6784 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24986 ave 24986 max 24986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24986 Ave neighs/atom = 215.397 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731958 -455.82808 -455.82808 -458.0547 538.33312 139.92495 -2052.4222 -455.82808 0 732000 -455.83668 -455.83668 34.767273 190.01267 -19.253464 -66.457392 -455.83668 0 732100 -455.83736 -455.83736 -17.181578 -18.482368 -9.245321 -23.817046 -455.83736 0 732200 -455.83737 -455.83737 -3.9641221 -11.537404 2.1215251 -2.476487 -455.83737 0 732300 -455.83737 -455.83737 0.52335986 0.60834477 0.459322 0.50241281 -455.83737 0 732400 -455.83737 -455.83737 0.036141938 0.087960378 0.1173292 -0.096863763 -455.83737 0 732480 -455.83737 -455.83737 -0.0020322557 -0.0040916487 -0.002050157 4.5038515e-05 -455.83737 0 Loop time of 5.51025 on 1 procs for 522 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 = -455.828084052 -455.837374731 -455.837374731 Force two-norm initial, final = 1.82193 7.0093e-06 Force max component initial, final = 1.68109 3.34951e-06 Final line search alpha, max atom move = 1 3.34951e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3408 | 4.3408 | 4.3408 | 0.0 | 78.78 Neigh | 0.53752 | 0.53752 | 0.53752 | 0.0 | 9.75 Comm | 0.22606 | 0.22606 | 0.22606 | 0.0 | 4.10 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.02 Other | | 0.4047 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 118 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732480 -456.03911 -456.03911 -433.71191 519.10003 252.6306 -2072.8664 -456.03911 0 732500 -456.04772 -456.04772 0.15595434 -193.00179 376.96152 -183.49186 -456.04772 0 732600 -456.04889 -456.04889 -3.9467253 -21.739517 3.0047183 6.8946229 -456.04889 0 732700 -456.04889 -456.04889 0.70892085 -1.8608995 -0.75037055 4.7380326 -456.04889 0 732800 -456.04889 -456.04889 0.20201248 1.0691879 0.021762681 -0.4849132 -456.04889 0 732900 -456.04889 -456.04889 -1.7388762 -2.2121119 -1.7299695 -1.2745472 -456.04889 0 733000 -456.04889 -456.04889 9.8146454e-05 0.0019867653 -0.00096902354 -0.00072330243 -456.04889 0 733100 -456.04889 -456.04889 5.3769321e-05 9.4877581e-05 1.3448682e-05 5.2981701e-05 -456.04889 0 733200 -456.04889 -456.04889 -5.6083515e-08 -5.541137e-07 3.1313686e-07 7.2726297e-08 -456.04889 0 733300 -456.04889 -456.04889 -2.7347167e-08 -2.5956689e-08 -3.1409261e-08 -2.467555e-08 -456.04889 0 733336 -456.04889 -456.04889 4.7136362e-09 8.507427e-09 5.2921032e-09 3.413785e-10 -456.04889 0 Loop time of 8.31755 on 1 procs for 856 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 = -456.039108116 -456.048891105 -456.048891105 Force two-norm initial, final = 1.84464 1.58434e-11 Force max component initial, final = 1.69727 6.96215e-12 Final line search alpha, max atom move = 1 6.96215e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1426 | 7.1426 | 7.1426 | 0.0 | 85.87 Neigh | 0.31198 | 0.31198 | 0.31198 | 0.0 | 3.75 Comm | 0.28435 | 0.28435 | 0.28435 | 0.0 | 3.42 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.00 Modify | 0.022157 | 0.022157 | 0.022157 | 0.0 | 0.27 Other | | 0.5561 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733336 -456.24753 -456.24753 -421.54532 422.42047 324.6247 -2011.6811 -456.24753 0 733400 -456.25688 -456.25688 16.739 20.198665 10.585688 19.432648 -456.25688 0 733500 -456.25704 -456.25704 -6.4832348 -3.8284269 -12.489353 -3.1319245 -456.25704 0 733600 -456.25704 -456.25704 -0.067664336 -2.7992592 2.0388165 0.5574497 -456.25704 0 733700 -456.25704 -456.25704 -0.01254159 0.01911726 -0.059011996 0.0022699667 -456.25704 0 733800 -456.25704 -456.25704 0.0012211214 -0.0075363625 0.0003675382 0.010832188 -456.25704 0 733900 -456.25704 -456.25704 2.7627714e-07 -9.6437038e-07 -8.0547551e-06 9.8479569e-06 -456.25704 0 734000 -456.25704 -456.25704 5.3648133e-07 3.4030846e-06 -3.4690667e-06 1.6754261e-06 -456.25704 0 734100 -456.25704 -456.25704 4.7877956e-08 -2.3415092e-07 1.8264446e-07 1.9514032e-07 -456.25704 0 734155 -456.25704 -456.25704 4.6677243e-09 2.662658e-09 7.9596288e-09 3.3808862e-09 -456.25704 0 Loop time of 8.03248 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 = -456.247530974 -456.257040011 -456.257040011 Force two-norm initial, final = 1.78603 1.13202e-11 Force max component initial, final = 1.64666 6.5133e-12 Final line search alpha, max atom move = 1 6.5133e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8874 | 6.8874 | 6.8874 | 0.0 | 85.74 Neigh | 0.29447 | 0.29447 | 0.29447 | 0.0 | 3.67 Comm | 0.26667 | 0.26667 | 0.26667 | 0.0 | 3.32 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.0016069 | 0.0016069 | 0.0016069 | 0.0 | 0.02 Other | | 0.5821 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25059 ave 25059 max 25059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25059 Ave neighs/atom = 216.026 Neighbor list builds = 75 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734155 -456.44228 -456.44228 -387.8636 279.06626 407.3943 -1850.0514 -456.44228 0 734200 -456.44996 -456.44996 79.516802 212.76863 119.57228 -93.790512 -456.44996 0 734300 -456.45056 -456.45056 -43.337418 -79.324683 -57.051785 6.364214 -456.45056 0 734400 -456.45057 -456.45057 -0.83180513 -3.3242238 -1.6902746 2.519083 -456.45057 0 734500 -456.45058 -456.45058 -0.77778338 1.4039636 -3.2522432 -0.48507055 -456.45058 0 734600 -456.45058 -456.45058 -0.02957135 -0.067581161 -0.12468646 0.10355357 -456.45058 0 734700 -456.45058 -456.45058 9.9199105e-05 0.0025682547 0.011297699 -0.013568356 -456.45058 0 734800 -456.45058 -456.45058 0.00046538545 -0.0002811641 2.543276e-05 0.0016518877 -456.45058 0 734900 -456.45058 -456.45058 -9.1245562e-07 2.559977e-05 -2.6637799e-05 -1.6993373e-06 -456.45058 0 735000 -456.45058 -456.45058 -1.1729835e-07 -2.0763024e-07 -3.2761528e-08 -1.1150328e-07 -456.45058 0 735025 -456.45058 -456.45058 -2.4315569e-08 1.4224649e-08 -9.924306e-08 1.2071703e-08 -456.45058 0 Loop time of 9.0505 on 1 procs for 870 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.442284033 -456.450576473 -456.450576473 Force two-norm initial, final = 1.6448 8.37981e-11 Force max component initial, final = 1.51391 8.11845e-11 Final line search alpha, max atom move = 1 8.11845e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1063 | 7.1063 | 7.1063 | 0.0 | 78.52 Neigh | 0.83465 | 0.83465 | 0.83465 | 0.0 | 9.22 Comm | 0.42286 | 0.42286 | 0.42286 | 0.0 | 4.67 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.00 Modify | 0.0016508 | 0.0016508 | 0.0016508 | 0.0 | 0.02 Other | | 0.6847 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4794 ave 4794 max 4794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25093 ave 25093 max 25093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25093 Ave neighs/atom = 216.319 Neighbor list builds = 172 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735025 -456.61164 -456.61164 -364.34525 70.033157 434.97453 -1598.0434 -456.61164 0 735100 -456.61787 -456.61787 -5.6428561 56.333758 1.9536387 -75.215965 -456.61787 0 735200 -456.618 -456.618 -0.67922995 -0.45405423 -0.57627422 -1.0073614 -456.618 0 735300 -456.618 -456.618 1.873512 1.5756168 3.8043383 0.24058093 -456.618 0 735400 -456.618 -456.618 -1.564764 -2.3314312 -3.3277836 0.96492297 -456.618 0 735500 -456.618 -456.618 -0.31999741 -0.37171423 -0.63522496 0.046946965 -456.618 0 735600 -456.618 -456.618 -0.49020553 -0.48819078 -0.41259602 -0.56982979 -456.618 0 735700 -456.618 -456.618 0.16918305 0.10650718 -0.088381028 0.48942301 -456.618 0 735800 -456.618 -456.618 0.0068140035 0.014421761 0.013145483 -0.0071252331 -456.618 0 735900 -456.618 -456.618 0.0018399035 0.0054558554 0.0053406658 -0.0052768107 -456.618 0 736000 -456.618 -456.618 -7.0882477e-05 -0.00052683903 0.0011532565 -0.00083906488 -456.618 0 736100 -456.618 -456.618 -1.8956846e-05 9.9707741e-05 0.00010837224 -0.00026495052 -456.618 0 736200 -456.618 -456.618 -3.0073605e-08 -3.4941263e-08 -5.3727652e-08 -1.5518998e-09 -456.618 0 736260 -456.618 -456.618 7.055599e-09 1.4615584e-08 3.1422944e-09 3.4089183e-09 -456.618 0 Loop time of 11.9474 on 1 procs for 1235 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.611642186 -456.618002744 -456.618002744 Force two-norm initial, final = 1.42501 1.32709e-11 Force max component initial, final = 1.30735 1.19532e-11 Final line search alpha, max atom move = 1 1.19532e-11 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.078 | 10.078 | 10.078 | 0.0 | 84.35 Neigh | 0.3511 | 0.3511 | 0.3511 | 0.0 | 2.94 Comm | 0.48822 | 0.48822 | 0.48822 | 0.0 | 4.09 Output | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.00 Modify | 0.039131 | 0.039131 | 0.039131 | 0.0 | 0.33 Other | | 0.9908 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4785 ave 4785 max 4785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736260 -456.74661 -456.74661 -201.00864 21.387669 544.0832 -1168.4968 -456.74661 0 736300 -456.75006 -456.75006 -29.193569 14.61832 -84.589593 -17.609435 -456.75006 0 736400 -456.75036 -456.75036 0.74859648 -1.6590268 -2.1285821 6.0333983 -456.75036 0 736500 -456.75037 -456.75037 0.59850035 -0.16123171 1.5838884 0.37284432 -456.75037 0 736600 -456.75037 -456.75037 -0.081253562 0.12199203 0.15847281 -0.52422552 -456.75037 0 736700 -456.75037 -456.75037 -0.0072044246 0.055397326 0.0050131286 -0.082023728 -456.75037 0 736774 -456.75037 -456.75037 -0.00054445796 -0.0010987691 -0.00049980867 -3.4796079e-05 -456.75037 0 Loop time of 5.25974 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.746610825 -456.750374391 -456.750374391 Force two-norm initial, final = 1.1081 1.08222e-06 Force max component initial, final = 0.955725 8.98549e-07 Final line search alpha, max atom move = 1 8.98549e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2715 | 4.2715 | 4.2715 | 0.0 | 81.21 Neigh | 0.40895 | 0.40895 | 0.40895 | 0.0 | 7.78 Comm | 0.10949 | 0.10949 | 0.10949 | 0.0 | 2.08 Output | 0.020626 | 0.020626 | 0.020626 | 0.0 | 0.39 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.02 Other | | 0.4482 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736774 -456.83967 -456.83967 -26.312057 -84.153527 688.16752 -682.95016 -456.83967 0 736800 -456.84108 -456.84108 7.7619124 45.697217 -68.041721 45.630241 -456.84108 0 736900 -456.84121 -456.84121 -1.4790117 -1.3706994 -2.144461 -0.92187464 -456.84121 0 737000 -456.84121 -456.84121 1.0001905 0.41370307 1.4723527 1.1145157 -456.84121 0 737100 -456.84121 -456.84121 0.40098675 0.27917693 0.38557374 0.53820959 -456.84121 0 737200 -456.84121 -456.84121 0.003257247 0.014552559 0.013595463 -0.018376281 -456.84121 0 737300 -456.84121 -456.84121 -0.036195315 -0.045957735 -0.031005707 -0.031622502 -456.84121 0 737400 -456.84121 -456.84121 -0.00063054463 -0.018088002 0.0069376143 0.009258754 -456.84121 0 737429 -456.84121 -456.84121 0.020514226 0.02716337 0.019729926 0.014649383 -456.84121 0 Loop time of 6.43068 on 1 procs for 655 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 = -456.839670348 -456.841214119 -456.841214119 Force two-norm initial, final = 0.826542 3.02426e-05 Force max component initial, final = 0.562788 2.2215e-05 Final line search alpha, max atom move = 1 2.2215e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.532 | 5.532 | 5.532 | 0.0 | 86.02 Neigh | 0.31484 | 0.31484 | 0.31484 | 0.0 | 4.90 Comm | 0.15876 | 0.15876 | 0.15876 | 0.0 | 2.47 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0013006 | 0.0013006 | 0.0013006 | 0.0 | 0.02 Other | | 0.4236 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737429 -456.88699 -456.88699 -64.063021 -400.41983 566.79935 -358.56858 -456.88699 0 737500 -456.88747 -456.88747 -13.646028 -38.904483 2.7838662 -4.8174684 -456.88747 0 737600 -456.88748 -456.88748 -0.050236375 1.8040047 -1.2042592 -0.75045466 -456.88748 0 737700 -456.88748 -456.88748 -0.1887172 -0.17187776 -0.19266544 -0.2016084 -456.88748 0 737800 -456.88748 -456.88748 -0.35758285 -0.50960418 -0.23888105 -0.32426331 -456.88748 0 737900 -456.88748 -456.88748 -9.222483e-05 -0.00038235537 0.00052456344 -0.00041888256 -456.88748 0 737925 -456.88748 -456.88748 0.00018371238 0.0002085168 7.8807532e-05 0.0002638128 -456.88748 0 Loop time of 4.87555 on 1 procs for 496 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.886989658 -456.887480833 -456.887480833 Force two-norm initial, final = 0.649713 3.40635e-07 Force max component initial, final = 0.463523 2.15758e-07 Final line search alpha, max atom move = 1 2.15758e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0759 | 4.0759 | 4.0759 | 0.0 | 83.60 Neigh | 0.22407 | 0.22407 | 0.22407 | 0.0 | 4.60 Comm | 0.12985 | 0.12985 | 0.12985 | 0.0 | 2.66 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.02 Other | | 0.4446 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737925 -456.89158 -456.89158 21.101205 -677.85988 761.17419 -20.010692 -456.89158 0 738000 -456.89179 -456.89179 -0.17320429 -0.59679152 0.42843688 -0.35125822 -456.89179 0 738100 -456.89179 -456.89179 0.39414662 -0.80231297 1.0873971 0.89735571 -456.89179 0 738200 -456.89179 -456.89179 -0.34307952 -0.88258786 0.36780088 -0.51445157 -456.89179 0 738300 -456.89179 -456.89179 0.042711358 0.073139681 0.051782688 0.0032117043 -456.89179 0 738400 -456.89179 -456.89179 0.0069924152 0.0056927203 0.00087316583 0.01441136 -456.89179 0 738500 -456.89179 -456.89179 0.00032435329 0.00038589562 0.00022659628 0.00036056797 -456.89179 0 738541 -456.89179 -456.89179 -8.2030627e-05 -0.0001169624 -7.8491901e-06 -0.00012128029 -456.89179 0 Loop time of 5.80031 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 = -456.891583262 -456.891787072 -456.891787072 Force two-norm initial, final = 0.834094 1.41914e-07 Force max component initial, final = 0.622458 9.91801e-08 Final line search alpha, max atom move = 1 9.91801e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9185 | 4.9185 | 4.9185 | 0.0 | 84.80 Neigh | 0.063862 | 0.063862 | 0.063862 | 0.0 | 1.10 Comm | 0.14603 | 0.14603 | 0.14603 | 0.0 | 2.52 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0012245 | 0.0012245 | 0.0012245 | 0.0 | 0.02 Other | | 0.6705 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738541 -456.85971 -456.85971 -92.446013 -974.1571 557.49674 139.32233 -456.85971 0 738600 -456.86004 -456.86004 5.4834121 -4.0687934 0.77471209 19.744317 -456.86004 0 738700 -456.86005 -456.86005 2.3115464 3.0547285 1.3576118 2.5222988 -456.86005 0 738800 -456.86005 -456.86005 1.822178 1.3857539 3.0187088 1.0620714 -456.86005 0 738900 -456.86005 -456.86005 -0.3935119 -0.60215459 -0.35129262 -0.2270885 -456.86005 0 739000 -456.86005 -456.86005 -0.1753153 -0.0089747287 -0.031642907 -0.48532828 -456.86005 0 739100 -456.86005 -456.86005 -0.052813823 -0.16696172 -0.13127885 0.13979911 -456.86005 0 739200 -456.86005 -456.86005 0.037498654 -0.12841343 -0.064516181 0.30542557 -456.86005 0 739300 -456.86005 -456.86005 0.00085426795 -0.010203379 0.0108283 0.0019378834 -456.86005 0 739400 -456.86005 -456.86005 1.7448631e-05 0.00067405646 9.9784218e-05 -0.00072149478 -456.86005 0 739500 -456.86005 -456.86005 2.1461376e-06 2.0797591e-06 2.1916581e-06 2.1669957e-06 -456.86005 0 739549 -456.86005 -456.86005 8.27615e-08 1.6241638e-06 -1.9826893e-06 6.0681003e-07 -456.86005 0 Loop time of 9.52393 on 1 procs for 1008 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 = -456.859711551 -456.860047702 -456.860047702 Force two-norm initial, final = 0.927759 2.17101e-09 Force max component initial, final = 0.796636 1.62086e-09 Final line search alpha, max atom move = 1 1.62086e-09 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2869 | 8.2869 | 8.2869 | 0.0 | 87.01 Neigh | 0.11637 | 0.11637 | 0.11637 | 0.0 | 1.22 Comm | 0.27225 | 0.27225 | 0.27225 | 0.0 | 2.86 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0019312 | 0.0019312 | 0.0019312 | 0.0 | 0.02 Other | | 0.8461 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739549 -456.8035 -456.8035 20.90295 -1010.9509 625.67677 447.98294 -456.8035 0 739600 -456.80432 -456.80432 -12.165831 3.6064636 -40.86901 0.7650545 -456.80432 0 739700 -456.80433 -456.80433 -1.5384182 -3.81178 1.4902129 -2.2936875 -456.80433 0 739800 -456.80433 -456.80433 -0.24437205 0.86608544 -0.2194862 -1.3797154 -456.80433 0 739900 -456.80433 -456.80433 0.10379116 0.14854338 0.038188395 0.12464172 -456.80433 0 740000 -456.80433 -456.80433 0.0069308771 0.0081085084 0.0077345692 0.0049495536 -456.80433 0 740100 -456.80433 -456.80433 9.2693648e-06 4.0974695e-05 8.1475234e-05 -9.4641835e-05 -456.80433 0 740200 -456.80433 -456.80433 1.373316e-07 1.6288969e-07 6.287667e-07 -3.7966158e-07 -456.80433 0 740300 -456.80433 -456.80433 1.8540997e-07 1.5350475e-07 3.1043253e-07 9.2292623e-08 -456.80433 0 740366 -456.80433 -456.80433 2.9922787e-09 3.6399898e-09 1.0066075e-08 -4.7292285e-09 -456.80433 0 Loop time of 7.77311 on 1 procs for 817 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.803498809 -456.804332017 -456.804332017 Force two-norm initial, final = 1.04867 1.26992e-11 Force max component initial, final = 0.826683 8.22915e-12 Final line search alpha, max atom move = 1 8.22915e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7005 | 6.7005 | 6.7005 | 0.0 | 86.20 Neigh | 0.16629 | 0.16629 | 0.16629 | 0.0 | 2.14 Comm | 0.24653 | 0.24653 | 0.24653 | 0.0 | 3.17 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.001575 | 0.001575 | 0.001575 | 0.0 | 0.02 Other | | 0.6579 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740366 -456.73372 -456.73372 82.91798 -880.37676 542.02206 587.10863 -456.73372 0 740400 -456.73478 -456.73478 1.5903651 -3.3469981 36.484996 -28.366903 -456.73478 0 740500 -456.73483 -456.73483 0.62894139 -1.3222786 2.7667239 0.44237883 -456.73483 0 740600 -456.73483 -456.73483 -1.3239651 0.071022398 -5.7570516 1.7141339 -456.73483 0 740700 -456.73483 -456.73483 0.024874643 0.56336678 -0.56289575 0.074152896 -456.73483 0 740800 -456.73483 -456.73483 -0.0056009153 -0.0030846485 -0.0081081363 -0.0056099611 -456.73483 0 740805 -456.73483 -456.73483 7.9129906e-05 -0.00069707962 -0.00030238948 0.0012368588 -456.73483 0 Loop time of 4.38648 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 = -456.733715995 -456.734832225 -456.734832225 Force two-norm initial, final = 0.988643 1.85078e-06 Force max component initial, final = 0.719918 1.01131e-06 Final line search alpha, max atom move = 1 1.01131e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4598 | 3.4598 | 3.4598 | 0.0 | 78.87 Neigh | 0.30378 | 0.30378 | 0.30378 | 0.0 | 6.93 Comm | 0.12739 | 0.12739 | 0.12739 | 0.0 | 2.90 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.021256 | 0.021256 | 0.021256 | 0.0 | 0.48 Other | | 0.4741 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 46 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740805 -456.66008 -456.66008 157.18752 -756.37204 528.02066 699.91395 -456.66008 0 740900 -456.66135 -456.66135 -3.140247 -21.807848 0.52090801 11.866199 -456.66135 0 741000 -456.66136 -456.66136 0.64450497 1.5784026 -3.251805 3.6069173 -456.66136 0 741100 -456.66136 -456.66136 0.035023658 0.03476431 0.075072944 -0.0047662819 -456.66136 0 741200 -456.66136 -456.66136 -0.0027929592 -0.0044804881 -0.0043981754 0.00049978602 -456.66136 0 741212 -456.66136 -456.66136 -0.003319108 -0.0066354607 -0.0051936077 0.0018717442 -456.66136 0 Loop time of 4.12424 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 = -456.660075612 -456.661359248 -456.661359248 Force two-norm initial, final = 0.966245 7.90728e-06 Force max component initial, final = 0.618545 5.42839e-06 Final line search alpha, max atom move = 1 5.42839e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1634 | 3.1634 | 3.1634 | 0.0 | 76.70 Neigh | 0.35619 | 0.35619 | 0.35619 | 0.0 | 8.64 Comm | 0.241 | 0.241 | 0.241 | 0.0 | 5.84 Output | 0.020545 | 0.020545 | 0.020545 | 0.0 | 0.50 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.02 Other | | 0.3422 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741212 -456.5937 -456.5937 142.24482 -641.92158 420.76569 647.89033 -456.5937 0 741300 -456.59475 -456.59475 0.38466132 1.8388978 0.69102954 -1.3759434 -456.59475 0 741400 -456.59475 -456.59475 1.0499562 0.6054785 3.6040232 -1.0596331 -456.59475 0 741500 -456.59475 -456.59475 -1.1100627 -0.4471176 -0.74718086 -2.1358895 -456.59475 0 741600 -456.59475 -456.59475 -0.074953052 0.50693217 -0.21196381 -0.51982751 -456.59475 0 741700 -456.59475 -456.59475 -0.066499553 -0.029481257 -0.087159439 -0.082857963 -456.59475 0 741800 -456.59475 -456.59475 -0.00069046565 -0.0014104522 0.00077951759 -0.0014404623 -456.59475 0 741816 -456.59475 -456.59475 -4.1933172e-05 -0.00052869399 4.1243505e-05 0.00036165096 -456.59475 0 Loop time of 5.84453 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 = -456.593699578 -456.594753914 -456.594753914 Force two-norm initial, final = 0.840076 7.147e-07 Force max component initial, final = 0.529879 4.32531e-07 Final line search alpha, max atom move = 1 4.32531e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0157 | 5.0157 | 5.0157 | 0.0 | 85.82 Neigh | 0.21035 | 0.21035 | 0.21035 | 0.0 | 3.60 Comm | 0.13097 | 0.13097 | 0.13097 | 0.0 | 2.24 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.02 Other | | 0.486 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741816 -456.53955 -456.53955 -40.247507 -574.11936 261.83384 191.543 -456.53955 0 741900 -456.54008 -456.54008 -8.5800376 3.1154134 -10.049763 -18.805764 -456.54008 0 742000 -456.54009 -456.54009 -0.073761626 -0.28499271 0.17423676 -0.11052894 -456.54009 0 742100 -456.54009 -456.54009 -0.37162568 -1.3481635 -0.1254271 0.35871354 -456.54009 0 742200 -456.54009 -456.54009 -0.031397903 -0.42821796 0.61760871 -0.28358445 -456.54009 0 742300 -456.54009 -456.54009 -0.035391144 -0.25606524 -0.27282735 0.42271915 -456.54009 0 742369 -456.54009 -456.54009 0.086172732 0.22653218 0.14758506 -0.11559904 -456.54009 0 Loop time of 5.51278 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 = -456.539553226 -456.540091651 -456.540091651 Force two-norm initial, final = 0.555329 0.000250142 Force max component initial, final = 0.469584 0.000185318 Final line search alpha, max atom move = 1 0.000185318 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6615 | 4.6615 | 4.6615 | 0.0 | 84.56 Neigh | 0.22922 | 0.22922 | 0.22922 | 0.0 | 4.16 Comm | 0.2686 | 0.2686 | 0.2686 | 0.0 | 4.87 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.02 Other | | 0.3522 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742369 -456.50247 -456.50247 18.297421 -370.42666 146.13075 279.18818 -456.50247 0 742400 -456.50274 -456.50274 -7.293255 -3.2007098 -3.1752683 -15.503787 -456.50274 0 742500 -456.50276 -456.50276 1.7913998 2.3209076 3.0355055 0.017786187 -456.50276 0 742600 -456.50276 -456.50276 0.79259435 3.8322349 0.3732956 -1.8277474 -456.50276 0 742700 -456.50276 -456.50276 -0.017886 0.16250242 0.11487851 -0.33103893 -456.50276 0 742800 -456.50276 -456.50276 -0.071473481 -0.097430223 -0.052561547 -0.064428673 -456.50276 0 742900 -456.50276 -456.50276 0.044281851 0.085263528 0.014648776 0.032933248 -456.50276 0 743000 -456.50276 -456.50276 -0.0064484298 -0.0066357104 -0.0091885133 -0.0035210658 -456.50276 0 743100 -456.50276 -456.50276 3.4009199e-08 0.0001503731 -2.7072543e-05 -0.00012319853 -456.50276 0 743200 -456.50276 -456.50276 1.8599424e-07 6.0126245e-08 2.4044812e-07 2.5740835e-07 -456.50276 0 743300 -456.50276 -456.50276 -2.886839e-10 -4.6508057e-10 4.2599414e-09 -4.6609126e-09 -456.50276 0 743336 -456.50276 -456.50276 5.4767049e-09 -1.8150172e-09 4.7786938e-09 1.3466438e-08 -456.50276 0 Loop time of 9.24246 on 1 procs for 967 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.502474624 -456.502764819 -456.502764819 Force two-norm initial, final = 0.407898 1.4617e-11 Force max component initial, final = 0.302974 1.10138e-11 Final line search alpha, max atom move = 1 1.10138e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0832 | 8.0832 | 8.0832 | 0.0 | 87.46 Neigh | 0.12107 | 0.12107 | 0.12107 | 0.0 | 1.31 Comm | 0.1734 | 0.1734 | 0.1734 | 0.0 | 1.88 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.00 Modify | 0.022176 | 0.022176 | 0.022176 | 0.0 | 0.24 Other | | 0.8422 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743336 -456.48558 -456.48558 -118.86907 -186.42462 9.1563537 -179.33894 -456.48558 0 743400 -456.48565 -456.48565 -4.1251734 -6.7220807 -9.7541254 4.1006859 -456.48565 0 743500 -456.48566 -456.48566 -5.1921711 1.8247694 -4.941688 -12.459595 -456.48566 0 743600 -456.48567 -456.48567 1.4015861 1.6781538 2.7798603 -0.2532557 -456.48567 0 743700 -456.48567 -456.48567 -0.76940349 -0.80643264 -0.67029838 -0.83147946 -456.48567 0 743800 -456.48567 -456.48567 -0.22660273 -0.34918921 -0.19168357 -0.13893541 -456.48567 0 743860 -456.48567 -456.48567 0.036859461 0.038909709 0.018927716 0.052740958 -456.48567 0 Loop time of 5.11441 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 = -456.485577101 -456.48566626 -456.48566626 Force two-norm initial, final = 0.214528 5.81476e-05 Force max component initial, final = 0.152485 4.31383e-05 Final line search alpha, max atom move = 1 4.31383e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9605 | 3.9605 | 3.9605 | 0.0 | 77.44 Neigh | 0.23339 | 0.23339 | 0.23339 | 0.0 | 4.56 Comm | 0.16778 | 0.16778 | 0.16778 | 0.0 | 3.28 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.037761 | 0.037761 | 0.037761 | 0.0 | 0.74 Other | | 0.7148 | | | 13.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743860 -456.49018 -456.49018 -69.584691 -38.760924 -38.54471 -131.44844 -456.49018 0 743900 -456.49022 -456.49022 6.7030647 -0.66346551 9.5276311 11.245028 -456.49022 0 744000 -456.49023 -456.49023 4.3387211 3.2432467 2.0352061 7.7377104 -456.49023 0 744100 -456.49023 -456.49023 -0.19103606 -0.91485315 0.162341 0.17940397 -456.49023 0 744200 -456.49023 -456.49023 0.58195978 0.3711201 0.62147278 0.75328646 -456.49023 0 744300 -456.49023 -456.49023 0.14967329 -0.013479664 0.65423344 -0.19173391 -456.49023 0 744400 -456.49023 -456.49023 -0.037717174 -0.023135397 -0.24034409 0.15032796 -456.49023 0 744500 -456.49023 -456.49023 0.0014847173 0.0063530826 5.6437454e-05 -0.0019553681 -456.49023 0 744600 -456.49023 -456.49023 -0.00074194929 -0.013007176 -0.0072110112 0.017992339 -456.49023 0 744700 -456.49023 -456.49023 1.2762316e-07 3.825136e-07 1.1377082e-07 -1.1341494e-07 -456.49023 0 744800 -456.49023 -456.49023 -3.5463582e-09 -2.0456055e-09 -7.9787354e-09 -6.147337e-10 -456.49023 0 744900 -456.49023 -456.49023 2.646653e-09 9.4394292e-09 3.7869505e-09 -5.2864208e-09 -456.49023 0 Loop time of 9.89656 on 1 procs for 1040 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.490175977 -456.49022703 -456.49022703 Force two-norm initial, final = 0.120628 9.74687e-12 Force max component initial, final = 0.107511 7.72023e-12 Final line search alpha, max atom move = 1 7.72023e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6515 | 8.6515 | 8.6515 | 0.0 | 87.42 Neigh | 0.099099 | 0.099099 | 0.099099 | 0.0 | 1.00 Comm | 0.31972 | 0.31972 | 0.31972 | 0.0 | 3.23 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.00 Modify | 0.022444 | 0.022444 | 0.022444 | 0.0 | 0.23 Other | | 0.8034 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744900 -456.51647 -456.51647 -210.68722 145.14341 -177.13219 -600.07286 -456.51647 0 745000 -456.51693 -456.51693 -4.576189 4.3141669 -5.8000697 -12.242664 -456.51693 0 745100 -456.51694 -456.51694 -0.62893783 -2.2561291 -0.60649712 0.9758127 -456.51694 0 745200 -456.51694 -456.51694 1.2929383 3.1951108 1.8390947 -1.1553905 -456.51694 0 745300 -456.51694 -456.51694 0.095676575 -0.11783218 0.053180199 0.3516817 -456.51694 0 745400 -456.51694 -456.51694 -0.0056949929 -0.021082259 -0.016134656 0.020131936 -456.51694 0 745500 -456.51694 -456.51694 1.5055153e-06 8.7536609e-05 -6.476517e-05 -1.8254893e-05 -456.51694 0 745600 -456.51694 -456.51694 3.2334056e-07 5.5254178e-07 -4.9530727e-07 9.1278716e-07 -456.51694 0 745700 -456.51694 -456.51694 -9.872624e-08 -4.7375109e-08 -1.3358128e-07 -1.1522233e-07 -456.51694 0 745720 -456.51694 -456.51694 7.6592099e-09 -7.5557735e-09 6.1763038e-08 -3.1229635e-08 -456.51694 0 Loop time of 7.97428 on 1 procs for 820 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.516465147 -456.516937064 -456.516937064 Force two-norm initial, final = 0.53291 6.14154e-11 Force max component initial, final = 0.490776 5.05087e-11 Final line search alpha, max atom move = 1 5.05087e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9143 | 6.9143 | 6.9143 | 0.0 | 86.71 Neigh | 0.24981 | 0.24981 | 0.24981 | 0.0 | 3.13 Comm | 0.27413 | 0.27413 | 0.27413 | 0.0 | 3.44 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.021946 | 0.021946 | 0.021946 | 0.0 | 0.28 Other | | 0.5138 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745720 -456.56224 -456.56224 -187.17102 443.93653 -299.29256 -706.15703 -456.56224 0 745800 -456.56298 -456.56298 12.334453 -28.126849 -5.0243443 70.154553 -456.56298 0 745900 -456.56303 -456.56303 -0.88537417 -6.323953 6.9251891 -3.2573586 -456.56303 0 746000 -456.56303 -456.56303 0.77086316 1.5962032 2.8990617 -2.1826754 -456.56303 0 746100 -456.56303 -456.56303 -5.6605445 -1.2875538 -4.8901663 -10.803913 -456.56303 0 746200 -456.56303 -456.56303 0.043498543 -0.062064231 0.10521114 0.087348721 -456.56303 0 746300 -456.56303 -456.56303 -0.0025271721 -0.029716233 0.024518975 -0.0023842585 -456.56303 0 746400 -456.56303 -456.56303 -0.012187687 -0.016453216 -0.013547787 -0.0065620576 -456.56303 0 746500 -456.56303 -456.56303 -2.9598804e-07 -2.8888922e-07 -2.541849e-07 -3.4488998e-07 -456.56303 0 746533 -456.56303 -456.56303 -1.6048903e-07 7.4121138e-08 -4.4723586e-07 -1.0835236e-07 -456.56303 0 Loop time of 8.25715 on 1 procs for 813 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.562237108 -456.56303366 -456.56303366 Force two-norm initial, final = 0.7366 5.72319e-10 Force max component initial, final = 0.577467 3.65723e-10 Final line search alpha, max atom move = 1 3.65723e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8386 | 6.8386 | 6.8386 | 0.0 | 82.82 Neigh | 0.52817 | 0.52817 | 0.52817 | 0.0 | 6.40 Comm | 0.23285 | 0.23285 | 0.23285 | 0.0 | 2.82 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0016348 | 0.0016348 | 0.0016348 | 0.0 | 0.02 Other | | 0.6556 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 120 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746533 -456.6225 -456.6225 -120.43384 628.73054 -401.92424 -588.10781 -456.6225 0 746600 -456.62341 -456.62341 -1.6878894 1.9296573 -2.5181763 -4.4751491 -456.62341 0 746700 -456.62341 -456.62341 -0.45193316 -0.62523002 0.71732332 -1.4478928 -456.62341 0 746800 -456.62341 -456.62341 0.7413532 -0.07993111 1.723749 0.58024172 -456.62341 0 746900 -456.62341 -456.62341 -0.0042052963 0.091771471 -0.12348508 0.01909772 -456.62341 0 747000 -456.62341 -456.62341 0.01535485 0.002200417 0.026975894 0.016888238 -456.62341 0 747100 -456.62341 -456.62341 3.0206482e-07 4.2057643e-05 -2.2862737e-05 -1.8288712e-05 -456.62341 0 747200 -456.62341 -456.62341 6.9082394e-07 1.7299059e-06 -7.1149674e-08 4.1371562e-07 -456.62341 0 747202 -456.62341 -456.62341 1.3135501e-07 -2.4735427e-07 3.7542442e-07 2.6599488e-07 -456.62341 0 Loop time of 6.46341 on 1 procs for 669 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.622497574 -456.623410277 -456.623410277 Force two-norm initial, final = 0.793619 6.41729e-10 Force max component initial, final = 0.514094 3.06995e-10 Final line search alpha, max atom move = 1 3.06995e-10 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6262 | 5.6262 | 5.6262 | 0.0 | 87.05 Neigh | 0.2271 | 0.2271 | 0.2271 | 0.0 | 3.51 Comm | 0.23207 | 0.23207 | 0.23207 | 0.0 | 3.59 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.021737 | 0.021737 | 0.021737 | 0.0 | 0.34 Other | | 0.356 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747202 -456.69243 -456.69243 -140.68275 685.38173 -441.78508 -665.6449 -456.69243 0 747300 -456.69362 -456.69362 -2.0346066 -2.5905949 -1.6923086 -1.8209161 -456.69362 0 747400 -456.69362 -456.69362 -1.1179645 -1.4457209 -1.2258379 -0.68233463 -456.69362 0 747500 -456.69362 -456.69362 0.73411884 0.56810689 0.3654726 1.268777 -456.69362 0 747600 -456.69362 -456.69362 0.042630023 0.057738913 0.067377127 0.0027740303 -456.69362 0 747700 -456.69362 -456.69362 -0.0038083224 -0.015585109 0.0015259353 0.0026342066 -456.69362 0 747754 -456.69362 -456.69362 -0.011083362 -0.0066367201 -0.013859801 -0.012753567 -456.69362 0 Loop time of 5.45611 on 1 procs for 552 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.692434786 -456.693624688 -456.693624688 Force two-norm initial, final = 0.880341 2.43496e-05 Force max component initial, final = 0.560374 1.13328e-05 Final line search alpha, max atom move = 1 1.13328e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2161 | 4.2161 | 4.2161 | 0.0 | 77.27 Neigh | 0.28838 | 0.28838 | 0.28838 | 0.0 | 5.29 Comm | 0.14547 | 0.14547 | 0.14547 | 0.0 | 2.67 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.02 Other | | 0.8048 | | | 14.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747754 -456.76312 -456.76312 -140.45296 849.64321 -605.61721 -665.38488 -456.76312 0 747800 -456.76435 -456.76435 -45.620131 -26.201309 -95.916648 -14.742436 -456.76435 0 747900 -456.76441 -456.76441 -0.0086961373 -0.087680772 -0.70232186 0.76391422 -456.76441 0 748000 -456.76441 -456.76441 -0.22092371 -0.16563344 -0.2708982 -0.22623949 -456.76441 0 748100 -456.76441 -456.76441 -0.068616075 -0.0016371352 -0.14147399 -0.062737103 -456.76441 0 748200 -456.76441 -456.76441 8.452978e-05 2.9071031e-05 5.7429651e-05 0.00016708866 -456.76441 0 748300 -456.76441 -456.76441 2.3511858e-06 2.6284099e-06 2.7625848e-06 1.6625627e-06 -456.76441 0 748345 -456.76441 -456.76441 3.8868036e-09 4.2776627e-08 2.335092e-08 -5.4467136e-08 -456.76441 0 Loop time of 5.90637 on 1 procs for 591 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 = -456.763122742 -456.76441131 -456.76441131 Force two-norm initial, final = 1.02887 9.55315e-11 Force max component initial, final = 0.694617 4.45336e-11 Final line search alpha, max atom move = 1 4.45336e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7372 | 4.7372 | 4.7372 | 0.0 | 80.20 Neigh | 0.33181 | 0.33181 | 0.33181 | 0.0 | 5.62 Comm | 0.18921 | 0.18921 | 0.18921 | 0.0 | 3.20 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.021606 | 0.021606 | 0.021606 | 0.0 | 0.37 Other | | 0.6263 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748345 -456.82428 -456.82428 -118.94889 892.19561 -672.00809 -577.0342 -456.82428 0 748400 -456.82531 -456.82531 -5.763713 -4.9223687 -5.4188176 -6.9499528 -456.82531 0 748500 -456.82534 -456.82534 0.97766539 1.1496724 3.5289253 -1.7456015 -456.82534 0 748600 -456.82535 -456.82535 1.5802481 2.5026166 2.4296334 -0.19150557 -456.82535 0 748700 -456.82535 -456.82535 1.0235364 1.1247148 1.2661164 0.67977802 -456.82535 0 748800 -456.82535 -456.82535 0.0056334113 -0.014718881 0.020696759 0.010922357 -456.82535 0 748897 -456.82535 -456.82535 6.1314161e-06 -0.00022619538 0.00018854551 5.6044111e-05 -456.82535 0 Loop time of 5.4914 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 = -456.824280491 -456.825345792 -456.825345792 Force two-norm initial, final = 1.0407 2.45855e-07 Force max component initial, final = 0.729344 1.84827e-07 Final line search alpha, max atom move = 1 1.84827e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3671 | 4.3671 | 4.3671 | 0.0 | 79.53 Neigh | 0.18486 | 0.18486 | 0.18486 | 0.0 | 3.37 Comm | 0.29672 | 0.29672 | 0.29672 | 0.0 | 5.40 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.00 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.02 Other | | 0.6414 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748897 -456.86656 -456.86656 -18.66441 989.21042 -669.76494 -375.43871 -456.86656 0 748900 -456.86686 -456.86686 246.41052 239.41662 423.90243 75.912514 -456.86686 0 749000 -456.86718 -456.86718 2.1495223 1.2286987 2.4485708 2.7712973 -456.86718 0 749100 -456.86718 -456.86718 0.9484369 1.0393425 2.8255241 -1.0195559 -456.86718 0 749200 -456.86718 -456.86718 0.34754179 0.16008364 -0.083430665 0.9659724 -456.86718 0 749300 -456.86718 -456.86718 -0.070920888 -0.095942499 -0.081059639 -0.035760525 -456.86718 0 749400 -456.86718 -456.86718 -0.00087432865 -0.0013804387 -0.00094738095 -0.00029516627 -456.86718 0 749500 -456.86718 -456.86718 -9.8483757e-07 -9.3709803e-06 8.1761938e-06 -1.7597262e-06 -456.86718 0 749600 -456.86718 -456.86718 -1.5890939e-09 -3.9521016e-09 -1.8422036e-09 1.0270236e-09 -456.86718 0 749700 -456.86718 -456.86718 2.8125471e-09 -1.5557694e-08 5.2633646e-09 1.8731971e-08 -456.86718 0 749728 -456.86718 -456.86718 -1.1439261e-08 -1.4480346e-09 -8.9931516e-09 -2.3876596e-08 -456.86718 0 Loop time of 7.92173 on 1 procs for 831 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 = -456.866559982 -456.867179756 -456.867179756 Force two-norm initial, final = 1.02925 2.11963e-11 Force max component initial, final = 0.808595 1.95191e-11 Final line search alpha, max atom move = 1 1.95191e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.966 | 6.966 | 6.966 | 0.0 | 87.94 Neigh | 0.060393 | 0.060393 | 0.060393 | 0.0 | 0.76 Comm | 0.14543 | 0.14543 | 0.14543 | 0.0 | 1.84 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.001673 | 0.001673 | 0.001673 | 0.0 | 0.02 Other | | 0.7479 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749728 -456.87829 -456.87829 -85.06142 722.68532 -794.53011 -183.33947 -456.87829 0 749800 -456.87856 -456.87856 -7.6398095 -6.9064266 -4.6627691 -11.350233 -456.87856 0 749900 -456.87856 -456.87856 -0.06731076 -0.020157598 -0.22227542 0.040500742 -456.87856 0 750000 -456.87856 -456.87856 0.42313821 0.44608147 0.45407332 0.36925984 -456.87856 0 750100 -456.87856 -456.87856 -0.010794071 -0.071891963 0.056331253 -0.016821504 -456.87856 0 750200 -456.87856 -456.87856 0.00011205686 0.00011823336 0.00025294707 -3.5009861e-05 -456.87856 0 750300 -456.87856 -456.87856 2.3408543e-06 -2.189881e-06 2.175698e-06 7.036746e-06 -456.87856 0 750375 -456.87856 -456.87856 1.9442343e-07 4.219943e-07 2.2540353e-08 1.3873562e-07 -456.87856 0 Loop time of 6.27224 on 1 procs for 647 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 = -456.878294004 -456.878563879 -456.878563879 Force two-norm initial, final = 0.891626 3.65853e-10 Force max component initial, final = 0.649452 3.44812e-10 Final line search alpha, max atom move = 1 3.44812e-10 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1408 | 5.1408 | 5.1408 | 0.0 | 81.96 Neigh | 0.16934 | 0.16934 | 0.16934 | 0.0 | 2.70 Comm | 0.19452 | 0.19452 | 0.19452 | 0.0 | 3.10 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.042176 | 0.042176 | 0.042176 | 0.0 | 0.67 Other | | 0.7251 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750375 -456.85015 -456.85015 24.894346 522.05861 -705.72634 258.35076 -456.85015 0 750400 -456.85052 -456.85052 6.2132921 14.731656 -7.0358697 10.944089 -456.85052 0 750500 -456.85055 -456.85055 -0.86569784 -0.21453135 -0.21262725 -2.1699349 -456.85055 0 750600 -456.85056 -456.85056 -0.16525803 -0.058214731 -0.38964292 -0.047916426 -456.85056 0 750700 -456.85056 -456.85056 -0.013609818 0.080049651 -0.2494299 0.12855079 -456.85056 0 750800 -456.85056 -456.85056 -0.0030052624 0.00031336129 -0.0064359296 -0.0028932191 -456.85056 0 750900 -456.85056 -456.85056 -4.6125895e-09 9.6747028e-08 5.1236855e-08 -1.6182165e-07 -456.85056 0 751000 -456.85056 -456.85056 -2.1515851e-08 -1.9238468e-08 -2.0496416e-08 -2.4812668e-08 -456.85056 0 751083 -456.85056 -456.85056 1.9457501e-09 4.3576838e-09 -3.2777103e-09 4.7572768e-09 -456.85056 0 Loop time of 6.76787 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 = -456.850148455 -456.850556565 -456.850556565 Force two-norm initial, final = 0.753043 6.81804e-12 Force max component initial, final = 0.576836 3.88819e-12 Final line search alpha, max atom move = 1 3.88819e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7199 | 5.7199 | 5.7199 | 0.0 | 84.52 Neigh | 0.18483 | 0.18483 | 0.18483 | 0.0 | 2.73 Comm | 0.2385 | 0.2385 | 0.2385 | 0.0 | 3.52 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0014093 | 0.0014093 | 0.0014093 | 0.0 | 0.02 Other | | 0.623 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751083 -456.77687 -456.77687 240.90536 548.63253 -613.43884 787.52238 -456.77687 0 751100 -456.77822 -456.77822 -29.036092 -29.582888 76.326992 -133.85238 -456.77822 0 751200 -456.7784 -456.7784 -4.390901 -3.9072292 -3.5545969 -5.7108771 -456.7784 0 751300 -456.7784 -456.7784 0.014756102 0.86883335 -1.021568 0.19700293 -456.7784 0 751400 -456.7784 -456.7784 0.00052849386 -0.0055702921 0.0020398003 0.0051159734 -456.7784 0 751500 -456.7784 -456.7784 4.9526305e-06 0.00012896047 -0.00013214572 1.8043146e-05 -456.7784 0 751600 -456.7784 -456.7784 -6.1748665e-08 -1.0564453e-07 -1.5988026e-07 8.0278791e-08 -456.7784 0 751698 -456.7784 -456.7784 2.1567973e-10 7.1014702e-10 -5.0792288e-09 5.016121e-09 -456.7784 0 Loop time of 5.94971 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 = -456.776869324 -456.778399203 -456.778399203 Force two-norm initial, final = 0.954411 7.00155e-12 Force max component initial, final = 0.643703 4.15327e-12 Final line search alpha, max atom move = 1 4.15327e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2181 | 5.2181 | 5.2181 | 0.0 | 87.70 Neigh | 0.10979 | 0.10979 | 0.10979 | 0.0 | 1.85 Comm | 0.071081 | 0.071081 | 0.071081 | 0.0 | 1.19 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.017536 | 0.017536 | 0.017536 | 0.0 | 0.29 Other | | 0.5329 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751698 -456.65687 -456.65687 180.96944 86.806919 -686.0636 1142.165 -456.65687 0 751700 -456.6572 -456.6572 298.31272 277.30235 495.61815 122.01766 -456.6572 0 751800 -456.6601 -456.6601 5.4486571 4.3149313 16.894635 -4.863595 -456.6601 0 751900 -456.6601 -456.6601 -2.9141404 -1.8988934 -4.5026859 -2.3408418 -456.6601 0 752000 -456.66011 -456.66011 -0.41416742 -2.2714617 -1.0548614 2.0838208 -456.66011 0 752100 -456.66011 -456.66011 -0.072916948 -0.085587472 -0.062112263 -0.071051109 -456.66011 0 752200 -456.66011 -456.66011 0.00016735746 -0.00021655337 -0.0002566698 0.00097529555 -456.66011 0 752300 -456.66011 -456.66011 6.2604896e-06 -0.00011396719 -6.8390087e-05 0.00020113875 -456.66011 0 752400 -456.66011 -456.66011 5.8241028e-06 5.6141933e-06 2.9468972e-06 8.9112178e-06 -456.66011 0 752500 -456.66011 -456.66011 -2.0545886e-08 -2.2203363e-08 -3.7591074e-08 -1.8432209e-09 -456.66011 0 752600 -456.66011 -456.66011 1.8973976e-09 -1.0068353e-10 -5.3661532e-09 1.115903e-08 -456.66011 0 752700 -456.66011 -456.66011 2.0891938e-09 3.3709888e-09 5.1511323e-09 -2.2545398e-09 -456.66011 0 752727 -456.66011 -456.66011 -1.7673088e-09 8.273805e-09 -1.165794e-09 -1.2409937e-08 -456.66011 0 Loop time of 9.90751 on 1 procs for 1029 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 = -456.656869592 -456.660105693 -456.660105693 Force two-norm initial, final = 1.13819 1.25426e-11 Force max component initial, final = 0.933705 1.01428e-11 Final line search alpha, max atom move = 1 1.01428e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5109 | 8.5109 | 8.5109 | 0.0 | 85.90 Neigh | 0.24036 | 0.24036 | 0.24036 | 0.0 | 2.43 Comm | 0.33299 | 0.33299 | 0.33299 | 0.0 | 3.36 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.022387 | 0.022387 | 0.022387 | 0.0 | 0.23 Other | | 0.8004 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4794 ave 4794 max 4794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752727 -456.49537 -456.49537 366.12932 11.511717 -510.12104 1596.9973 -456.49537 0 752800 -456.50159 -456.50159 20.650335 18.056272 43.260109 0.63462312 -456.50159 0 752900 -456.50174 -456.50174 7.2134712 -8.0406517 30.230991 -0.54992554 -456.50174 0 753000 -456.50175 -456.50175 3.3906032 2.74056 -0.81422712 8.2454766 -456.50175 0 753100 -456.50175 -456.50175 1.1147269 0.94206591 1.2276375 1.1744773 -456.50175 0 753200 -456.50175 -456.50175 -0.088400952 -0.12581358 -0.088180137 -0.051209141 -456.50175 0 753300 -456.50175 -456.50175 0.0043902914 0.021833927 0.00071490349 -0.0093779558 -456.50175 0 753400 -456.50175 -456.50175 6.3229102e-06 -0.00023230982 3.0828886e-05 0.00022044967 -456.50175 0 753500 -456.50175 -456.50175 1.5341462e-07 -1.6006196e-06 -9.8751016e-07 3.0483737e-06 -456.50175 0 753600 -456.50175 -456.50175 3.4780562e-08 -4.294851e-08 7.4102974e-08 7.3187221e-08 -456.50175 0 753620 -456.50175 -456.50175 2.8105446e-09 1.3792227e-09 6.0426683e-09 1.0097427e-09 -456.50175 0 Loop time of 8.74096 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 = -456.495365776 -456.501751092 -456.501751092 Force two-norm initial, final = 1.44102 7.40198e-12 Force max component initial, final = 1.30566 4.9424e-12 Final line search alpha, max atom move = 1 4.9424e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5111 | 7.5111 | 7.5111 | 0.0 | 85.93 Neigh | 0.23968 | 0.23968 | 0.23968 | 0.0 | 2.74 Comm | 0.3199 | 0.3199 | 0.3199 | 0.0 | 3.66 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.0017703 | 0.0017703 | 0.0017703 | 0.0 | 0.02 Other | | 0.6681 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753620 -456.30583 -456.30583 401.0215 -228.22404 -480.80243 1912.091 -456.30583 0 753700 -456.31409 -456.31409 22.786351 2.924435 31.049188 34.385432 -456.31409 0 753800 -456.31422 -456.31422 2.636837 3.2432467 -2.1982571 6.8655215 -456.31422 0 753900 -456.31422 -456.31422 -3.819848 -1.0987177 -8.9964559 -1.3643704 -456.31422 0 754000 -456.31422 -456.31422 0.20005738 0.094935348 -0.0058652732 0.51110207 -456.31422 0 754100 -456.31422 -456.31422 0.24864566 -0.65199051 0.78648002 0.61144746 -456.31422 0 754200 -456.31422 -456.31422 -1.0614546 -0.869483 -1.7079045 -0.60697639 -456.31422 0 754300 -456.31422 -456.31422 -0.26900261 -0.1168973 -0.30343574 -0.3866748 -456.31422 0 754400 -456.31422 -456.31422 0.039549628 -0.13442226 0.10731383 0.14575732 -456.31422 0 754433 -456.31422 -456.31422 -0.002899146 -0.0030984929 -0.0026937718 -0.0029051732 -456.31422 0 Loop time of 8.1569 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 = -456.305828715 -456.314224653 -456.314224653 Force two-norm initial, final = 1.70679 5.07946e-06 Force max component initial, final = 1.56372 2.5351e-06 Final line search alpha, max atom move = 1 2.5351e-06 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.478 | 6.478 | 6.478 | 0.0 | 79.42 Neigh | 0.66747 | 0.66747 | 0.66747 | 0.0 | 8.18 Comm | 0.16701 | 0.16701 | 0.16701 | 0.0 | 2.05 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.0015588 | 0.0015588 | 0.0015588 | 0.0 | 0.02 Other | | 0.8425 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 118 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754433 -456.09937 -456.09937 507.24181 -296.20576 -387.66146 2205.5926 -456.09937 0 754500 -456.10942 -456.10942 -52.368221 -73.743628 10.604295 -93.965332 -456.10942 0 754600 -456.10963 -456.10963 -8.0180729 -10.642612 -6.2046441 -7.2069622 -456.10963 0 754700 -456.10963 -456.10963 -0.0072438557 -0.19599499 -1.0347979 1.2090614 -456.10963 0 754800 -456.10963 -456.10963 1.1155548 2.9172716 3.1054053 -2.6760125 -456.10963 0 754900 -456.10963 -456.10963 -0.57411062 -1.4312289 -0.49853946 0.20743652 -456.10963 0 755000 -456.10963 -456.10963 -0.30527273 -0.46976251 0.016259651 -0.46231533 -456.10963 0 755100 -456.10963 -456.10963 -0.15291254 -0.092140966 -0.058458451 -0.3081382 -456.10963 0 755200 -456.10963 -456.10963 0.0034114875 -0.06939324 -0.0023169308 0.081944633 -456.10963 0 755300 -456.10963 -456.10963 4.4447196e-05 5.9566615e-05 8.4005058e-06 6.5374467e-05 -456.10963 0 755400 -456.10963 -456.10963 6.9028142e-07 3.7345e-06 -2.3482144e-06 6.8455865e-07 -456.10963 0 755500 -456.10963 -456.10963 -1.6786653e-09 -1.0145251e-09 -8.931664e-09 4.9101931e-09 -456.10963 0 755600 -456.10963 -456.10963 -2.9964643e-09 -1.119782e-09 1.5065711e-09 -9.376182e-09 -456.10963 0 755679 -456.10963 -456.10963 -4.3216415e-10 -1.4277599e-09 -6.0604952e-10 7.3731693e-10 -456.10963 0 Loop time of 12.0257 on 1 procs for 1246 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 = -456.099366413 -456.109627998 -456.109627998 Force two-norm initial, final = 1.9391 2.49391e-12 Force max component initial, final = 1.80428 1.16854e-12 Final line search alpha, max atom move = 1 1.16854e-12 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.191 | 10.191 | 10.191 | 0.0 | 84.75 Neigh | 0.42193 | 0.42193 | 0.42193 | 0.0 | 3.51 Comm | 0.33723 | 0.33723 | 0.33723 | 0.0 | 2.80 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.0024574 | 0.0024574 | 0.0024574 | 0.0 | 0.02 Other | | 1.072 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755679 -455.88811 -455.88811 525.49227 -431.37518 -304.70298 2312.555 -455.88811 0 755700 -455.89801 -455.89801 -72.417557 -35.509248 -113.9011 -67.842318 -455.89801 0 755800 -455.89901 -455.89901 9.4309528 18.555464 4.6271602 5.1102342 -455.89901 0 755900 -455.89902 -455.89902 -3.4441516 -0.11535211 -8.2942907 -1.922812 -455.89902 0 756000 -455.89903 -455.89903 -0.60378375 -1.6902809 -0.058046982 -0.063023394 -455.89903 0 756100 -455.89903 -455.89903 0.06366745 0.076480619 0.11172901 0.0027927247 -455.89903 0 756167 -455.89903 -455.89903 -0.0094542521 -0.0025829852 -0.0032592278 -0.022520543 -455.89903 0 Loop time of 5.08394 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 = -455.888109739 -455.899027301 -455.899027301 Force two-norm initial, final = 2.03466 2.44887e-05 Force max component initial, final = 1.89238 1.8425e-05 Final line search alpha, max atom move = 1 1.8425e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.854 | 3.854 | 3.854 | 0.0 | 75.81 Neigh | 0.45523 | 0.45523 | 0.45523 | 0.0 | 8.95 Comm | 0.29274 | 0.29274 | 0.29274 | 0.0 | 5.76 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.02 Other | | 0.4809 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25077 ave 25077 max 25077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25077 Ave neighs/atom = 216.181 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756167 -455.68212 -455.68212 520.50679 -580.78296 -166.13206 2308.4354 -455.68212 0 756200 -455.69213 -455.69213 148.00902 -259.90943 192.626 511.3105 -455.69213 0 756300 -455.69286 -455.69286 5.0485461 -8.3193914 19.136782 4.3282475 -455.69286 0 756400 -455.69287 -455.69287 -2.4694195 1.8234643 -2.3120907 -6.9196322 -455.69287 0 756500 -455.69287 -455.69287 0.13099378 0.34755584 -0.7209048 0.76633029 -455.69287 0 756600 -455.69287 -455.69287 0.17789962 0.21388938 0.17881226 0.14099723 -455.69287 0 756700 -455.69287 -455.69287 0.069803525 0.078656006 0.053766481 0.076988087 -455.69287 0 756800 -455.69287 -455.69287 0.26425887 -0.13730351 0.38214501 0.54793513 -455.69287 0 756900 -455.69287 -455.69287 0.061178389 -0.0015434622 0.10224802 0.082830609 -455.69287 0 757000 -455.69287 -455.69287 0.025797741 0.011869502 0.02830046 0.037223262 -455.69287 0 757100 -455.69287 -455.69287 2.1940749e-05 4.3849055e-05 -3.5891324e-05 5.7864516e-05 -455.69287 0 757200 -455.69287 -455.69287 6.5336834e-07 7.4526702e-06 8.8056358e-08 -5.5806215e-06 -455.69287 0 757300 -455.69287 -455.69287 -1.4997964e-08 2.9630003e-08 7.7218255e-08 -1.5184215e-07 -455.69287 0 757333 -455.69287 -455.69287 -2.8455403e-09 -1.3292987e-08 3.6603451e-09 1.096021e-09 -455.69287 0 Loop time of 11.235 on 1 procs for 1166 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 = -455.682118236 -455.692869169 -455.692869169 Force two-norm initial, final = 2.04384 1.1763e-11 Force max component initial, final = 1.88965 1.08883e-11 Final line search alpha, max atom move = 1 1.08883e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4679 | 9.4679 | 9.4679 | 0.0 | 84.27 Neigh | 0.36817 | 0.36817 | 0.36817 | 0.0 | 3.28 Comm | 0.30922 | 0.30922 | 0.30922 | 0.0 | 2.75 Output | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.00 Modify | 0.0022819 | 0.0022819 | 0.0022819 | 0.0 | 0.02 Other | | 1.087 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 Neighbor list builds = 87 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757333 -455.66743 -455.66743 149.45101 32.829158 59.615098 355.90878 -455.66743 0 757400 -455.66764 -455.66764 0.015359658 2.6699105 2.5568277 -5.1806591 -455.66764 0 757500 -455.66765 -455.66765 1.190372 2.1566816 0.11963395 1.2948003 -455.66765 0 757600 -455.66765 -455.66765 0.57958214 0.1675122 0.51915174 1.0520825 -455.66765 0 757700 -455.66765 -455.66765 0.09261128 1.249706 2.2544023 -3.2262744 -455.66765 0 757800 -455.66765 -455.66765 -0.0037215133 0.0077486981 -0.015796478 -0.0031167597 -455.66765 0 757900 -455.66765 -455.66765 -0.0018117088 -0.0018270513 -0.0017217133 -0.0018863619 -455.66765 0 758000 -455.66765 -455.66765 -0.0013335754 -0.0022129846 -0.00075851465 -0.0010292269 -455.66765 0 758100 -455.66765 -455.66765 -2.0075782e-08 -1.6024875e-06 1.8291751e-06 -2.8691488e-07 -455.66765 0 758200 -455.66765 -455.66765 -4.4776885e-08 -7.2989709e-08 -2.4943705e-08 -3.6397243e-08 -455.66765 0 758231 -455.66765 -455.66765 5.5173431e-09 6.0975882e-09 1.3313849e-08 -2.8594076e-09 -455.66765 0 Loop time of 8.53029 on 1 procs for 898 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.667427842 -455.667646337 -455.667646337 Force two-norm initial, final = 0.306865 1.79325e-11 Force max component initial, final = 0.291453 1.09035e-11 Final line search alpha, max atom move = 1 1.09035e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4567 | 7.4567 | 7.4567 | 0.0 | 87.41 Neigh | 0.14784 | 0.14784 | 0.14784 | 0.0 | 1.73 Comm | 0.29631 | 0.29631 | 0.29631 | 0.0 | 3.47 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0017457 | 0.0017457 | 0.0017457 | 0.0 | 0.02 Other | | 0.6274 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 31 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758231 -455.46363 -455.46363 497.80761 -527.05523 -147.24539 2167.7234 -455.46363 0 758300 -455.47351 -455.47351 -1.7444299 -3.0071959 41.030825 -43.256918 -455.47351 0 758400 -455.47366 -455.47366 -3.8881836 -7.8769441 -0.53118123 -3.2564255 -455.47366 0 758500 -455.47366 -455.47366 2.6935495 -2.6005016 5.5503679 5.1307823 -455.47366 0 758600 -455.47366 -455.47366 -0.0041766576 -0.0028189805 0.011169844 -0.020880836 -455.47366 0 758700 -455.47366 -455.47366 -0.0001562637 -1.3800479e-07 0.00018869464 -0.00065734773 -455.47366 0 758721 -455.47366 -455.47366 7.5097698e-05 0.00078321274 -0.00080611322 0.00024819357 -455.47366 0 Loop time of 5.1381 on 1 procs for 490 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 = -455.463630937 -455.473661225 -455.473661225 Force two-norm initial, final = 1.91844 9.54483e-07 Force max component initial, final = 1.77531 6.60425e-07 Final line search alpha, max atom move = 1 6.60425e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1526 | 4.1526 | 4.1526 | 0.0 | 80.82 Neigh | 0.43772 | 0.43772 | 0.43772 | 0.0 | 8.52 Comm | 0.093211 | 0.093211 | 0.093211 | 0.0 | 1.81 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.021374 | 0.021374 | 0.021374 | 0.0 | 0.42 Other | | 0.433 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758721 -455.29359 -455.29359 448.60997 -467.31281 -153.56688 1966.7096 -455.29359 0 758800 -455.30179 -455.30179 8.8660989 20.692668 1.2768771 4.6287517 -455.30179 0 758900 -455.30187 -455.30187 -11.380327 5.033629 -26.643779 -12.53083 -455.30187 0 759000 -455.30187 -455.30187 -0.22577489 -0.53728839 -0.81937495 0.67933866 -455.30187 0 759100 -455.30188 -455.30188 0.24112067 -0.0090732497 1.0148286 -0.28239335 -455.30188 0 759200 -455.30188 -455.30188 -0.22618562 -0.69511756 0.19159226 -0.17503157 -455.30188 0 759300 -455.30188 -455.30188 -0.81608823 -0.70446029 -0.93086354 -0.81294087 -455.30188 0 759400 -455.30188 -455.30188 -0.10475351 0.0086418009 -0.21877452 -0.1041278 -455.30188 0 759500 -455.30188 -455.30188 -0.0082162455 -0.02044731 -0.040416979 0.036215552 -455.30188 0 759600 -455.30188 -455.30188 -1.733631e-05 7.1412786e-06 -0.00012456043 6.5410224e-05 -455.30188 0 759687 -455.30188 -455.30188 9.1628764e-07 8.3214409e-07 8.7125949e-07 1.0454593e-06 -455.30188 0 Loop time of 9.44607 on 1 procs for 966 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.293588726 -455.301875545 -455.301875545 Force two-norm initial, final = 1.73882 1.51576e-09 Force max component initial, final = 1.61138 8.56495e-10 Final line search alpha, max atom move = 1 8.56495e-10 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9348 | 7.9348 | 7.9348 | 0.0 | 84.00 Neigh | 0.53155 | 0.53155 | 0.53155 | 0.0 | 5.63 Comm | 0.26342 | 0.26342 | 0.26342 | 0.0 | 2.79 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.022191 | 0.022191 | 0.022191 | 0.0 | 0.23 Other | | 0.6937 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759687 -455.14894 -455.14894 423.58221 -533.90286 -60.744128 1865.3936 -455.14894 0 759700 -455.15396 -455.15396 -160.93928 -240.61908 -84.053819 -158.14494 -455.15396 0 759800 -455.15537 -455.15537 -16.960688 -25.713318 -29.375908 4.2071613 -455.15537 0 759900 -455.15538 -455.15538 1.0027553 1.5363863 0.67741202 0.79446757 -455.15538 0 760000 -455.15538 -455.15538 0.67137381 0.70735833 1.0310232 0.27573986 -455.15538 0 760100 -455.15538 -455.15538 -0.22175533 -1.273374 1.3831009 -0.77499294 -455.15538 0 760200 -455.15538 -455.15538 -0.024867046 0.051494378 -0.16611989 0.040024371 -455.15538 0 760300 -455.15538 -455.15538 -0.028024471 -0.11732573 -0.091157603 0.12440992 -455.15538 0 760400 -455.15538 -455.15538 -0.29759135 -0.21140404 -0.3933766 -0.28799342 -455.15538 0 760500 -455.15538 -455.15538 0.0096008208 0.009358056 0.010171402 0.0092730045 -455.15538 0 760600 -455.15538 -455.15538 6.2128522e-07 -3.0004258e-06 -4.3126896e-06 9.1769711e-06 -455.15538 0 760700 -455.15538 -455.15538 -5.5083535e-08 -7.3161493e-08 -4.6444887e-08 -4.5644225e-08 -455.15538 0 760800 -455.15538 -455.15538 -3.4856243e-09 -1.0289633e-08 2.3719708e-10 -4.0443673e-10 -455.15538 0 760851 -455.15538 -455.15538 -1.1094383e-08 -1.8481028e-08 -1.6137568e-09 -1.3188365e-08 -455.15538 0 Loop time of 11.0852 on 1 procs for 1164 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 = -455.148936469 -455.155381604 -455.155381604 Force two-norm initial, final = 1.65188 1.89275e-11 Force max component initial, final = 1.52897 1.5156e-11 Final line search alpha, max atom move = 1 1.5156e-11 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4172 | 9.4172 | 9.4172 | 0.0 | 84.95 Neigh | 0.39583 | 0.39583 | 0.39583 | 0.0 | 3.57 Comm | 0.38084 | 0.38084 | 0.38084 | 0.0 | 3.44 Output | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.00 Modify | 0.002243 | 0.002243 | 0.002243 | 0.0 | 0.02 Other | | 0.8886 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760851 -455.0314 -455.0314 331.38535 -445.73303 -35.047278 1474.9363 -455.0314 0 760900 -455.03558 -455.03558 -27.655386 -99.630572 79.181538 -62.517125 -455.03558 0 761000 -455.03579 -455.03579 0.66740102 7.6787343 0.49136146 -6.1678927 -455.03579 0 761100 -455.03579 -455.03579 1.0197568 4.7084041 -1.1039236 -0.5452101 -455.03579 0 761200 -455.0358 -455.0358 0.04752562 0.066529464 0.034179241 0.041868153 -455.0358 0 761300 -455.0358 -455.0358 0.00019713519 0.001646793 0.0001544763 -0.0012098637 -455.0358 0 761400 -455.0358 -455.0358 5.6317768e-06 1.4794274e-05 3.9644116e-06 -1.8633549e-06 -455.0358 0 761496 -455.0358 -455.0358 1.3763111e-07 7.7473584e-08 6.0797197e-08 2.7462256e-07 -455.0358 0 Loop time of 6.31431 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 = -455.031400376 -455.035795287 -455.035795287 Force two-norm initial, final = 1.31537 2.41625e-10 Force max component initial, final = 1.20937 2.25159e-10 Final line search alpha, max atom move = 1 2.25159e-10 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3719 | 5.3719 | 5.3719 | 0.0 | 85.07 Neigh | 0.2318 | 0.2318 | 0.2318 | 0.0 | 3.67 Comm | 0.25359 | 0.25359 | 0.25359 | 0.0 | 4.02 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.00 Modify | 0.021714 | 0.021714 | 0.021714 | 0.0 | 0.34 Other | | 0.4351 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24983 ave 24983 max 24983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24983 Ave neighs/atom = 215.371 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761496 -454.94127 -454.94127 205.86458 -385.19482 -69.487147 1072.2757 -454.94127 0 761500 -454.94277 -454.94277 261.87014 509.18536 -30.481179 306.90624 -454.94277 0 761600 -454.94348 -454.94348 -5.1455047 -6.4002703 -8.0276533 -1.0085905 -454.94348 0 761700 -454.9435 -454.9435 -0.3264656 -0.081292918 2.4865763 -3.3846802 -454.9435 0 761800 -454.9435 -454.9435 -0.12637648 -0.49469865 0.046383644 0.069185569 -454.9435 0 761900 -454.9435 -454.9435 0.0025650895 0.076922626 -0.19117591 0.12194855 -454.9435 0 762000 -454.9435 -454.9435 0.0011791713 0.0013325769 0.0012891431 0.00091579385 -454.9435 0 762100 -454.9435 -454.9435 4.5576607e-08 1.4053013e-06 -1.3889873e-06 1.2041577e-07 -454.9435 0 762200 -454.9435 -454.9435 2.1212694e-09 3.7717641e-08 -1.3011159e-08 -1.8342674e-08 -454.9435 0 762300 -454.9435 -454.9435 -1.7749655e-08 -2.8115253e-09 -3.3559193e-08 -1.6878247e-08 -454.9435 0 762302 -454.9435 -454.9435 -3.5246625e-09 -6.6867636e-09 -1.4654232e-09 -2.4218008e-09 -454.9435 0 Loop time of 7.94287 on 1 procs for 806 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 = -454.941270335 -454.943496502 -454.943496502 Force two-norm initial, final = 0.975951 1.45277e-11 Force max component initial, final = 0.879454 5.48577e-12 Final line search alpha, max atom move = 1 5.48577e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5945 | 6.5945 | 6.5945 | 0.0 | 83.02 Neigh | 0.40752 | 0.40752 | 0.40752 | 0.0 | 5.13 Comm | 0.18965 | 0.18965 | 0.18965 | 0.0 | 2.39 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0015769 | 0.0015769 | 0.0015769 | 0.0 | 0.02 Other | | 0.7493 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762302 -454.87837 -454.87837 142.68394 -267.93768 -47.820494 743.80999 -454.87837 0 762400 -454.87944 -454.87944 0.29473759 7.6532249 1.3648615 -8.1338737 -454.87944 0 762500 -454.87945 -454.87945 2.6963587 3.8562715 0.5337086 3.699096 -454.87945 0 762600 -454.87945 -454.87945 0.56942253 -0.52031352 1.5012903 0.72729082 -454.87945 0 762700 -454.87945 -454.87945 -0.14521429 0.037716466 -0.39238937 -0.080969968 -454.87945 0 762800 -454.87945 -454.87945 -0.0031166029 -0.0051818069 -0.0019929622 -0.0021750397 -454.87945 0 762900 -454.87945 -454.87945 2.1260111e-06 3.3933846e-06 3.4525092e-06 -4.6786042e-07 -454.87945 0 763000 -454.87945 -454.87945 -7.3169699e-09 -3.5556531e-09 1.4323644e-07 -1.616317e-07 -454.87945 0 763100 -454.87945 -454.87945 -1.0150536e-08 -1.6594145e-08 1.2149385e-08 -2.6006849e-08 -454.87945 0 763118 -454.87945 -454.87945 3.9863833e-09 -7.3752229e-09 9.3114705e-09 1.0022902e-08 -454.87945 0 Loop time of 7.88745 on 1 procs for 816 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 = -454.878370457 -454.8794481 -454.8794481 Force two-norm initial, final = 0.677237 2.23661e-11 Force max component initial, final = 0.610154 8.22153e-12 Final line search alpha, max atom move = 1 8.22153e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6172 | 6.6172 | 6.6172 | 0.0 | 83.89 Neigh | 0.25984 | 0.25984 | 0.25984 | 0.0 | 3.29 Comm | 0.21675 | 0.21675 | 0.21675 | 0.0 | 2.75 Output | 0.017356 | 0.017356 | 0.017356 | 0.0 | 0.22 Modify | 0.0016353 | 0.0016353 | 0.0016353 | 0.0 | 0.02 Other | | 0.7747 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24959 ave 24959 max 24959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24959 Ave neighs/atom = 215.164 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763118 -454.8442 -454.8442 77.55679 -142.72984 -29.153703 404.55391 -454.8442 0 763200 -454.84452 -454.84452 -16.892025 -3.0420735 -16.45898 -31.175022 -454.84452 0 763300 -454.84453 -454.84453 -0.74913495 -0.85065152 -1.4086973 0.011943974 -454.84453 0 763400 -454.84453 -454.84453 -0.55003044 0.080553839 -0.3531572 -1.377488 -454.84453 0 763500 -454.84453 -454.84453 -0.01152733 0.012038811 -0.047383714 0.00076291169 -454.84453 0 763600 -454.84453 -454.84453 0.00065843431 0.00072009544 0.00095156504 0.00030364244 -454.84453 0 763700 -454.84453 -454.84453 -4.3393478e-06 -8.6227084e-07 -1.1390007e-05 -7.6576549e-07 -454.84453 0 763764 -454.84453 -454.84453 -5.4395995e-09 -5.5072293e-09 -5.2386705e-07 5.1305548e-07 -454.84453 0 Loop time of 6.16326 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 = -454.844195809 -454.844527042 -454.844527042 Force two-norm initial, final = 0.368217 6.04429e-10 Force max component initial, final = 0.331897 4.29803e-10 Final line search alpha, max atom move = 1 4.29803e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.203 | 5.203 | 5.203 | 0.0 | 84.42 Neigh | 0.14289 | 0.14289 | 0.14289 | 0.0 | 2.32 Comm | 0.21424 | 0.21424 | 0.21424 | 0.0 | 3.48 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0012789 | 0.0012789 | 0.0012789 | 0.0 | 0.02 Other | | 0.6016 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24959 ave 24959 max 24959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24959 Ave neighs/atom = 215.164 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763764 -454.83914 -454.83914 11.886812 -14.251057 -12.142241 62.053734 -454.83914 0 763800 -454.83916 -454.83916 13.044705 16.326039 14.56786 8.240214 -454.83916 0 763900 -454.83916 -454.83916 1.8126832 2.9253131 2.2898225 0.222914 -454.83916 0 764000 -454.83916 -454.83916 -1.0775993 -2.0031467 0.028323855 -1.2579752 -454.83916 0 764100 -454.83916 -454.83916 0.0072888914 -0.51451398 0.22580216 0.31057849 -454.83916 0 764200 -454.83916 -454.83916 0.0014393766 -0.021553372 -0.0041944125 0.030065914 -454.83916 0 764300 -454.83916 -454.83916 2.0072178e-06 -0.00015603149 0.00052193568 -0.00035988254 -454.83916 0 764400 -454.83916 -454.83916 -2.1337001e-07 -1.9068955e-06 -2.2392921e-05 2.3659706e-05 -454.83916 0 764491 -454.83916 -454.83916 1.7359104e-06 -3.5216498e-08 3.5942039e-06 1.6487437e-06 -454.83916 0 Loop time of 6.76651 on 1 procs for 727 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.839136853 -454.839161242 -454.839161242 Force two-norm initial, final = 0.0604163 3.26046e-09 Force max component initial, final = 0.0509122 2.94891e-09 Final line search alpha, max atom move = 1 2.94891e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9768 | 5.9768 | 5.9768 | 0.0 | 88.33 Neigh | 0.027097 | 0.027097 | 0.027097 | 0.0 | 0.40 Comm | 0.19641 | 0.19641 | 0.19641 | 0.0 | 2.90 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.021776 | 0.021776 | 0.021776 | 0.0 | 0.32 Other | | 0.5442 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24963 ave 24963 max 24963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24963 Ave neighs/atom = 215.198 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764491 -454.86324 -454.86324 -53.114531 113.29263 4.4701703 -277.10639 -454.86324 0 764500 -454.86335 -454.86335 -54.651962 -5.7449963 -101.81939 -56.391497 -454.86335 0 764600 -454.8634 -454.8634 2.7876343 2.4848736 12.388853 -6.5108242 -454.8634 0 764700 -454.8634 -454.8634 -2.3632666 -4.3127966 -1.9492259 -0.8277772 -454.8634 0 764800 -454.8634 -454.8634 1.1625903 0.63384386 0.85158165 2.0023455 -454.8634 0 764900 -454.8634 -454.8634 0.10119903 -0.15326002 0.156505 0.30035209 -454.8634 0 765000 -454.8634 -454.8634 0.00049732594 -0.0026560643 0.0016157009 0.0025323412 -454.8634 0 765045 -454.8634 -454.8634 -2.4633351e-05 -7.4655221e-05 -0.00011959227 0.00012034744 -454.8634 0 Loop time of 5.42013 on 1 procs for 554 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 = -454.863235267 -454.863402296 -454.863402296 Force two-norm initial, final = 0.256575 4.32976e-07 Force max component initial, final = 0.227355 1.00699e-07 Final line search alpha, max atom move = 1 1.00699e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3455 | 4.3455 | 4.3455 | 0.0 | 80.17 Neigh | 0.26061 | 0.26061 | 0.26061 | 0.0 | 4.81 Comm | 0.25997 | 0.25997 | 0.25997 | 0.0 | 4.80 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.02 Other | | 0.5527 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765045 -454.91619 -454.91619 -116.30835 235.91583 21.904892 -606.74578 -454.91619 0 765100 -454.9169 -454.9169 -13.525717 50.949099 -63.904255 -27.621996 -454.9169 0 765200 -454.91694 -454.91694 -1.2308272 0.50677291 -1.3935809 -2.8056736 -454.91694 0 765300 -454.91694 -454.91694 -1.7320483 -2.1170324 -0.79849548 -2.2806169 -454.91694 0 765400 -454.91694 -454.91694 0.41828026 0.36409394 0.46572689 0.42501995 -454.91694 0 765500 -454.91694 -454.91694 0.052522458 0.1630955 0.14388871 -0.14941684 -454.91694 0 765600 -454.91694 -454.91694 0.094265928 0.13199654 0.18423586 -0.033434615 -454.91694 0 765633 -454.91694 -454.91694 -0.010672006 -0.015897804 -0.015121053 -0.00099716113 -454.91694 0 Loop time of 5.82081 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 = -454.916190997 -454.916935988 -454.916935988 Force two-norm initial, final = 0.556627 4.06523e-05 Force max component initial, final = 0.49779 1.30409e-05 Final line search alpha, max atom move = 1 1.30409e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6985 | 4.6985 | 4.6985 | 0.0 | 80.72 Neigh | 0.36597 | 0.36597 | 0.36597 | 0.0 | 6.29 Comm | 0.29144 | 0.29144 | 0.29144 | 0.0 | 5.01 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0011938 | 0.0011938 | 0.0011938 | 0.0 | 0.02 Other | | 0.4635 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 Neighbor list builds = 66 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765633 -454.99731 -454.99731 -176.52498 349.58745 41.389377 -920.55178 -454.99731 0 765700 -454.99898 -454.99898 23.669814 19.995081 8.8665054 42.147857 -454.99898 0 765800 -454.99903 -454.99903 0.054085695 0.29748872 0.23191976 -0.3671514 -454.99903 0 765900 -454.99903 -454.99903 0.3268686 0.29414792 0.44390663 0.24255123 -454.99903 0 766000 -454.99903 -454.99903 0.042947771 -0.37697794 -0.19575504 0.70157629 -454.99903 0 766100 -454.99903 -454.99903 -0.00050492972 -0.0019067322 0.0022358664 -0.0018439233 -454.99903 0 766200 -454.99903 -454.99903 -2.6906317e-05 -5.3411651e-05 6.5892478e-05 -9.3199778e-05 -454.99903 0 766300 -454.99903 -454.99903 -1.393407e-07 2.1111216e-07 -7.8915593e-07 1.6002166e-07 -454.99903 0 766372 -454.99903 -454.99903 -2.8470414e-08 -7.4137444e-08 -2.5292084e-09 -8.7445897e-09 -454.99903 0 Loop time of 7.28889 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 = -454.997311259 -454.999031003 -454.999031003 Force two-norm initial, final = 0.842109 2.69246e-10 Force max component initial, final = 0.755172 6.37381e-11 Final line search alpha, max atom move = 1 6.37381e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1939 | 6.1939 | 6.1939 | 0.0 | 84.98 Neigh | 0.38991 | 0.38991 | 0.38991 | 0.0 | 5.35 Comm | 0.24274 | 0.24274 | 0.24274 | 0.0 | 3.33 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.021831 | 0.021831 | 0.021831 | 0.0 | 0.30 Other | | 0.4403 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766372 -455.10631 -455.10631 -361.46645 344.27633 58.22402 -1486.8997 -455.10631 0 766400 -455.10971 -455.10971 117.97301 134.7608 107.69293 111.46532 -455.10971 0 766500 -455.11019 -455.11019 1.9931749 17.808795 10.319024 -22.148295 -455.11019 0 766600 -455.11021 -455.11021 0.9772892 0.37204103 0.30891806 2.2509085 -455.11021 0 766700 -455.11021 -455.11021 1.9190848 3.5596809 1.6095341 0.58803939 -455.11021 0 766800 -455.11022 -455.11022 0.31836233 1.2765036 0.79645918 -1.1178757 -455.11022 0 766900 -455.11022 -455.11022 0.078561588 0.1815556 0.098696526 -0.04456736 -455.11022 0 767000 -455.11022 -455.11022 -0.10152627 0.11363534 -0.061179565 -0.35703458 -455.11022 0 767100 -455.11022 -455.11022 -0.22078465 -0.24224107 -0.25109764 -0.16901523 -455.11022 0 767187 -455.11022 -455.11022 -0.00025713877 -0.0030913952 0.007464111 -0.0051441321 -455.11022 0 Loop time of 8.07884 on 1 procs for 815 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.10630802 -455.110215291 -455.110215291 Force two-norm initial, final = 1.29465 7.93048e-06 Force max component initial, final = 1.2196 6.12073e-06 Final line search alpha, max atom move = 1 6.12073e-06 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4333 | 6.4333 | 6.4333 | 0.0 | 79.63 Neigh | 0.56827 | 0.56827 | 0.56827 | 0.0 | 7.03 Comm | 0.34132 | 0.34132 | 0.34132 | 0.0 | 4.22 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.00 Modify | 0.0016749 | 0.0016749 | 0.0016749 | 0.0 | 0.02 Other | | 0.734 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24965 ave 24965 max 24965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24965 Ave neighs/atom = 215.216 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767187 -455.24575 -455.24575 -487.91598 322.2205 76.455498 -1862.4239 -455.24575 0 767200 -455.2502 -455.2502 -375.4792 -168.84469 -749.67999 -207.91291 -455.2502 0 767300 -455.25155 -455.25155 -13.898172 -37.374719 -46.157863 41.838066 -455.25155 0 767400 -455.25166 -455.25166 -4.2251917 1.230751 -6.4060177 -7.5003085 -455.25166 0 767500 -455.25168 -455.25168 -1.1105047 -0.81034142 -1.7466429 -0.77452962 -455.25168 0 767600 -455.25168 -455.25168 -0.085956373 -0.19607403 0.17444989 -0.23624498 -455.25168 0 767700 -455.25168 -455.25168 -0.04714871 0.12257336 -0.231383 -0.032636495 -455.25168 0 767800 -455.25168 -455.25168 0.020960476 -0.01177554 -0.0065718559 0.081228824 -455.25168 0 767900 -455.25168 -455.25168 -0.014822885 0.010308468 -0.029480238 -0.025296884 -455.25168 0 767941 -455.25168 -455.25168 0.0040194098 -0.036530416 0.0048004903 0.043788156 -455.25168 0 Loop time of 7.86926 on 1 procs for 754 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 = -455.245754954 -455.251676927 -455.251676927 Force two-norm initial, final = 1.6028 4.791e-05 Force max component initial, final = 1.52717 3.59084e-05 Final line search alpha, max atom move = 1 3.59084e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.146 | 6.146 | 6.146 | 0.0 | 78.10 Neigh | 0.65867 | 0.65867 | 0.65867 | 0.0 | 8.37 Comm | 0.28521 | 0.28521 | 0.28521 | 0.0 | 3.62 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0015004 | 0.0015004 | 0.0015004 | 0.0 | 0.02 Other | | 0.7776 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 154 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767941 -455.41344 -455.41344 -451.05495 395.68882 112.908 -1861.7617 -455.41344 0 768000 -455.42013 -455.42013 -39.316871 -96.369458 -30.665823 9.0846671 -455.42013 0 768100 -455.42041 -455.42041 -1.7452152 4.243531 1.6847565 -11.163933 -455.42041 0 768200 -455.42041 -455.42041 4.6386299 -0.27241164 2.1669159 12.021386 -455.42041 0 768300 -455.42041 -455.42041 1.4311718 2.6221755 -0.53567662 2.2070164 -455.42041 0 768400 -455.42041 -455.42041 0.25058884 -0.16354908 0.72304282 0.19227278 -455.42041 0 768500 -455.42041 -455.42041 0.0046952378 -0.039931573 0.078222118 -0.024204832 -455.42041 0 768600 -455.42041 -455.42041 -0.088924326 -0.054884707 -0.018837541 -0.19305073 -455.42041 0 768700 -455.42041 -455.42041 0.00033735875 0.00055466135 0.00024113533 0.00021627956 -455.42041 0 768742 -455.42041 -455.42041 0.011224547 0.012476891 0.01042071 0.010776039 -455.42041 0 Loop time of 8.05883 on 1 procs for 801 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 = -455.413444209 -455.420413578 -455.420413578 Force two-norm initial, final = 1.62875 1.60007e-05 Force max component initial, final = 1.52606 1.02225e-05 Final line search alpha, max atom move = 1 1.02225e-05 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6118 | 6.6118 | 6.6118 | 0.0 | 82.04 Neigh | 0.46909 | 0.46909 | 0.46909 | 0.0 | 5.82 Comm | 0.28472 | 0.28472 | 0.28472 | 0.0 | 3.53 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.021918 | 0.021918 | 0.021918 | 0.0 | 0.27 Other | | 0.671 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 104 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768742 -455.60391 -455.60391 -434.52379 500.66376 161.46193 -1965.6971 -455.60391 0 768800 -455.61174 -455.61174 -30.818787 -51.69033 38.346837 -79.112868 -455.61174 0 768900 -455.61215 -455.61215 4.9134195 -2.5956503 20.584091 -3.2481822 -455.61215 0 769000 -455.61215 -455.61215 1.1485743 1.4661122 0.19895099 1.7806598 -455.61215 0 769100 -455.61215 -455.61215 -0.80912005 -0.32475544 -1.5679397 -0.53466504 -455.61215 0 769200 -455.61215 -455.61215 -0.10496324 -0.10611435 -0.26500512 0.056229747 -455.61215 0 769300 -455.61215 -455.61215 -0.087263313 -0.24984032 0.012568257 -0.024517874 -455.61215 0 769400 -455.61215 -455.61215 -0.045773225 -0.08699354 -0.069332738 0.019006604 -455.61215 0 769500 -455.61215 -455.61215 0.049815162 0.045473643 0.055036866 0.048934978 -455.61215 0 769600 -455.61215 -455.61215 3.9080116e-05 -7.3091108e-06 0.00029874876 -0.0001741993 -455.61215 0 769700 -455.61215 -455.61215 6.1323671e-07 5.6140353e-08 7.7255944e-07 1.0110103e-06 -455.61215 0 769800 -455.61215 -455.61215 6.1938191e-09 4.8112084e-08 -7.5286759e-10 -2.8777759e-08 -455.61215 0 769808 -455.61215 -455.61215 1.6566702e-08 8.0412048e-10 3.8883915e-08 1.001207e-08 -455.61215 0 Loop time of 10.5084 on 1 procs for 1066 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.603912155 -455.612154937 -455.612154937 Force two-norm initial, final = 1.74237 3.35404e-11 Force max component initial, final = 1.61066 3.18519e-11 Final line search alpha, max atom move = 1 3.18519e-11 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3875 | 8.3875 | 8.3875 | 0.0 | 79.82 Neigh | 0.61442 | 0.61442 | 0.61442 | 0.0 | 5.85 Comm | 0.42796 | 0.42796 | 0.42796 | 0.0 | 4.07 Output | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.00 Modify | 0.022405 | 0.022405 | 0.022405 | 0.0 | 0.21 Other | | 1.056 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769808 -455.81012 -455.81012 -493.94932 505.67831 105.92946 -2093.4557 -455.81012 0 769900 -455.81961 -455.81961 -13.062967 -19.629798 1.4757946 -21.034898 -455.81961 0 770000 -455.81977 -455.81977 -1.1575415 1.4275954 -1.6702443 -3.2299755 -455.81977 0 770100 -455.81977 -455.81977 -0.54429867 -0.066742348 -1.0802803 -0.4858734 -455.81977 0 770200 -455.81977 -455.81977 -0.57062682 -0.49100266 -0.97329955 -0.24757826 -455.81977 0 770300 -455.81977 -455.81977 -0.0010636887 0.0027881229 0.0015362527 -0.0075154417 -455.81977 0 770400 -455.81977 -455.81977 0.0010219803 0.00030886925 0.0032604958 -0.00050342404 -455.81977 0 770500 -455.81977 -455.81977 0.00017728658 0.00015974739 0.00031320821 5.8904146e-05 -455.81977 0 770600 -455.81977 -455.81977 -6.4720298e-09 -4.741654e-09 -1.5509692e-09 -1.3123466e-08 -455.81977 0 770679 -455.81977 -455.81977 -1.2715111e-08 -1.105442e-08 -1.0602126e-08 -1.6488788e-08 -455.81977 0 Loop time of 8.58255 on 1 procs for 871 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 = -455.810122925 -455.819768675 -455.819768675 Force two-norm initial, final = 1.84835 1.97976e-11 Force max component initial, final = 1.71478 1.35082e-11 Final line search alpha, max atom move = 1 1.35082e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9738 | 6.9738 | 6.9738 | 0.0 | 81.26 Neigh | 0.40712 | 0.40712 | 0.40712 | 0.0 | 4.74 Comm | 0.36368 | 0.36368 | 0.36368 | 0.0 | 4.24 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.0017056 | 0.0017056 | 0.0017056 | 0.0 | 0.02 Other | | 0.8359 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770679 -456.02494 -456.02494 -441.52916 514.42396 272.20939 -2111.2208 -456.02494 0 770700 -456.03389 -456.03389 27.643697 -0.025614026 -5.9980074 88.954714 -456.03389 0 770800 -456.03503 -456.03503 -37.392792 27.895719 -81.982369 -58.091727 -456.03503 0 770900 -456.03506 -456.03506 -20.300014 -17.9143 -15.846652 -27.13909 -456.03506 0 771000 -456.03507 -456.03507 1.4830709 1.0778512 2.0507226 1.3206389 -456.03507 0 771100 -456.03507 -456.03507 0.18670159 0.30373158 0.3426505 -0.086277321 -456.03507 0 771200 -456.03507 -456.03507 0.0017240048 0.0031657289 0.00055508722 0.0014511982 -456.03507 0 771227 -456.03507 -456.03507 -9.0635986e-05 -0.00063827695 0.00031586488 5.0504109e-05 -456.03507 0 Loop time of 5.72481 on 1 procs for 548 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 = -456.024935065 -456.035065167 -456.035065167 Force two-norm initial, final = 1.87743 5.88933e-07 Force max component initial, final = 1.72872 5.22352e-07 Final line search alpha, max atom move = 1 5.22352e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.539 | 4.539 | 4.539 | 0.0 | 79.29 Neigh | 0.51567 | 0.51567 | 0.51567 | 0.0 | 9.01 Comm | 0.23149 | 0.23149 | 0.23149 | 0.0 | 4.04 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.02 Other | | 0.4373 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 114 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771227 -456.23804 -456.23804 -431.12422 417.57052 346.80622 -2057.7494 -456.23804 0 771300 -456.24784 -456.24784 -3.5589195 1.8821758 13.702954 -26.261888 -456.24784 0 771400 -456.24797 -456.24797 -5.837036 -11.540792 0.36151077 -6.3318268 -456.24797 0 771500 -456.24797 -456.24797 -1.7111723 -3.9172818 1.2268637 -2.4430987 -456.24797 0 771600 -456.24798 -456.24798 0.3919537 -1.2299917 -0.42330061 2.8291534 -456.24798 0 771700 -456.24798 -456.24798 -0.01030277 -0.021570177 -0.0065896305 -0.002748504 -456.24798 0 771800 -456.24798 -456.24798 -0.025890248 -0.023154863 -0.042295346 -0.012220536 -456.24798 0 771900 -456.24798 -456.24798 -0.0001562492 0.00060157683 -0.00077100934 -0.0002993151 -456.24798 0 772000 -456.24798 -456.24798 1.3294751e-07 1.4622109e-07 1.1307546e-07 1.3954597e-07 -456.24798 0 772083 -456.24798 -456.24798 -1.5772808e-08 -2.2625085e-08 -8.0281036e-09 -1.6665237e-08 -456.24798 0 Loop time of 8.49664 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 = -456.238037119 -456.247975134 -456.247975134 Force two-norm initial, final = 1.82642 2.46402e-11 Force max component initial, final = 1.6844 1.85107e-11 Final line search alpha, max atom move = 1 1.85107e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8756 | 6.8756 | 6.8756 | 0.0 | 80.92 Neigh | 0.52401 | 0.52401 | 0.52401 | 0.0 | 6.17 Comm | 0.33917 | 0.33917 | 0.33917 | 0.0 | 3.99 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0016503 | 0.0016503 | 0.0016503 | 0.0 | 0.02 Other | | 0.7559 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772083 -456.4387 -456.4387 -431.38907 248.89938 371.82868 -1914.8953 -456.4387 0 772100 -456.44586 -456.44586 -255.65522 -292.3539 -203.1107 -271.50104 -456.44586 0 772200 -456.44747 -456.44747 10.099627 21.785236 29.144761 -20.631116 -456.44747 0 772300 -456.44757 -456.44757 -3.9299625 -3.9659796 -5.4167014 -2.4072064 -456.44757 0 772400 -456.44757 -456.44757 0.9709211 3.3930705 -0.15222048 -0.32808674 -456.44757 0 772500 -456.44757 -456.44757 -0.31214247 -0.017249521 -0.32082478 -0.5983531 -456.44757 0 772600 -456.44757 -456.44757 -0.00086970949 0.0013922156 -0.00089106677 -0.0031102773 -456.44757 0 772700 -456.44757 -456.44757 -2.9127152e-05 -1.1920308e-05 2.314486e-05 -9.8606008e-05 -456.44757 0 772800 -456.44757 -456.44757 3.8584137e-08 1.2404915e-07 -1.3423853e-08 5.1271101e-09 -456.44757 0 772900 -456.44757 -456.44757 -3.7870558e-09 -3.9480139e-08 -2.5620214e-09 3.0680993e-08 -456.44757 0 772942 -456.44757 -456.44757 4.9877328e-10 -6.0164714e-09 2.5286049e-09 4.9841863e-09 -456.44757 0 Loop time of 8.92826 on 1 procs for 859 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.438699119 -456.447570416 -456.447570416 Force two-norm initial, final = 1.69032 8.016e-12 Force max component initial, final = 1.56699 4.92119e-12 Final line search alpha, max atom move = 1 4.92119e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.175 | 7.175 | 7.175 | 0.0 | 80.36 Neigh | 0.77091 | 0.77091 | 0.77091 | 0.0 | 8.63 Comm | 0.37364 | 0.37364 | 0.37364 | 0.0 | 4.18 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.042568 | 0.042568 | 0.042568 | 0.0 | 0.48 Other | | 0.5657 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4794 ave 4794 max 4794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 Neighbor list builds = 169 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772942 -456.61584 -456.61584 -380.33109 63.218986 458.39616 -1662.6084 -456.61584 0 773000 -456.62253 -456.62253 -2.0321845 4.0287713 -14.036789 3.9114641 -456.62253 0 773100 -456.62273 -456.62273 0.34508618 0.72659863 0.26584385 0.04281606 -456.62273 0 773200 -456.62273 -456.62273 0.47812975 0.19493233 0.68123849 0.55821843 -456.62273 0 773300 -456.62273 -456.62273 0.022581291 -0.046310324 -0.26418425 0.37823844 -456.62273 0 773400 -456.62273 -456.62273 0.0059902469 0.011266347 0.00028016049 0.0064242331 -456.62273 0 773500 -456.62273 -456.62273 5.7415803e-06 9.4835342e-06 2.669583e-06 5.0716237e-06 -456.62273 0 773600 -456.62273 -456.62273 -1.3182689e-07 -2.8455546e-07 5.206533e-08 -1.6299053e-07 -456.62273 0 773693 -456.62273 -456.62273 4.7011101e-09 1.407447e-08 2.3270422e-09 -2.2981815e-09 -456.62273 0 Loop time of 7.42636 on 1 procs for 751 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.615835606 -456.622730688 -456.622730688 Force two-norm initial, final = 1.48349 1.30679e-11 Force max component initial, final = 1.36016 1.15103e-11 Final line search alpha, max atom move = 1 1.15103e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9633 | 5.9633 | 5.9633 | 0.0 | 80.30 Neigh | 0.39228 | 0.39228 | 0.39228 | 0.0 | 5.28 Comm | 0.41817 | 0.41817 | 0.41817 | 0.0 | 5.63 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.00 Modify | 0.001472 | 0.001472 | 0.001472 | 0.0 | 0.02 Other | | 0.6509 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4785 ave 4785 max 4785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 75 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773693 -456.75837 -456.75837 -183.37102 43.537923 634.41798 -1228.069 -456.75837 0 773700 -456.76118 -456.76118 131.05156 268.95785 -99.011162 223.20798 -456.76118 0 773800 -456.7625 -456.7625 -22.831414 -32.101805 -47.396655 11.004219 -456.7625 0 773900 -456.76253 -456.76253 9.5460479 0.93733965 16.864222 10.836582 -456.76253 0 774000 -456.76253 -456.76253 -1.6202526 -0.61725323 -1.8081557 -2.4353487 -456.76253 0 774100 -456.76253 -456.76253 0.042489751 0.012371519 0.040748218 0.074349517 -456.76253 0 774200 -456.76253 -456.76253 0.0070445619 0.020570539 0.010941848 -0.010378701 -456.76253 0 774300 -456.76253 -456.76253 0.0053111678 0.0096609312 -0.0025870664 0.0088596385 -456.76253 0 774400 -456.76253 -456.76253 -0.00050358013 -0.00049983586 -0.00050914747 -0.00050175706 -456.76253 0 774500 -456.76253 -456.76253 -1.7461473e-08 -1.7334248e-08 -2.5920094e-08 -9.1300765e-09 -456.76253 0 774600 -456.76253 -456.76253 9.4479833e-09 1.9161271e-08 -1.2059797e-08 2.1242476e-08 -456.76253 0 774658 -456.76253 -456.76253 5.7970271e-09 7.7355823e-09 9.7689728e-09 -1.1347382e-10 -456.76253 0 Loop time of 9.62168 on 1 procs for 965 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 = -456.758374978 -456.762528641 -456.762528641 Force two-norm initial, final = 1.18614 1.27565e-11 Force max component initial, final = 1.00442 7.98741e-12 Final line search alpha, max atom move = 1 7.98741e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7568 | 7.7568 | 7.7568 | 0.0 | 80.62 Neigh | 0.48363 | 0.48363 | 0.48363 | 0.0 | 5.03 Comm | 0.31764 | 0.31764 | 0.31764 | 0.0 | 3.30 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.00 Modify | 0.018237 | 0.018237 | 0.018237 | 0.0 | 0.19 Other | | 1.045 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 111 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774658 -456.85964 -456.85964 -41.939312 -88.925398 720.82165 -757.71419 -456.85964 0 774700 -456.86138 -456.86138 -6.958973 -16.908922 28.590725 -32.558722 -456.86138 0 774800 -456.86149 -456.86149 14.943434 29.520192 4.8844751 10.425635 -456.86149 0 774900 -456.86149 -456.86149 -0.02918458 -1.311463 -0.42269066 1.6466 -456.86149 0 775000 -456.86149 -456.86149 -0.043985349 -0.030028746 -0.18713645 0.085209153 -456.86149 0 775100 -456.86149 -456.86149 0.035831573 -0.017609445 0.024677825 0.10042634 -456.86149 0 775200 -456.86149 -456.86149 -4.7086999e-05 -0.0028951312 0.0068374355 -0.0040835653 -456.86149 0 775300 -456.86149 -456.86149 -4.4782022e-06 -0.00018777181 5.7006016e-05 0.00011733119 -456.86149 0 775400 -456.86149 -456.86149 -2.2494363e-07 -1.9716685e-07 -5.015222e-06 4.5375579e-06 -456.86149 0 775500 -456.86149 -456.86149 7.2620663e-08 9.3360396e-08 5.4210326e-08 7.0291268e-08 -456.86149 0 775600 -456.86149 -456.86149 6.1004356e-09 1.1764236e-08 -1.2767171e-10 6.6647429e-09 -456.86149 0 775610 -456.86149 -456.86149 -4.2042815e-09 -1.4286767e-08 -4.8621972e-09 6.5361198e-09 -456.86149 0 Loop time of 9.20759 on 1 procs for 952 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.859636154 -456.861494447 -456.861494447 Force two-norm initial, final = 0.892279 1.42808e-11 Force max component initial, final = 0.619654 1.16838e-11 Final line search alpha, max atom move = 1 1.16838e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7965 | 7.7965 | 7.7965 | 0.0 | 84.67 Neigh | 0.3098 | 0.3098 | 0.3098 | 0.0 | 3.36 Comm | 0.2967 | 0.2967 | 0.2967 | 0.0 | 3.22 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.00 Modify | 0.0018942 | 0.0018942 | 0.0018942 | 0.0 | 0.02 Other | | 0.8024 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775610 -456.91594 -456.91594 12.544965 -338.31169 783.26764 -407.32105 -456.91594 0 775700 -456.91656 -456.91656 17.689161 16.399232 20.127502 16.540749 -456.91656 0 775800 -456.91657 -456.91657 -1.8042511 -0.81050392 -3.3911193 -1.2111302 -456.91657 0 775900 -456.91657 -456.91657 -0.14013318 -0.35761097 0.42439685 -0.48718542 -456.91657 0 776000 -456.91657 -456.91657 -0.054781609 -0.073591657 -0.012027518 -0.078725651 -456.91657 0 776100 -456.91657 -456.91657 0.0017258684 -0.0054045642 0.015326479 -0.0047443096 -456.91657 0 776200 -456.91657 -456.91657 3.857426e-05 8.7955048e-05 2.4595929e-05 3.1718037e-06 -456.91657 0 776300 -456.91657 -456.91657 5.4351311e-07 4.4942445e-06 2.2616506e-06 -5.1253558e-06 -456.91657 0 776400 -456.91657 -456.91657 -1.2906124e-08 -6.4109181e-08 -7.3494245e-09 3.2740233e-08 -456.91657 0 776440 -456.91657 -456.91657 -1.5863693e-08 1.2829055e-08 -2.1242151e-09 -5.829592e-08 -456.91657 0 Loop time of 8.03829 on 1 procs for 830 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 = -456.915938795 -456.916570852 -456.916570852 Force two-norm initial, final = 0.784199 5.05758e-11 Force max component initial, final = 0.640533 4.76791e-11 Final line search alpha, max atom move = 1 4.76791e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8617 | 6.8617 | 6.8617 | 0.0 | 85.36 Neigh | 0.35203 | 0.35203 | 0.35203 | 0.0 | 4.38 Comm | 0.22514 | 0.22514 | 0.22514 | 0.0 | 2.80 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.00 Modify | 0.0016565 | 0.0016565 | 0.0016565 | 0.0 | 0.02 Other | | 0.5975 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776440 -456.92832 -456.92832 -25.719457 -761.39393 786.94369 -102.70813 -456.92832 0 776500 -456.92858 -456.92858 1.9445193 2.678495 -3.3899748 6.5450376 -456.92858 0 776600 -456.92859 -456.92859 -0.15656022 0.76685391 -0.16885821 -1.0676764 -456.92859 0 776700 -456.92859 -456.92859 1.067068 1.0379012 0.78120622 1.3820966 -456.92859 0 776800 -456.92859 -456.92859 -0.36106449 -0.48113732 -0.16173822 -0.44031795 -456.92859 0 776900 -456.92859 -456.92859 -0.051735057 -0.17092757 0.11670297 -0.10098056 -456.92859 0 777000 -456.92859 -456.92859 3.5002039e-05 2.3545375e-06 -6.2637186e-05 0.00016528877 -456.92859 0 777100 -456.92859 -456.92859 -4.7263575e-06 -9.3421756e-07 -7.4472366e-06 -5.7976184e-06 -456.92859 0 777139 -456.92859 -456.92859 2.7812507e-07 1.5368216e-07 7.6902151e-07 -8.8328455e-08 -456.92859 0 Loop time of 6.62213 on 1 procs for 699 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.928323819 -456.92858686 -456.92858686 Force two-norm initial, final = 0.900296 6.54998e-10 Force max component initial, final = 0.643542 6.28665e-10 Final line search alpha, max atom move = 1 6.28665e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7224 | 5.7224 | 5.7224 | 0.0 | 86.41 Neigh | 0.15694 | 0.15694 | 0.15694 | 0.0 | 2.37 Comm | 0.229 | 0.229 | 0.229 | 0.0 | 3.46 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.001426 | 0.001426 | 0.001426 | 0.0 | 0.02 Other | | 0.5121 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777139 -456.90262 -456.90262 22.969303 -919.16416 761.57595 226.49612 -456.90262 0 777200 -456.903 -456.903 4.9202637 3.0211831 9.7995516 1.9400565 -456.903 0 777300 -456.903 -456.903 0.027645892 2.3568823 -4.5588502 2.2849056 -456.903 0 777400 -456.903 -456.903 0.079529784 0.032600256 0.15977998 0.046209115 -456.903 0 777414 -456.903 -456.903 0.0073328038 0.017829918 -0.003916901 0.0080853939 -456.903 0 Loop time of 2.64871 on 1 procs for 275 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 = -456.9026162 -456.903002324 -456.903002324 Force two-norm initial, final = 0.995743 2.06889e-05 Force max component initial, final = 0.751658 1.45864e-05 Final line search alpha, max atom move = 1 1.45864e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2836 | 2.2836 | 2.2836 | 0.0 | 86.21 Neigh | 0.096419 | 0.096419 | 0.096419 | 0.0 | 3.64 Comm | 0.076326 | 0.076326 | 0.076326 | 0.0 | 2.88 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.02 Other | | 0.1918 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777414 -456.85125 -456.85125 13.244484 -1015.3951 663.39401 391.73457 -456.85125 0 777500 -456.85195 -456.85195 -13.612183 -12.253311 -10.304419 -18.278818 -456.85195 0 777600 -456.85195 -456.85195 0.091785567 0.17921849 -0.60122292 0.69736113 -456.85195 0 777700 -456.85195 -456.85195 -0.19746375 -0.48883303 0.56485383 -0.66841203 -456.85195 0 777800 -456.85195 -456.85195 0.0034226695 -0.019038347 -0.021272918 0.050579273 -456.85195 0 777886 -456.85195 -456.85195 0.00013204851 -0.0028720334 0.003894272 -0.00062609309 -456.85195 0 Loop time of 4.49535 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.851253374 -456.851947976 -456.851947976 Force two-norm initial, final = 1.04977 4.0914e-06 Force max component initial, final = 0.830362 3.18373e-06 Final line search alpha, max atom move = 1 3.18373e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7458 | 3.7458 | 3.7458 | 0.0 | 83.33 Neigh | 0.11943 | 0.11943 | 0.11943 | 0.0 | 2.66 Comm | 0.14357 | 0.14357 | 0.14357 | 0.0 | 3.19 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.02 Other | | 0.4855 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777886 -456.78507 -456.78507 77.323075 -935.04377 626.11438 540.89862 -456.78507 0 777900 -456.78596 -456.78596 101.3252 187.58082 34.112074 82.282717 -456.78596 0 778000 -456.78609 -456.78609 -0.31274267 -0.92790626 -1.8103538 1.800032 -456.78609 0 778100 -456.78609 -456.78609 0.31698757 0.57868339 2.0375405 -1.6652612 -456.78609 0 778200 -456.78609 -456.78609 0.21249025 0.29167697 0.056029514 0.28976427 -456.78609 0 778250 -456.78609 -456.78609 0.016764413 0.023813064 0.0049391724 0.021541003 -456.78609 0 Loop time of 3.62027 on 1 procs for 364 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 = -456.785071188 -456.7860861 -456.7860861 Force two-norm initial, final = 1.03437 9.02753e-05 Force max component initial, final = 0.764659 2.22999e-05 Final line search alpha, max atom move = 1 2.22999e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9583 | 2.9583 | 2.9583 | 0.0 | 81.71 Neigh | 0.24748 | 0.24748 | 0.24748 | 0.0 | 6.84 Comm | 0.098364 | 0.098364 | 0.098364 | 0.0 | 2.72 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.00 Modify | 0.017026 | 0.017026 | 0.017026 | 0.0 | 0.47 Other | | 0.299 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778250 -456.71515 -456.71515 55.119801 -823.60845 415.85106 573.1168 -456.71515 0 778300 -456.7162 -456.7162 11.724977 5.7938736 20.197331 9.1837261 -456.7162 0 778400 -456.71624 -456.71624 -4.125525 -2.8772307 -4.171802 -5.3275422 -456.71624 0 778500 -456.71624 -456.71624 1.350711 0.5606451 2.3158137 1.1756741 -456.71624 0 778600 -456.71624 -456.71624 -0.052858882 0.32803305 0.097189743 -0.58379944 -456.71624 0 778700 -456.71624 -456.71624 -0.00014933309 -0.0025812761 0.0033545224 -0.0012212455 -456.71624 0 778742 -456.71624 -456.71624 0.0002529564 0.00025130901 0.00021636028 0.0002911999 -456.71624 0 Loop time of 4.8302 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 = -456.715152001 -456.716243095 -456.716243095 Force two-norm initial, final = 0.904893 3.72602e-07 Force max component initial, final = 0.673559 2.38121e-07 Final line search alpha, max atom move = 1 2.38121e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9747 | 3.9747 | 3.9747 | 0.0 | 82.29 Neigh | 0.075555 | 0.075555 | 0.075555 | 0.0 | 1.56 Comm | 0.16263 | 0.16263 | 0.16263 | 0.0 | 3.37 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.02 Other | | 0.6161 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778742 -456.6515 -456.6515 41.853956 -648.07467 302.58987 471.04666 -456.6515 0 778800 -456.65229 -456.65229 1.3173922 -30.521015 13.931361 20.54183 -456.65229 0 778900 -456.6523 -456.6523 1.7047162 4.681615 8.4920807 -8.0595471 -456.6523 0 779000 -456.6523 -456.6523 -0.0971236 -0.34508969 -0.11023431 0.1639532 -456.6523 0 779100 -456.6523 -456.6523 -0.0049127781 0.078053077 0.026844531 -0.11963594 -456.6523 0 779200 -456.6523 -456.6523 -4.3552792e-06 8.1931826e-05 3.716768e-05 -0.00013216534 -456.6523 0 779300 -456.6523 -456.6523 1.749573e-08 -5.5212625e-08 8.4895e-08 2.2804817e-08 -456.6523 0 779400 -456.6523 -456.6523 -1.7904819e-10 -1.1002137e-09 -9.1767267e-10 1.4807418e-09 -456.6523 0 779500 -456.6523 -456.6523 -3.0078678e-11 3.2058467e-09 -3.4274518e-09 1.3136902e-10 -456.6523 0 779503 -456.6523 -456.6523 8.9569379e-10 2.2822035e-10 1.1377909e-09 1.3210701e-09 -456.6523 0 Loop time of 7.3692 on 1 procs for 761 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 = -456.651504669 -456.652301531 -456.652301531 Force two-norm initial, final = 0.718563 2.08403e-12 Force max component initial, final = 0.530041 1.08035e-12 Final line search alpha, max atom move = 1 1.08035e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2745 | 6.2745 | 6.2745 | 0.0 | 85.14 Neigh | 0.22778 | 0.22778 | 0.22778 | 0.0 | 3.09 Comm | 0.16349 | 0.16349 | 0.16349 | 0.0 | 2.22 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0015407 | 0.0015407 | 0.0015407 | 0.0 | 0.02 Other | | 0.7016 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779503 -456.5998 -456.5998 -46.478427 -541.67193 237.23607 165.00058 -456.5998 0 779600 -456.60021 -456.60021 1.4041611 -8.781697 9.1086174 3.8855629 -456.60021 0 779700 -456.60022 -456.60022 0.89094125 4.3080021 -6.3345425 4.6993642 -456.60022 0 779800 -456.60022 -456.60022 -0.71998721 -1.8704733 0.99704867 -1.286537 -456.60022 0 779900 -456.60022 -456.60022 0.27976414 0.27213439 0.21116964 0.35598837 -456.60022 0 780000 -456.60022 -456.60022 0.04302183 0.080858401 -0.032065224 0.080272314 -456.60022 0 780100 -456.60022 -456.60022 0.045266364 -0.043377068 0.088948631 0.090227529 -456.60022 0 780200 -456.60022 -456.60022 0.0092792559 -0.075667668 -0.035673575 0.13917901 -456.60022 0 780300 -456.60022 -456.60022 -1.8319418e-05 -9.620216e-05 -8.9770693e-05 0.0001310146 -456.60022 0 780400 -456.60022 -456.60022 -3.3776752e-07 -3.1347445e-07 -3.56612e-07 -3.4321611e-07 -456.60022 0 780500 -456.60022 -456.60022 1.3745109e-08 1.9058416e-08 -4.6736485e-09 2.685056e-08 -456.60022 0 780561 -456.60022 -456.60022 2.6981788e-11 -7.0208996e-09 -3.1710619e-09 1.0272907e-08 -456.60022 0 Loop time of 10.1343 on 1 procs for 1058 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.59980416 -456.600216578 -456.600216578 Force two-norm initial, final = 0.517059 1.12042e-11 Force max component initial, final = 0.443029 8.40153e-12 Final line search alpha, max atom move = 1 8.40153e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6912 | 8.6912 | 8.6912 | 0.0 | 85.76 Neigh | 0.25981 | 0.25981 | 0.25981 | 0.0 | 2.56 Comm | 0.30501 | 0.30501 | 0.30501 | 0.0 | 3.01 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.018375 | 0.018375 | 0.018375 | 0.0 | 0.18 Other | | 0.8595 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780561 -456.56485 -456.56485 12.585628 -374.29363 153.3267 258.72381 -456.56485 0 780600 -456.56507 -456.56507 0.093751683 -3.8027437 -1.2848429 5.3688416 -456.56507 0 780700 -456.56508 -456.56508 -0.39894009 1.1363525 0.2064848 -2.5396576 -456.56508 0 780800 -456.56508 -456.56508 -0.071486797 -0.13258226 -0.0027907833 -0.07908735 -456.56508 0 780820 -456.56508 -456.56508 -0.01585869 -0.031119031 -0.020297795 0.0038407541 -456.56508 0 Loop time of 2.54455 on 1 procs for 259 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 = -456.564854282 -456.565076358 -456.565076358 Force two-norm initial, final = 0.401924 5.16452e-05 Force max component initial, final = 0.306125 2.54549e-05 Final line search alpha, max atom move = 1 2.54549e-05 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0956 | 2.0956 | 2.0956 | 0.0 | 82.36 Neigh | 0.13832 | 0.13832 | 0.13832 | 0.0 | 5.44 Comm | 0.096251 | 0.096251 | 0.096251 | 0.0 | 3.78 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.02 Other | | 0.2138 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780820 -456.54874 -456.54874 -57.469939 -142.78217 80.697695 -110.32535 -456.54874 0 780900 -456.54879 -456.54879 -1.2673733 0.59225939 -2.7931856 -1.6011937 -456.54879 0 781000 -456.54879 -456.54879 4.9933513 5.5831441 4.4055672 4.9913427 -456.54879 0 781100 -456.5488 -456.5488 -0.38395027 -0.31300668 0.32123334 -1.1600775 -456.5488 0 781200 -456.5488 -456.5488 -0.48172068 -0.69533019 -0.37362387 -0.37620799 -456.5488 0 781290 -456.5488 -456.5488 0.0082884785 0.018644731 0.04360523 -0.037384525 -456.5488 0 Loop time of 4.54812 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 = -456.548740948 -456.548795951 -456.548795951 Force two-norm initial, final = 0.165302 8.48154e-05 Force max component initial, final = 0.116779 3.56613e-05 Final line search alpha, max atom move = 1 3.56613e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0059 | 4.0059 | 4.0059 | 0.0 | 88.08 Neigh | 0.10303 | 0.10303 | 0.10303 | 0.0 | 2.27 Comm | 0.12346 | 0.12346 | 0.12346 | 0.0 | 2.71 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.02 Other | | 0.3146 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781290 -456.55409 -456.55409 -166.67202 -45.869921 -56.743893 -397.40224 -456.55409 0 781300 -456.55422 -456.55422 -13.2381 -11.423643 -40.63133 12.340673 -456.55422 0 781400 -456.55434 -456.55434 3.317528 -0.10446856 0.09178644 9.9652663 -456.55434 0 781500 -456.55436 -456.55436 -3.6962527 2.071366 -12.490292 -0.66983192 -456.55436 0 781600 -456.55436 -456.55436 -0.081518499 -0.42633766 0.67576909 -0.49398693 -456.55436 0 781700 -456.55436 -456.55436 -0.11522228 -0.013491779 -0.19069884 -0.14147622 -456.55436 0 781800 -456.55436 -456.55436 2.6955645e-05 -0.00039949489 -0.003643593 0.0041239548 -456.55436 0 781899 -456.55436 -456.55436 -1.2432832e-06 -6.1177365e-06 -1.1432903e-06 3.5311771e-06 -456.55436 0 Loop time of 6.0726 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 = -456.554092588 -456.554357227 -456.554357227 Force two-norm initial, final = 0.333893 8.72171e-09 Force max component initial, final = 0.325018 5.00301e-09 Final line search alpha, max atom move = 1 5.00301e-09 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1698 | 5.1698 | 5.1698 | 0.0 | 85.13 Neigh | 0.32984 | 0.32984 | 0.32984 | 0.0 | 5.43 Comm | 0.17025 | 0.17025 | 0.17025 | 0.0 | 2.80 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0011842 | 0.0011842 | 0.0011842 | 0.0 | 0.02 Other | | 0.4013 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781899 -456.58071 -456.58071 -116.45014 165.64067 -176.57006 -338.42102 -456.58071 0 781900 -456.58073 -456.58073 72.689604 127.54473 28.3894 62.13468 -456.58073 0 782000 -456.58113 -456.58113 -1.7562315 -8.1151668 2.5965151 0.24995741 -456.58113 0 782100 -456.58115 -456.58115 0.71700293 0.87914415 1.2527917 0.019072964 -456.58115 0 782200 -456.58115 -456.58115 0.2159879 -0.14383732 -0.10290993 0.89471095 -456.58115 0 782300 -456.58115 -456.58115 -0.74326065 -0.2539607 0.94137411 -2.9171954 -456.58115 0 782400 -456.58115 -456.58115 0.007958233 0.10158717 -0.046162336 -0.031550132 -456.58115 0 782500 -456.58115 -456.58115 0.0010252008 -0.0029106917 0.0053640707 0.00062222357 -456.58115 0 782600 -456.58115 -456.58115 5.4154988e-05 1.9434131e-05 8.724691e-05 5.5783923e-05 -456.58115 0 782693 -456.58115 -456.58115 -4.7114921e-08 -7.0334089e-08 -2.8690047e-08 -4.2320628e-08 -456.58115 0 Loop time of 7.97165 on 1 procs for 794 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.580707794 -456.58114966 -456.58114966 Force two-norm initial, final = 0.349147 8.2561e-11 Force max component initial, final = 0.276754 5.75072e-11 Final line search alpha, max atom move = 1 5.75072e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7549 | 6.7549 | 6.7549 | 0.0 | 84.74 Neigh | 0.37192 | 0.37192 | 0.37192 | 0.0 | 4.67 Comm | 0.28769 | 0.28769 | 0.28769 | 0.0 | 3.61 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.0015624 | 0.0015624 | 0.0015624 | 0.0 | 0.02 Other | | 0.5552 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782693 -456.62605 -456.62605 -92.093049 470.00558 -306.35714 -439.92759 -456.62605 0 782700 -456.62639 -456.62639 29.37897 39.940466 48.746638 -0.55019507 -456.62639 0 782800 -456.62655 -456.62655 -0.7144162 4.8773618 -1.5420689 -5.4785416 -456.62655 0 782900 -456.62655 -456.62655 -1.2555777 -4.6394171 0.14900563 0.72367829 -456.62655 0 783000 -456.62655 -456.62655 0.17571448 -0.51960092 -0.095254478 1.1419988 -456.62655 0 783100 -456.62655 -456.62655 0.0022805048 0.03858723 -0.031210539 -0.00053517618 -456.62655 0 783200 -456.62655 -456.62655 -0.00035157855 0.0019518612 -0.0011607937 -0.0018458031 -456.62655 0 783300 -456.62655 -456.62655 -5.2329067e-06 -1.1345328e-05 -2.9841279e-06 -1.3692647e-06 -456.62655 0 783400 -456.62655 -456.62655 9.2892593e-08 2.8978357e-07 1.1964397e-07 -1.3074975e-07 -456.62655 0 783494 -456.62655 -456.62655 4.9256493e-08 7.0818034e-09 1.058e-07 3.4887674e-08 -456.62655 0 Loop time of 7.71019 on 1 procs for 801 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 = -456.626046416 -456.626550925 -456.626550925 Force two-norm initial, final = 0.595285 9.36789e-11 Force max component initial, final = 0.384314 8.65149e-11 Final line search alpha, max atom move = 1 8.65149e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6452 | 6.6452 | 6.6452 | 0.0 | 86.19 Neigh | 0.20815 | 0.20815 | 0.20815 | 0.0 | 2.70 Comm | 0.23907 | 0.23907 | 0.23907 | 0.0 | 3.10 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.00 Modify | 0.021978 | 0.021978 | 0.021978 | 0.0 | 0.29 Other | | 0.5955 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783494 -456.68392 -456.68392 -116.00722 643.41329 -428.01239 -563.42257 -456.68392 0 783500 -456.68451 -456.68451 -73.112818 -8.2565396 -29.153979 -181.92793 -456.68451 0 783600 -456.68478 -456.68478 4.8293898 1.6360549 3.7329018 9.1192128 -456.68478 0 783700 -456.68478 -456.68478 0.3938185 0.59481206 0.25292317 0.33372029 -456.68478 0 783800 -456.68478 -456.68478 0.14483829 -0.16676291 1.0014001 -0.40012231 -456.68478 0 783900 -456.68478 -456.68478 0.33443641 0.90643601 -0.18536377 0.282237 -456.68478 0 784000 -456.68478 -456.68478 -0.011697568 0.0010176464 -0.022748086 -0.013362265 -456.68478 0 784100 -456.68478 -456.68478 0.0022528177 0.0057696175 0.0044521099 -0.0034632744 -456.68478 0 784200 -456.68478 -456.68478 0.0085991456 0.0087545287 0.0086174292 0.0084254789 -456.68478 0 784240 -456.68478 -456.68478 0.0073592738 0.0038752746 0.010573651 0.0076288958 -456.68478 0 Loop time of 7.50348 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 = -456.683922053 -456.684780665 -456.684780665 Force two-norm initial, final = 0.797337 1.12029e-05 Force max component initial, final = 0.526077 8.64612e-06 Final line search alpha, max atom move = 1 8.64612e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3543 | 6.3543 | 6.3543 | 0.0 | 84.68 Neigh | 0.30768 | 0.30768 | 0.30768 | 0.0 | 4.10 Comm | 0.19762 | 0.19762 | 0.19762 | 0.0 | 2.63 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.021831 | 0.021831 | 0.021831 | 0.0 | 0.29 Other | | 0.6218 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784240 -456.75007 -456.75007 -163.87015 653.6327 -506.60487 -638.63829 -456.75007 0 784300 -456.75112 -456.75112 7.947488 -8.1058635 41.866348 -9.9180201 -456.75112 0 784400 -456.75119 -456.75119 -3.9857404 2.842226 -6.2605239 -8.5389235 -456.75119 0 784500 -456.75119 -456.75119 0.031420055 -1.623219 1.3699119 0.34756718 -456.75119 0 784600 -456.75119 -456.75119 -0.32562669 0.76747189 -2.8492592 1.1049073 -456.75119 0 784700 -456.75119 -456.75119 0.015928997 0.017537815 -0.00097730259 0.031226477 -456.75119 0 784800 -456.75119 -456.75119 0.014282029 0.033479549 -0.00051772274 0.0098842608 -456.75119 0 784900 -456.75119 -456.75119 0.00031025186 -0.00047623801 0.00075870222 0.00064829138 -456.75119 0 785000 -456.75119 -456.75119 1.4370963e-05 1.7342638e-05 1.8630284e-05 7.1399663e-06 -456.75119 0 785100 -456.75119 -456.75119 2.5530997e-08 3.4948556e-08 9.0752741e-09 3.2569161e-08 -456.75119 0 785112 -456.75119 -456.75119 1.7840907e-08 3.023879e-08 3.0745513e-08 -7.4615825e-09 -456.75119 0 Loop time of 9.12552 on 1 procs for 872 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 = -456.750070782 -456.751186832 -456.751186832 Force two-norm initial, final = 0.872682 3.69875e-11 Force max component initial, final = 0.534395 2.51389e-11 Final line search alpha, max atom move = 1 2.51389e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5138 | 7.5138 | 7.5138 | 0.0 | 82.34 Neigh | 0.50104 | 0.50104 | 0.50104 | 0.0 | 5.49 Comm | 0.27606 | 0.27606 | 0.27606 | 0.0 | 3.03 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.00 Modify | 0.0017416 | 0.0017416 | 0.0017416 | 0.0 | 0.02 Other | | 0.8325 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785112 -456.81606 -456.81606 -99.242822 917.28641 -608.01031 -607.00456 -456.81606 0 785200 -456.81719 -456.81719 -1.7357476 0.51847046 5.5786685 -11.304382 -456.81719 0 785300 -456.81719 -456.81719 -0.29031817 2.4855407 -1.9151015 -1.4413937 -456.81719 0 785400 -456.81719 -456.81719 -0.035754544 -0.05528872 -0.008893549 -0.043081363 -456.81719 0 785500 -456.81719 -456.81719 0.00061558455 -0.001620957 0.0027200231 0.00074768762 -456.81719 0 785600 -456.81719 -456.81719 3.887657e-08 5.0407865e-08 1.5688685e-08 5.053316e-08 -456.81719 0 785700 -456.81719 -456.81719 2.1872579e-08 -1.7286367e-08 -2.1205692e-08 1.0410979e-07 -456.81719 0 785737 -456.81719 -456.81719 -7.1738933e-09 -1.7809392e-09 -1.0136009e-08 -9.6047316e-09 -456.81719 0 Loop time of 6.48449 on 1 procs for 625 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 = -456.816061124 -456.817193211 -456.817193211 Force two-norm initial, final = 1.04165 1.33858e-11 Force max component initial, final = 0.74988 8.28773e-12 Final line search alpha, max atom move = 1 8.28773e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4261 | 5.4261 | 5.4261 | 0.0 | 83.68 Neigh | 0.23602 | 0.23602 | 0.23602 | 0.0 | 3.64 Comm | 0.19535 | 0.19535 | 0.19535 | 0.0 | 3.01 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0018582 | 0.0018582 | 0.0018582 | 0.0 | 0.03 Other | | 0.625 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785737 -456.87024 -456.87024 -135.86445 884.04059 -714.97465 -576.6593 -456.87024 0 785800 -456.87121 -456.87121 -1.4025913 -5.2037238 -3.5830803 4.5790302 -456.87121 0 785900 -456.87123 -456.87123 0.82621529 0.26909535 1.4314574 0.77809309 -456.87123 0 786000 -456.87123 -456.87123 1.4786833 1.7003298 1.6759915 1.0597286 -456.87123 0 786100 -456.87123 -456.87123 0.011127621 -0.011824955 0.003369456 0.041838362 -456.87123 0 786200 -456.87123 -456.87123 0.031719423 0.031789463 0.021519115 0.041849691 -456.87123 0 786300 -456.87123 -456.87123 0.001235724 0.00017110938 0.0021713438 0.0013647189 -456.87123 0 786400 -456.87123 -456.87123 3.721887e-05 4.6329685e-05 3.7005904e-05 2.8321021e-05 -456.87123 0 786500 -456.87123 -456.87123 1.6751324e-07 9.5922387e-08 1.5483955e-07 2.5177777e-07 -456.87123 0 786523 -456.87123 -456.87123 1.1927683e-07 2.0605323e-07 1.5303628e-08 1.3647363e-07 -456.87123 0 Loop time of 8.11516 on 1 procs for 786 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 = -456.870241829 -456.871226914 -456.871226914 Force two-norm initial, final = 1.05277 2.0799e-10 Force max component initial, final = 0.722659 1.68362e-10 Final line search alpha, max atom move = 1 1.68362e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8256 | 6.8256 | 6.8256 | 0.0 | 84.11 Neigh | 0.27695 | 0.27695 | 0.27695 | 0.0 | 3.41 Comm | 0.2674 | 0.2674 | 0.2674 | 0.0 | 3.30 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0016048 | 0.0016048 | 0.0016048 | 0.0 | 0.02 Other | | 0.7434 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 51 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786523 -456.90443 -456.90443 -33.908863 947.58607 -743.96606 -305.3466 -456.90443 0 786600 -456.90497 -456.90497 -4.0427606 20.164446 2.331027 -34.623755 -456.90497 0 786700 -456.90498 -456.90498 -2.4845351 0.27405828 0.28592463 -8.0135881 -456.90498 0 786800 -456.90499 -456.90499 -0.082962312 0.84351613 -0.88322211 -0.20918096 -456.90499 0 786900 -456.90499 -456.90499 -0.43801417 -0.85084861 -0.22019402 -0.24299989 -456.90499 0 787000 -456.90499 -456.90499 0.28518987 -0.11033445 -0.16333744 1.1292415 -456.90499 0 787100 -456.90499 -456.90499 -0.065860701 -0.13534704 -0.11570934 0.053474277 -456.90499 0 787200 -456.90499 -456.90499 -0.12181901 -0.047849319 0.054728633 -0.37233634 -456.90499 0 787300 -456.90499 -456.90499 0.00038148462 -0.0026510945 0.0050892536 -0.0012937052 -456.90499 0 787400 -456.90499 -456.90499 1.0608884e-05 -8.429356e-05 -5.5838206e-05 0.00017195842 -456.90499 0 787500 -456.90499 -456.90499 -1.2612789e-07 -3.5671249e-07 5.3511151e-08 -7.5182322e-08 -456.90499 0 787600 -456.90499 -456.90499 9.408442e-10 1.9142975e-09 1.6367698e-09 -7.2853474e-10 -456.90499 0 787647 -456.90499 -456.90499 -2.4304538e-09 4.2871782e-09 -4.7857714e-09 -6.7927683e-09 -456.90499 0 Loop time of 11.2881 on 1 procs for 1124 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 = -456.904433508 -456.904986096 -456.904986096 Force two-norm initial, final = 1.02007 8.04088e-12 Force max component initial, final = 0.774544 5.55272e-12 Final line search alpha, max atom move = 1 5.55272e-12 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5811 | 9.5811 | 9.5811 | 0.0 | 84.88 Neigh | 0.16336 | 0.16336 | 0.16336 | 0.0 | 1.45 Comm | 0.48698 | 0.48698 | 0.48698 | 0.0 | 4.31 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.018772 | 0.018772 | 0.018772 | 0.0 | 0.17 Other | | 1.037 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787647 -456.90738 -456.90738 57.996324 900.90184 -780.86127 53.948398 -456.90738 0 787700 -456.90764 -456.90764 0.085130615 -0.15772481 0.78919951 -0.37608285 -456.90764 0 787800 -456.90764 -456.90764 0.30213272 0.13294248 0.61144637 0.1620093 -456.90764 0 787900 -456.90764 -456.90764 0.030227814 0.045323906 0.032561696 0.012797839 -456.90764 0 787987 -456.90764 -456.90764 -0.00035700902 -0.00019945834 0.00055309373 -0.0014246625 -456.90764 0 Loop time of 3.39288 on 1 procs for 340 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 = -456.907376977 -456.907635981 -456.907635981 Force two-norm initial, final = 0.975761 1.91337e-06 Force max component initial, final = 0.73637 1.1645e-06 Final line search alpha, max atom move = 1 1.1645e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.925 | 2.925 | 2.925 | 0.0 | 86.21 Neigh | 0.022084 | 0.022084 | 0.022084 | 0.0 | 0.65 Comm | 0.10105 | 0.10105 | 0.10105 | 0.0 | 2.98 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.02 Other | | 0.344 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787987 -456.8693 -456.8693 12.384136 522.1122 -828.04935 343.08955 -456.8693 0 788000 -456.86973 -456.86973 100.63671 31.392104 112.86749 157.65052 -456.86973 0 788100 -456.86979 -456.86979 2.0019047 -4.2350695 4.9017463 5.3390373 -456.86979 0 788200 -456.86979 -456.86979 -2.5334893 -3.0522569 0.036680021 -4.5848911 -456.86979 0 788300 -456.86979 -456.86979 -0.039607354 0.11460368 -0.54061932 0.30719357 -456.86979 0 788400 -456.86979 -456.86979 0.064012211 0.16508918 -0.17320961 0.20015706 -456.86979 0 788500 -456.86979 -456.86979 0.0087637346 0.0054749371 -0.0051583456 0.025974612 -456.86979 0 788600 -456.86979 -456.86979 0.0017621677 0.0023888364 0.00076071803 0.0021369486 -456.86979 0 788640 -456.86979 -456.86979 -8.4941572e-05 -0.00031110185 -7.1866872e-05 0.00012814401 -456.86979 0 Loop time of 6.88242 on 1 procs for 653 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 = -456.869298023 -456.869792626 -456.869792626 Force two-norm initial, final = 0.85426 3.89113e-07 Force max component initial, final = 0.676844 2.54237e-07 Final line search alpha, max atom move = 1 2.54237e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7126 | 5.7126 | 5.7126 | 0.0 | 83.00 Neigh | 0.33536 | 0.33536 | 0.33536 | 0.0 | 4.87 Comm | 0.23792 | 0.23792 | 0.23792 | 0.0 | 3.46 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0013337 | 0.0013337 | 0.0013337 | 0.0 | 0.02 Other | | 0.595 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788640 -456.78551 -456.78551 135.20332 384.33878 -772.43081 793.70198 -456.78551 0 788700 -456.78719 -456.78719 -1.9672844 51.176591 -35.102095 -21.976349 -456.78719 0 788800 -456.78723 -456.78723 -2.9662684 2.5974508 -4.2835694 -7.2126866 -456.78723 0 788900 -456.78723 -456.78723 0.20394362 0.77292786 -0.39323044 0.23213342 -456.78723 0 789000 -456.78723 -456.78723 -0.079771657 0.35866636 -0.39597558 -0.20200575 -456.78723 0 789100 -456.78723 -456.78723 -0.028095153 -0.14519281 0.088742147 -0.027834796 -456.78723 0 789200 -456.78723 -456.78723 -0.0042719325 -0.0064781026 -0.010222616 0.0038849213 -456.78723 0 789300 -456.78723 -456.78723 -0.00032098352 -0.00155421 -0.0004366749 0.0010279344 -456.78723 0 789400 -456.78723 -456.78723 -3.7596171e-06 -1.9105455e-05 -1.9555477e-05 2.7382081e-05 -456.78723 0 789401 -456.78723 -456.78723 -5.6605981e-08 -1.3473737e-06 1.3150821e-06 -1.3752636e-07 -456.78723 0 Loop time of 7.92763 on 1 procs for 761 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 = -456.785509683 -456.787227888 -456.787227888 Force two-norm initial, final = 0.985099 6.102e-09 Force max component initial, final = 0.648773 1.30846e-09 Final line search alpha, max atom move = 1 1.30846e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4835 | 6.4835 | 6.4835 | 0.0 | 81.78 Neigh | 0.426 | 0.426 | 0.426 | 0.0 | 5.37 Comm | 0.23684 | 0.23684 | 0.23684 | 0.0 | 2.99 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.021967 | 0.021967 | 0.021967 | 0.0 | 0.28 Other | | 0.7591 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789401 -456.6551 -456.6551 233.65616 149.95559 -702.02008 1253.033 -456.6551 0 789500 -456.65894 -456.65894 0.99937588 -1.9473361 -2.6900806 7.6355444 -456.65894 0 789600 -456.65897 -456.65897 -0.011244571 -0.5232809 1.7887002 -1.2991531 -456.65897 0 789700 -456.65898 -456.65898 -0.40587936 0.51138078 -1.7641761 0.035157289 -456.65898 0 789800 -456.65898 -456.65898 -0.063299343 0.18280942 -0.19718183 -0.17552562 -456.65898 0 789900 -456.65898 -456.65898 0.074063077 0.053068556 0.11834974 0.05077094 -456.65898 0 790000 -456.65898 -456.65898 0.00084961389 5.5561457e-05 0.0011058084 0.0013874719 -456.65898 0 790100 -456.65898 -456.65898 0.00018190613 0.00028234577 0.00011715015 0.00014622247 -456.65898 0 790200 -456.65898 -456.65898 -1.9416196e-08 -2.4677133e-08 4.098029e-09 -3.7669483e-08 -456.65898 0 790267 -456.65898 -456.65898 -1.7358861e-08 -2.5120995e-08 -1.4598586e-08 -1.2357e-08 -456.65898 0 Loop time of 8.97591 on 1 procs for 866 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 = -456.655101839 -456.658975457 -456.658975457 Force two-norm initial, final = 1.23238 2.62426e-11 Force max component initial, final = 1.02431 2.05377e-11 Final line search alpha, max atom move = 1 2.05377e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2968 | 7.2968 | 7.2968 | 0.0 | 81.29 Neigh | 0.3592 | 0.3592 | 0.3592 | 0.0 | 4.00 Comm | 0.42228 | 0.42228 | 0.42228 | 0.0 | 4.70 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.00 Modify | 0.0017772 | 0.0017772 | 0.0017772 | 0.0 | 0.02 Other | | 0.8955 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4794 ave 4794 max 4794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790267 -456.48415 -456.48415 355.67065 -16.812574 -596.76871 1680.5932 -456.48415 0 790300 -456.49059 -456.49059 -162.04925 -329.92481 -111.60758 -44.615358 -456.49059 0 790400 -456.49115 -456.49115 -9.7432054 -3.3293019 -18.650039 -7.2502757 -456.49115 0 790500 -456.49116 -456.49116 0.39879329 1.2567904 -0.14602751 0.085616996 -456.49116 0 790600 -456.49116 -456.49116 0.030903519 -0.94804314 2.6167479 -1.5759943 -456.49116 0 790700 -456.49116 -456.49116 0.020944604 0.027658515 0.018578745 0.016596552 -456.49116 0 790800 -456.49116 -456.49116 0.0021219947 0.0022861542 0.002884039 0.0011957909 -456.49116 0 790900 -456.49116 -456.49116 3.2844397e-05 4.9075857e-05 5.915755e-05 -9.7002146e-06 -456.49116 0 791000 -456.49116 -456.49116 -1.4597795e-06 -1.4893506e-06 -1.5198185e-06 -1.3701694e-06 -456.49116 0 791100 -456.49116 -456.49116 -2.1013514e-08 -1.1022789e-08 -1.5400838e-08 -3.6616914e-08 -456.49116 0 791106 -456.49116 -456.49116 -7.8157738e-09 -7.5627882e-09 -1.4878903e-08 -1.0056305e-09 -456.49116 0 Loop time of 8.70207 on 1 procs for 839 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 = -456.484154149 -456.491158528 -456.491158528 Force two-norm initial, final = 1.53126 1.55934e-11 Force max component initial, final = 1.37401 1.21699e-11 Final line search alpha, max atom move = 1 1.21699e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9364 | 6.9364 | 6.9364 | 0.0 | 79.71 Neigh | 0.53018 | 0.53018 | 0.53018 | 0.0 | 6.09 Comm | 0.31982 | 0.31982 | 0.31982 | 0.0 | 3.68 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.00 Modify | 0.0016749 | 0.0016749 | 0.0016749 | 0.0 | 0.02 Other | | 0.9136 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791106 -456.28644 -456.28644 483.30439 -180.83231 -383.16506 2013.9105 -456.28644 0 791200 -456.29563 -456.29563 0.12224809 14.346039 -13.628331 -0.35096432 -456.29563 0 791300 -456.29572 -456.29572 -0.82143937 1.432593 -3.7320963 -0.16481476 -456.29572 0 791400 -456.29573 -456.29573 0.74074792 2.6950163 3.3627666 -3.8355392 -456.29573 0 791500 -456.29573 -456.29573 -0.38362477 -0.57522581 -0.3114076 -0.2642409 -456.29573 0 791573 -456.29573 -456.29573 0.0023529096 0.0031186106 0.0013713537 0.0025687646 -456.29573 0 Loop time of 5.11264 on 1 procs for 467 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 = -456.286442755 -456.295728141 -456.295728141 Force two-norm initial, final = 1.77227 5.09344e-06 Force max component initial, final = 1.64695 2.55162e-06 Final line search alpha, max atom move = 1 2.55162e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1334 | 4.1334 | 4.1334 | 0.0 | 80.85 Neigh | 0.37377 | 0.37377 | 0.37377 | 0.0 | 7.31 Comm | 0.25749 | 0.25749 | 0.25749 | 0.0 | 5.04 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.021361 | 0.021361 | 0.021361 | 0.0 | 0.42 Other | | 0.3264 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791573 -456.07465 -456.07465 520.61623 -298.49444 -409.99489 2270.338 -456.07465 0 791600 -456.0847 -456.0847 200.90913 156.53673 360.00943 86.181231 -456.0847 0 791700 -456.08546 -456.08546 3.0619068 10.238557 2.4241486 -3.476985 -456.08546 0 791800 -456.08548 -456.08548 1.027584 3.8563164 -2.4817227 1.7081584 -456.08548 0 791900 -456.08548 -456.08548 1.6524731 1.9775598 1.419359 1.5605004 -456.08548 0 792000 -456.08548 -456.08548 -0.45966277 -0.23502981 -0.65451189 -0.48944661 -456.08548 0 792100 -456.08548 -456.08548 0.017426039 0.023704348 0.017282451 0.011291318 -456.08548 0 792149 -456.08548 -456.08548 0.00050146949 -0.0029138145 0.0016458085 0.0027724145 -456.08548 0 Loop time of 6.17832 on 1 procs for 576 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 = -456.074652726 -456.085479569 -456.085479569 Force two-norm initial, final = 1.99683 3.58215e-06 Force max component initial, final = 1.8573 2.38488e-06 Final line search alpha, max atom move = 1 2.38488e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0707 | 5.0707 | 5.0707 | 0.0 | 82.07 Neigh | 0.43957 | 0.43957 | 0.43957 | 0.0 | 7.11 Comm | 0.19613 | 0.19613 | 0.19613 | 0.0 | 3.17 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.02187 | 0.02187 | 0.02187 | 0.0 | 0.35 Other | | 0.4498 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792149 -455.85948 -455.85948 598.58807 -429.113 -217.27096 2442.1482 -455.85948 0 792200 -455.8709 -455.8709 -45.329276 -66.013876 11.008295 -80.982246 -455.8709 0 792300 -455.87125 -455.87125 0.61267601 -1.4341421 -2.8933156 6.1654858 -455.87125 0 792400 -455.87125 -455.87125 1.4033827 0.47260017 1.7373936 2.0001544 -455.87125 0 792500 -455.87125 -455.87125 0.075791021 -0.12260076 0.21806978 0.13190404 -455.87125 0 792600 -455.87125 -455.87125 -0.034573568 0.12762173 -0.089176955 -0.14216548 -455.87125 0 792700 -455.87125 -455.87125 -0.012836211 -0.082432625 -0.17464124 0.21856523 -455.87125 0 792752 -455.87125 -455.87125 0.0015493642 -0.020687324 -0.012770889 0.038106306 -455.87125 0 Loop time of 6.43048 on 1 procs for 603 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 = -455.859482324 -455.871253574 -455.871253574 Force two-norm initial, final = 2.13152 3.70991e-05 Force max component initial, final = 1.9985 3.11781e-05 Final line search alpha, max atom move = 1 3.11781e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3532 | 5.3532 | 5.3532 | 0.0 | 83.25 Neigh | 0.41609 | 0.41609 | 0.41609 | 0.0 | 6.47 Comm | 0.136 | 0.136 | 0.136 | 0.0 | 2.11 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 0.02 Other | | 0.5238 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25065 ave 25065 max 25065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25065 Ave neighs/atom = 216.078 Neighbor list builds = 81 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792752 -455.65175 -455.65175 558.2921 -583.4482 -93.604572 2351.9291 -455.65175 0 792800 -455.66257 -455.66257 -6.3636622 -91.250729 -19.276064 91.435806 -455.66257 0 792900 -455.66296 -455.66296 17.132723 13.675081 -2.3312175 40.054304 -455.66296 0 793000 -455.66297 -455.66297 8.7290882 8.0919501 16.439355 1.6559597 -455.66297 0 793100 -455.66297 -455.66297 2.6929301 1.3725142 4.4930625 2.2132136 -455.66297 0 793200 -455.66297 -455.66297 -0.15320873 -0.44420628 0.10031592 -0.11573584 -455.66297 0 793300 -455.66297 -455.66297 -0.0028184201 -0.010260625 0.013214669 -0.011409304 -455.66297 0 793400 -455.66297 -455.66297 -0.00041050109 -0.0021479367 0.0017557232 -0.00083928974 -455.66297 0 793500 -455.66297 -455.66297 -1.0844642e-07 -3.2636163e-05 -3.7358759e-07 3.2684411e-05 -455.66297 0 793509 -455.66297 -455.66297 -9.9361374e-06 -8.3844815e-06 -1.833838e-05 -3.0855509e-06 -455.66297 0 Loop time of 8.02254 on 1 procs for 757 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 = -455.651748943 -455.662974362 -455.662974362 Force two-norm initial, final = 2.07754 1.95801e-08 Force max component initial, final = 1.9254 1.50173e-08 Final line search alpha, max atom move = 1 1.50173e-08 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4249 | 6.4249 | 6.4249 | 0.0 | 80.09 Neigh | 0.53353 | 0.53353 | 0.53353 | 0.0 | 6.65 Comm | 0.32238 | 0.32238 | 0.32238 | 0.0 | 4.02 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.001574 | 0.001574 | 0.001574 | 0.0 | 0.02 Other | | 0.7399 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793509 -455.64676 -455.64676 2.5200855 -12.395043 -82.764947 102.72025 -455.64676 0 793600 -455.64681 -455.64681 0.73491904 2.1827873 0.92556543 -0.90359557 -455.64681 0 793700 -455.64681 -455.64681 0.44164642 0.75289946 1.5470969 -0.97505709 -455.64681 0 793800 -455.64681 -455.64681 0.18368809 0.20315292 0.31953483 0.028376529 -455.64681 0 793900 -455.64681 -455.64681 0.14747564 0.020719246 0.10015994 0.32154775 -455.64681 0 794000 -455.64681 -455.64681 -0.00099718951 -0.0027659885 0.0010662323 -0.0012918124 -455.64681 0 794100 -455.64681 -455.64681 -0.00027296874 -0.00024305226 -0.00032276863 -0.00025308533 -455.64681 0 794200 -455.64681 -455.64681 -1.7730358e-07 -7.1487979e-08 -4.9309444e-07 3.2671679e-08 -455.64681 0 794237 -455.64681 -455.64681 -1.9620085e-06 -1.108385e-06 -2.7906732e-06 -1.9869673e-06 -455.64681 0 Loop time of 7.31865 on 1 procs for 728 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.646759687 -455.646810631 -455.646810631 Force two-norm initial, final = 0.117332 3.26976e-09 Force max component initial, final = 0.0841259 2.28557e-09 Final line search alpha, max atom move = 1 2.28557e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3831 | 6.3831 | 6.3831 | 0.0 | 87.22 Neigh | 0.14992 | 0.14992 | 0.14992 | 0.0 | 2.05 Comm | 0.16436 | 0.16436 | 0.16436 | 0.0 | 2.25 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0014799 | 0.0014799 | 0.0014799 | 0.0 | 0.02 Other | | 0.6195 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794237 -455.44093 -455.44093 502.69273 -593.06121 -147.57739 2248.7168 -455.44093 0 794300 -455.45062 -455.45062 4.955444 -32.272275 25.789357 21.34925 -455.45062 0 794400 -455.4508 -455.4508 -1.1401472 -3.3491343 -2.4690961 2.397789 -455.4508 0 794500 -455.4508 -455.4508 0.16828258 0.54554421 -2.4310344 2.3903379 -455.4508 0 794600 -455.4508 -455.4508 0.27428357 0.60740215 -0.29837387 0.51382242 -455.4508 0 794700 -455.4508 -455.4508 0.31905849 0.34886706 0.30298421 0.3053242 -455.4508 0 794785 -455.4508 -455.4508 -0.0065560532 -0.090017213 0.031834969 0.038514084 -455.4508 0 Loop time of 5.85261 on 1 procs for 548 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 = -455.440931221 -455.450801827 -455.450801827 Force two-norm initial, final = 1.99373 8.87085e-05 Force max component initial, final = 1.84167 7.3765e-05 Final line search alpha, max atom move = 1 7.3765e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5744 | 4.5744 | 4.5744 | 0.0 | 78.16 Neigh | 0.4259 | 0.4259 | 0.4259 | 0.0 | 7.28 Comm | 0.24461 | 0.24461 | 0.24461 | 0.0 | 4.18 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.021586 | 0.021586 | 0.021586 | 0.0 | 0.37 Other | | 0.5859 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 89 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794785 -455.26908 -455.26908 610.40112 -346.1829 -83.16293 2260.5492 -455.26908 0 794800 -455.27684 -455.27684 35.370371 43.942345 25.645948 36.522821 -455.27684 0 794900 -455.27851 -455.27851 -82.311671 -24.575537 -66.014982 -156.34449 -455.27851 0 795000 -455.27865 -455.27865 2.5190603 13.855061 1.3271038 -7.6249837 -455.27865 0 795100 -455.27865 -455.27865 0.7373885 -2.2135535 2.2727536 2.1529654 -455.27865 0 795200 -455.27865 -455.27865 0.22690729 0.46086811 0.25455552 -0.03470175 -455.27865 0 795300 -455.27865 -455.27865 -0.002045403 -0.0017343415 -0.0066795673 0.0022776999 -455.27865 0 795400 -455.27865 -455.27865 -6.9342659e-06 -0.00025065406 0.0001933821 3.6469164e-05 -455.27865 0 795439 -455.27865 -455.27865 -5.6494166e-06 -3.2713466e-05 -6.6464482e-06 2.2411664e-05 -455.27865 0 Loop time of 7.09686 on 1 procs for 654 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 = -455.269077555 -455.278653006 -455.278653006 Force two-norm initial, final = 1.94986 3.93493e-08 Force max component initial, final = 1.85207 2.68207e-08 Final line search alpha, max atom move = 1 2.68207e-08 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7087 | 5.7087 | 5.7087 | 0.0 | 80.44 Neigh | 0.5359 | 0.5359 | 0.5359 | 0.0 | 7.55 Comm | 0.35464 | 0.35464 | 0.35464 | 0.0 | 5.00 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0012984 | 0.0012984 | 0.0012984 | 0.0 | 0.02 Other | | 0.4961 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 125 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795439 -455.12719 -455.12719 388.86509 -527.80224 -69.458258 1763.8558 -455.12719 0 795500 -455.13326 -455.13326 -2.0929713 -16.022975 41.083048 -31.338987 -455.13326 0 795600 -455.13341 -455.13341 -1.0826062 -0.2202295 0.05000071 -3.0775897 -455.13341 0 795700 -455.13342 -455.13342 -1.2467357 -0.5927827 2.9767467 -6.124171 -455.13342 0 795800 -455.13342 -455.13342 -0.023159219 0.018167869 -0.19227905 0.10463352 -455.13342 0 795900 -455.13342 -455.13342 0.009406841 0.00099265628 0.015198608 0.012029259 -455.13342 0 795920 -455.13342 -455.13342 0.00010251915 -0.0011184141 -0.00080824795 0.0022342195 -455.13342 0 Loop time of 5.20856 on 1 procs for 481 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 = -455.12718931 -455.133415467 -455.133415467 Force two-norm initial, final = 1.57364 4.24375e-06 Force max component initial, final = 1.44594 1.83134e-06 Final line search alpha, max atom move = 1 1.83134e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.208 | 4.208 | 4.208 | 0.0 | 80.79 Neigh | 0.49803 | 0.49803 | 0.49803 | 0.0 | 9.56 Comm | 0.14574 | 0.14574 | 0.14574 | 0.0 | 2.80 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.02 Other | | 0.3556 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795920 -455.01073 -455.01073 265.52577 -484.64419 -100.42385 1381.6454 -455.01073 0 796000 -455.01441 -455.01441 -31.284894 -32.297555 -25.192699 -36.364427 -455.01441 0 796100 -455.01443 -455.01443 0.0017218937 -0.67981132 -0.63627882 1.3212558 -455.01443 0 796200 -455.01443 -455.01443 1.678225 -0.20555409 0.92497533 4.3152539 -455.01443 0 796300 -455.01443 -455.01443 0.1179975 0.29334995 0.24265533 -0.18201278 -455.01443 0 796400 -455.01443 -455.01443 0.0011742562 0.0175874 -0.0052385513 -0.0088260798 -455.01443 0 796500 -455.01443 -455.01443 -0.0014921878 -0.0011750804 -0.0012513666 -0.0020501165 -455.01443 0 796600 -455.01443 -455.01443 -5.7658889e-06 4.18629e-05 -0.00011946688 6.0306311e-05 -455.01443 0 796700 -455.01443 -455.01443 3.275501e-07 4.4020683e-07 1.8034962e-07 3.6209384e-07 -455.01443 0 796713 -455.01443 -455.01443 2.4899324e-07 3.2696626e-07 2.4038576e-07 1.7962769e-07 -455.01443 0 Loop time of 8.08226 on 1 procs for 793 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 = -455.010733269 -455.014431155 -455.014431155 Force two-norm initial, final = 1.25519 3.65959e-10 Force max component initial, final = 1.133 2.68215e-10 Final line search alpha, max atom move = 1 2.68215e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7442 | 6.7442 | 6.7442 | 0.0 | 83.44 Neigh | 0.37002 | 0.37002 | 0.37002 | 0.0 | 4.58 Comm | 0.2198 | 0.2198 | 0.2198 | 0.0 | 2.72 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0015867 | 0.0015867 | 0.0015867 | 0.0 | 0.02 Other | | 0.7464 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24975 Ave neighs/atom = 215.302 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796713 -454.92024 -454.92024 205.42839 -380.76958 -73.017727 1070.0725 -454.92024 0 796800 -454.92243 -454.92243 -28.754955 -46.434338 -22.104391 -17.726136 -454.92243 0 796900 -454.92245 -454.92245 -10.482501 -8.8278721 -4.3237279 -18.295903 -454.92245 0 797000 -454.92245 -454.92245 0.16943857 0.019127882 0.29736636 0.19182145 -454.92245 0 797100 -454.92245 -454.92245 -0.042702053 -0.025627826 -0.0749394 -0.027538934 -454.92245 0 797200 -454.92245 -454.92245 -1.1514535e-05 -2.4987209e-05 3.699628e-06 -1.3256024e-05 -454.92245 0 797292 -454.92245 -454.92245 -3.2523124e-06 -3.817379e-06 -1.0843857e-05 4.9042985e-06 -454.92245 0 Loop time of 6.06738 on 1 procs for 579 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 = -454.920236955 -454.922448057 -454.922448057 Force two-norm initial, final = 0.973107 1.03382e-08 Force max component initial, final = 0.87768 8.89531e-09 Final line search alpha, max atom move = 1 8.89531e-09 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8381 | 4.8381 | 4.8381 | 0.0 | 79.74 Neigh | 0.38878 | 0.38878 | 0.38878 | 0.0 | 6.41 Comm | 0.21704 | 0.21704 | 0.21704 | 0.0 | 3.58 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0014901 | 0.0014901 | 0.0014901 | 0.0 | 0.02 Other | | 0.6218 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797292 -454.8578 -454.8578 141.81513 -263.80509 -50.10145 739.35194 -454.8578 0 797300 -454.85865 -454.85865 -175.32012 -79.702388 -316.69116 -129.56681 -454.85865 0 797400 -454.85886 -454.85886 2.6321572 -4.7752195 10.456638 2.2150532 -454.85886 0 797500 -454.85887 -454.85887 -1.6921219 -0.44577144 -5.2638024 0.63320829 -454.85887 0 797600 -454.85887 -454.85887 0.0079343699 0.047121663 0.022284235 -0.045602788 -454.85887 0 797700 -454.85887 -454.85887 -0.019034502 0.011196652 -0.053725972 -0.014574185 -454.85887 0 797800 -454.85887 -454.85887 -5.2806622e-06 -3.5787869e-05 3.1053941e-05 -1.1108059e-05 -454.85887 0 797900 -454.85887 -454.85887 -3.5495337e-06 -2.0778023e-06 -4.0357215e-06 -4.5350774e-06 -454.85887 0 798000 -454.85887 -454.85887 -8.9223154e-10 -4.4500443e-09 -4.6693161e-10 2.2402812e-09 -454.85887 0 798042 -454.85887 -454.85887 3.651992e-09 1.1769339e-08 6.6597158e-09 -7.4730788e-09 -454.85887 0 Loop time of 7.78291 on 1 procs for 750 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 = -454.857804435 -454.85886676 -454.85886676 Force two-norm initial, final = 0.6726 1.29562e-11 Force max component initial, final = 0.606519 9.65659e-12 Final line search alpha, max atom move = 1 9.65659e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5153 | 6.5153 | 6.5153 | 0.0 | 83.71 Neigh | 0.27918 | 0.27918 | 0.27918 | 0.0 | 3.59 Comm | 0.27384 | 0.27384 | 0.27384 | 0.0 | 3.52 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.021987 | 0.021987 | 0.021987 | 0.0 | 0.28 Other | | 0.6923 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798042 -454.8242 -454.8242 76.362197 -139.07346 -30.193269 398.35331 -454.8242 0 798100 -454.82452 -454.82452 3.1159528 2.215108 3.4873247 3.6454257 -454.82452 0 798200 -454.82452 -454.82452 0.24476844 0.24907433 1.0572248 -0.57199377 -454.82452 0 798300 -454.82452 -454.82452 0.9225614 1.3644604 -0.060402524 1.4636263 -454.82452 0 798400 -454.82452 -454.82452 -0.13819799 -0.12564105 -0.08913861 -0.19981431 -454.82452 0 798500 -454.82452 -454.82452 -0.0011950692 9.5948093e-05 -0.003010283 -0.0006708728 -454.82452 0 798600 -454.82452 -454.82452 6.3503312e-07 1.5816406e-06 1.2334697e-06 -9.1001097e-07 -454.82452 0 798700 -454.82452 -454.82452 1.4413295e-08 -4.0260771e-10 4.9257109e-08 -5.6146152e-09 -454.82452 0 798708 -454.82452 -454.82452 2.3405844e-08 2.7159965e-08 4.0529556e-08 2.5280118e-09 -454.82452 0 Loop time of 6.72347 on 1 procs for 666 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 = -454.824201238 -454.824522237 -454.824522237 Force two-norm initial, final = 0.362279 5.0779e-11 Force max component initial, final = 0.326822 3.32534e-11 Final line search alpha, max atom move = 1 3.32534e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5105 | 5.5105 | 5.5105 | 0.0 | 81.96 Neigh | 0.14758 | 0.14758 | 0.14758 | 0.0 | 2.19 Comm | 0.26925 | 0.26925 | 0.26925 | 0.0 | 4.00 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.00 Modify | 0.0013177 | 0.0013177 | 0.0013177 | 0.0 | 0.02 Other | | 0.7945 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24958 ave 24958 max 24958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24958 Ave neighs/atom = 215.155 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798708 -454.81979 -454.81979 10.435485 -11.20587 -11.941439 54.453764 -454.81979 0 798800 -454.81982 -454.81982 0.48422173 -2.5495506 0.89055286 3.111663 -454.81982 0 798900 -454.81982 -454.81982 0.064768887 -0.24599896 0.031940796 0.40836483 -454.81982 0 799000 -454.81982 -454.81982 0.0071553674 0.025652354 0.0054271801 -0.0096134315 -454.81982 0 799100 -454.81982 -454.81982 0.0029307316 0.0027972509 0.0029612314 0.0030337125 -454.81982 0 799160 -454.81982 -454.81982 4.2389988e-06 -2.5300964e-05 3.5981125e-05 2.0368362e-06 -454.81982 0 Loop time of 4.4859 on 1 procs for 452 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 = -454.819794706 -454.819817468 -454.819817468 Force two-norm initial, final = 0.0542591 4.02495e-08 Force max component initial, final = 0.0446784 2.95222e-08 Final line search alpha, max atom move = 1 2.95222e-08 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7814 | 3.7814 | 3.7814 | 0.0 | 84.30 Neigh | 0.043349 | 0.043349 | 0.043349 | 0.0 | 0.97 Comm | 0.12586 | 0.12586 | 0.12586 | 0.0 | 2.81 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.02 Other | | 0.5342 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24958 ave 24958 max 24958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24958 Ave neighs/atom = 215.155 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799160 -454.84462 -454.84462 -54.785629 115.63046 5.9194927 -285.90684 -454.84462 0 799200 -454.84478 -454.84478 -4.6402967 -10.577083 -1.6973097 -1.6464977 -454.84478 0 799300 -454.84479 -454.84479 1.888986 1.2609545 2.8440251 1.5619784 -454.84479 0 799400 -454.84479 -454.84479 -0.026938655 1.0857087 0.24404152 -1.4105662 -454.84479 0 799500 -454.84479 -454.84479 -0.097782017 -0.43678286 0.16581766 -0.022380848 -454.84479 0 799600 -454.84479 -454.84479 -0.034604442 -0.034652212 -0.032348107 -0.036813006 -454.84479 0 799652 -454.84479 -454.84479 -0.0016223688 0.018163981 -0.028364747 0.0053336589 -454.84479 0 Loop time of 5.07361 on 1 procs for 492 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 = -454.84461705 -454.844793535 -454.844793535 Force two-norm initial, final = 0.264296 2.96112e-05 Force max component initial, final = 0.234584 2.32723e-05 Final line search alpha, max atom move = 1 2.32723e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2505 | 4.2505 | 4.2505 | 0.0 | 83.78 Neigh | 0.1615 | 0.1615 | 0.1615 | 0.0 | 3.18 Comm | 0.20559 | 0.20559 | 0.20559 | 0.0 | 4.05 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.02 Other | | 0.4549 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799652 -454.89837 -454.89837 -118.19183 237.4993 24.593117 -616.6679 -454.89837 0 799700 -454.89909 -454.89909 45.064028 50.635625 5.8802185 78.676241 -454.89909 0 799800 -454.89914 -454.89914 -0.74255525 0.98292261 -2.190137 -1.0204513 -454.89914 0 799900 -454.89914 -454.89914 -0.22836306 0.27429328 0.33844337 -1.2978258 -454.89914 0 800000 -454.89914 -454.89914 -0.1064403 -0.35864964 -0.13182682 0.17115556 -454.89914 0 800100 -454.89914 -454.89914 0.045278906 0.33018761 -0.27178656 0.077435673 -454.89914 0 800200 -454.89914 -454.89914 0.010232948 0.0054770527 0.005666723 0.019555069 -454.89914 0 800206 -454.89914 -454.89914 0.0038952972 0.010269915 0.02675013 -0.025334153 -454.89914 0 Loop time of 5.91693 on 1 procs for 554 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 = -454.898370873 -454.899138553 -454.899138553 Force two-norm initial, final = 0.565113 3.1858e-05 Force max component initial, final = 0.505947 2.19457e-05 Final line search alpha, max atom move = 1 2.19457e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0003 | 5.0003 | 5.0003 | 0.0 | 84.51 Neigh | 0.40256 | 0.40256 | 0.40256 | 0.0 | 6.80 Comm | 0.16668 | 0.16668 | 0.16668 | 0.0 | 2.82 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.02 Other | | 0.3461 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800206 -454.98038 -454.98038 -178.62032 350.36775 45.44517 -931.67388 -454.98038 0 800300 -454.98209 -454.98209 -14.605566 -29.537058 1.9315415 -16.211181 -454.98209 0 800400 -454.98213 -454.98213 -0.17976484 -0.5131377 1.0503853 -1.0765421 -454.98213 0 800500 -454.98214 -454.98214 0.77567344 0.83386312 -0.031352387 1.5245096 -454.98214 0 800600 -454.98214 -454.98214 -0.0049304812 -0.085053304 0.064293939 0.0059679216 -454.98214 0 800700 -454.98214 -454.98214 -0.00037681356 -0.00043120797 -0.00040542655 -0.00029380616 -454.98214 0 800707 -454.98214 -454.98214 0.00038764035 0.00075935328 0.00021800869 0.00018555907 -454.98214 0 Loop time of 5.47183 on 1 procs for 501 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 = -454.980378087 -454.982135793 -454.982135793 Force two-norm initial, final = 0.851404 6.74503e-07 Force max component initial, final = 0.76432 6.22801e-07 Final line search alpha, max atom move = 1 6.22801e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1734 | 4.1734 | 4.1734 | 0.0 | 76.27 Neigh | 0.43103 | 0.43103 | 0.43103 | 0.0 | 7.88 Comm | 0.16894 | 0.16894 | 0.16894 | 0.0 | 3.09 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.021747 | 0.021747 | 0.021747 | 0.0 | 0.40 Other | | 0.6765 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800707 -455.09012 -455.09012 -363.00362 345.76763 63.161847 -1497.9403 -455.09012 0 800800 -455.09415 -455.09415 -4.5351948 -19.119449 35.968347 -30.454483 -455.09415 0 800900 -455.09423 -455.09423 7.2902702 12.696543 0.69753245 8.4767352 -455.09423 0 801000 -455.09424 -455.09424 7.8520628 18.828748 -4.044294 8.7717344 -455.09424 0 801100 -455.09425 -455.09425 0.14257534 -0.79785961 1.1400428 0.085542855 -455.09425 0 801200 -455.09425 -455.09425 0.058578467 0.16594628 -0.083219413 0.093008536 -455.09425 0 801226 -455.09425 -455.09425 -0.0089999385 0.007524029 -0.053366814 0.01884297 -455.09425 0 Loop time of 5.89427 on 1 procs for 519 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 = -455.090124135 -455.094246366 -455.094246366 Force two-norm initial, final = 1.30434 8.13534e-05 Force max component initial, final = 1.22869 4.37612e-05 Final line search alpha, max atom move = 1 4.37612e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.402 | 4.402 | 4.402 | 0.0 | 74.68 Neigh | 0.82909 | 0.82909 | 0.82909 | 0.0 | 14.07 Comm | 0.20999 | 0.20999 | 0.20999 | 0.0 | 3.56 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.021467 | 0.021467 | 0.021467 | 0.0 | 0.36 Other | | 0.4316 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 140 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801226 -455.23103 -455.23103 -427.67255 419.77457 91.460633 -1794.2528 -455.23103 0 801300 -455.23671 -455.23671 9.1516628 -32.585905 133.48258 -73.44169 -455.23671 0 801400 -455.23685 -455.23685 -6.8751068 -2.2518798 -4.0265113 -14.346929 -455.23685 0 801500 -455.23686 -455.23686 -1.9100411 -1.622514 -3.0227274 -1.0848818 -455.23686 0 801600 -455.23686 -455.23686 1.0255891 1.2760065 1.4414515 0.35930922 -455.23686 0 801700 -455.23686 -455.23686 0.013540773 0.0057938942 0.018665735 0.01616269 -455.23686 0 801800 -455.23686 -455.23686 -0.0016738322 -0.0017269415 -0.0018757292 -0.001418826 -455.23686 0 801900 -455.23686 -455.23686 9.7104838e-05 0.00015453955 0.00010105314 3.5721823e-05 -455.23686 0 802000 -455.23686 -455.23686 2.2618863e-06 2.6050852e-06 2.5999819e-06 1.5805919e-06 -455.23686 0 802100 -455.23686 -455.23686 -4.519435e-10 -2.0827213e-08 -1.2020784e-08 3.1492166e-08 -455.23686 0 802108 -455.23686 -455.23686 1.5556087e-08 5.8193834e-08 1.3467251e-08 -2.4992823e-08 -455.23686 0 Loop time of 9.27679 on 1 procs for 882 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 = -455.231034988 -455.236856914 -455.236856914 Force two-norm initial, final = 1.56531 5.34809e-11 Force max component initial, final = 1.47126 4.7695e-11 Final line search alpha, max atom move = 1 4.7695e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8264 | 7.8264 | 7.8264 | 0.0 | 84.37 Neigh | 0.43561 | 0.43561 | 0.43561 | 0.0 | 4.70 Comm | 0.23438 | 0.23438 | 0.23438 | 0.0 | 2.53 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.00 Modify | 0.0017526 | 0.0017526 | 0.0017526 | 0.0 | 0.02 Other | | 0.7784 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 95 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802108 -455.40039 -455.40039 -423.78412 412.1568 125.66721 -1809.1764 -455.40039 0 802200 -455.40709 -455.40709 -26.382227 13.947663 -17.593318 -75.501026 -455.40709 0 802300 -455.40717 -455.40717 -1.2573948 -2.417646 -1.2564076 -0.098130805 -455.40717 0 802400 -455.40717 -455.40717 -0.44920358 -2.5875241 1.2920418 -0.052128444 -455.40717 0 802500 -455.40717 -455.40717 -0.032489948 -0.51198372 -1.1464972 1.561011 -455.40717 0 802600 -455.40717 -455.40717 0.061806497 0.094115829 0.040543106 0.050760557 -455.40717 0 802601 -455.40717 -455.40717 -0.028811197 -0.032138325 -0.048252998 -0.006042267 -455.40717 0 Loop time of 5.46455 on 1 procs for 493 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 = -455.40038665 -455.40716819 -455.40716819 Force two-norm initial, final = 1.59252 7.63345e-05 Force max component initial, final = 1.48294 3.9541e-05 Final line search alpha, max atom move = 1 3.9541e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3346 | 4.3346 | 4.3346 | 0.0 | 79.32 Neigh | 0.56656 | 0.56656 | 0.56656 | 0.0 | 10.37 Comm | 0.25346 | 0.25346 | 0.25346 | 0.0 | 4.64 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.01 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.02 Other | | 0.3086 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 106 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802601 -455.59224 -455.59224 -469.98223 416.81274 168.38765 -1995.1471 -455.59224 0 802700 -455.60067 -455.60067 -61.335275 -21.176283 -107.24135 -55.588188 -455.60067 0 802800 -455.60071 -455.60071 -3.2806791 -6.8623617 -2.1687298 -0.81094573 -455.60071 0 802900 -455.60071 -455.60071 2.1533396 1.6067848 2.0956233 2.7576106 -455.60071 0 803000 -455.60071 -455.60071 -0.044539238 0.89575522 -3.9547184 2.9253455 -455.60071 0 803100 -455.60071 -455.60071 0.049603811 0.43427668 -0.44229703 0.15683178 -455.60071 0 803180 -455.60071 -455.60071 0.015597746 0.17710201 -0.022114917 -0.10819385 -455.60071 0 Loop time of 6.08846 on 1 procs for 579 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 = -455.592240959 -455.600710915 -455.600710915 Force two-norm initial, final = 1.7526 0.000174614 Force max component initial, final = 1.63485 0.000145047 Final line search alpha, max atom move = 1 0.000145047 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0489 | 5.0489 | 5.0489 | 0.0 | 82.92 Neigh | 0.30116 | 0.30116 | 0.30116 | 0.0 | 4.95 Comm | 0.17418 | 0.17418 | 0.17418 | 0.0 | 2.86 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.02 Other | | 0.5629 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803180 -455.80003 -455.80003 -464.96345 534.61411 174.18271 -2103.6872 -455.80003 0 803200 -455.80838 -455.80838 97.782547 -393.78811 336.49057 350.64518 -455.80838 0 803300 -455.80976 -455.80976 2.437389 1.1718925 4.8293634 1.3109113 -455.80976 0 803400 -455.80976 -455.80976 1.7649642 4.9416549 -0.55364387 0.90688157 -455.80976 0 803500 -455.80977 -455.80977 -2.5981014 -2.7757744 -4.223533 -0.79499666 -455.80977 0 803600 -455.80977 -455.80977 -0.64428964 -0.53268864 -0.84812275 -0.55205753 -455.80977 0 803700 -455.80977 -455.80977 -0.10758004 -0.20682558 0.023564282 -0.13947882 -455.80977 0 803800 -455.80977 -455.80977 -0.19296558 -0.20335861 -0.19960746 -0.17593068 -455.80977 0 803900 -455.80977 -455.80977 0.021624058 0.01801292 0.026610312 0.020248941 -455.80977 0 804000 -455.80977 -455.80977 1.6669939e-05 4.5080595e-05 3.6621966e-06 1.2670269e-06 -455.80977 0 804100 -455.80977 -455.80977 -9.9921023e-08 -7.0064225e-08 1.3422889e-07 -3.6392774e-07 -455.80977 0 804158 -455.80977 -455.80977 -1.4225127e-09 -8.1052122e-09 -2.5865856e-09 6.4242596e-09 -455.80977 0 Loop time of 10.111 on 1 procs for 978 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 = -455.800031888 -455.809765946 -455.809765946 Force two-norm initial, final = 1.86572 1.72492e-11 Force max component initial, final = 1.72319 6.63551e-12 Final line search alpha, max atom move = 1 6.63551e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2628 | 8.2628 | 8.2628 | 0.0 | 81.72 Neigh | 0.44211 | 0.44211 | 0.44211 | 0.0 | 4.37 Comm | 0.3394 | 0.3394 | 0.3394 | 0.0 | 3.36 Output | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.00 Modify | 0.0019472 | 0.0019472 | 0.0019472 | 0.0 | 0.02 Other | | 1.064 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804158 -456.01689 -456.01689 -477.26503 481.82694 232.79931 -2146.4213 -456.01689 0 804200 -456.02676 -456.02676 120.01246 -67.967252 321.10954 106.8951 -456.02676 0 804300 -456.02733 -456.02733 -14.279628 -48.787702 1.3038295 4.6449894 -456.02733 0 804400 -456.02734 -456.02734 -0.076550371 0.55195825 -1.3520729 0.57046354 -456.02734 0 804500 -456.02734 -456.02734 0.055920197 0.063378551 0.0082845368 0.096097504 -456.02734 0 804600 -456.02734 -456.02734 0.0043185406 -0.0032929541 0.02023006 -0.0039814836 -456.02734 0 804700 -456.02734 -456.02734 0.00090685502 0.0020934663 0.00057346966 5.3629078e-05 -456.02734 0 804800 -456.02734 -456.02734 6.8461908e-05 2.1068003e-05 0.00010494094 7.9376779e-05 -456.02734 0 804900 -456.02734 -456.02734 4.8300484e-07 5.6392348e-07 6.3351969e-07 2.5157134e-07 -456.02734 0 805000 -456.02734 -456.02734 -1.9355313e-08 1.2995373e-08 -3.7088615e-08 -3.3972698e-08 -456.02734 0 805057 -456.02734 -456.02734 4.1672934e-09 -1.7513307e-08 2.0810923e-08 9.2042645e-09 -456.02734 0 Loop time of 9.33838 on 1 procs for 899 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 = -456.016886193 -456.027344539 -456.027344539 Force two-norm initial, final = 1.89747 2.43816e-11 Force max component initial, final = 1.7576 1.70357e-11 Final line search alpha, max atom move = 1 1.70357e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7846 | 7.7846 | 7.7846 | 0.0 | 83.36 Neigh | 0.44484 | 0.44484 | 0.44484 | 0.0 | 4.76 Comm | 0.30714 | 0.30714 | 0.30714 | 0.0 | 3.29 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.0018303 | 0.0018303 | 0.0018303 | 0.0 | 0.02 Other | | 0.7996 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 81 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805057 -456.23314 -456.23314 -437.30737 413.41611 362.42646 -2087.7647 -456.23314 0 805100 -456.243 -456.243 -0.35554844 -30.690691 -51.877231 81.501277 -456.243 0 805200 -456.24343 -456.24343 0.77249358 2.5452388 -0.31217062 0.084412559 -456.24343 0 805300 -456.24343 -456.24343 -2.5309899 -4.8552673 -0.48566168 -2.2520407 -456.24343 0 805400 -456.24343 -456.24343 -0.40646066 -1.5155908 -0.60955838 0.90576722 -456.24343 0 805500 -456.24343 -456.24343 -0.29356784 -1.4239225 0.078434935 0.46478406 -456.24343 0 805600 -456.24343 -456.24343 -0.0071669351 -0.035430693 0.002402716 0.011527172 -456.24343 0 805700 -456.24343 -456.24343 -0.00047282447 -0.0041363623 -0.0017517852 0.0044696741 -456.24343 0 805777 -456.24343 -456.24343 0.0019595839 0.0018161224 0.0022364886 0.0018261407 -456.24343 0 Loop time of 7.66215 on 1 procs for 720 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 = -456.233136059 -456.243434286 -456.243434286 Force two-norm initial, final = 1.85283 2.79786e-06 Force max component initial, final = 1.70899 1.83011e-06 Final line search alpha, max atom move = 1 1.83011e-06 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.222 | 6.222 | 6.222 | 0.0 | 81.20 Neigh | 0.51477 | 0.51477 | 0.51477 | 0.0 | 6.72 Comm | 0.28141 | 0.28141 | 0.28141 | 0.0 | 3.67 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.00 Modify | 0.0014608 | 0.0014608 | 0.0014608 | 0.0 | 0.02 Other | | 0.6422 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805777 -456.43838 -456.43838 -441.2244 242.67465 385.28447 -1951.6323 -456.43838 0 805800 -456.44616 -456.44616 128.54652 218.76828 202.7359 -35.864629 -456.44616 0 805900 -456.44748 -456.44748 -57.944444 -58.199272 -61.315295 -54.318764 -456.44748 0 806000 -456.44759 -456.44759 -3.3429643 -2.4588455 -1.1095519 -6.4604955 -456.44759 0 806100 -456.44759 -456.44759 1.093146 1.3019739 1.1131438 0.8643202 -456.44759 0 806200 -456.4476 -456.4476 0.52391586 1.1421399 2.9668464 -2.5372387 -456.4476 0 806300 -456.4476 -456.4476 0.29126713 0.29721101 0.4612159 0.11537447 -456.4476 0 806400 -456.4476 -456.4476 0.011913948 0.015614388 -0.020976032 0.041103487 -456.4476 0 806413 -456.4476 -456.4476 -0.0084408906 -0.0028607581 -0.0044938037 -0.01796811 -456.4476 0 Loop time of 7.55138 on 1 procs for 636 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 = -456.438379147 -456.447595484 -456.447595484 Force two-norm initial, final = 1.72261 3.31899e-05 Force max component initial, final = 1.59704 1.47068e-05 Final line search alpha, max atom move = 1 1.47068e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3276 | 5.3276 | 5.3276 | 0.0 | 70.55 Neigh | 1.0975 | 1.0975 | 1.0975 | 0.0 | 14.53 Comm | 0.51297 | 0.51297 | 0.51297 | 0.0 | 6.79 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0013113 | 0.0013113 | 0.0013113 | 0.0 | 0.02 Other | | 0.6118 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4786 ave 4786 max 4786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 226 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806413 -456.62021 -456.62021 -358.03118 83.239282 536.12539 -1693.4582 -456.62021 0 806500 -456.62729 -456.62729 -47.615447 11.437572 -53.901559 -100.38236 -456.62729 0 806600 -456.62737 -456.62737 -0.54430242 1.2843177 -3.3507478 0.43352287 -456.62737 0 806700 -456.62737 -456.62737 -0.85487203 -1.1906525 -0.01827681 -1.3556868 -456.62737 0 806800 -456.62737 -456.62737 -0.028558524 -0.097765492 0.1042961 -0.092206182 -456.62737 0 806900 -456.62737 -456.62737 -0.00018193815 -0.0040070935 0.0091150873 -0.0056538083 -456.62737 0 807000 -456.62737 -456.62737 -8.4027343e-06 0.0006025301 -0.00041021761 -0.00021752069 -456.62737 0 807100 -456.62737 -456.62737 -5.6835387e-06 0.00016710089 -9.9242776e-05 -8.4908735e-05 -456.62737 0 807182 -456.62737 -456.62737 -1.6700667e-08 1.7611255e-07 -2.1455396e-07 -1.1660599e-08 -456.62737 0 Loop time of 8.14968 on 1 procs for 769 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 = -456.620210477 -456.627373544 -456.627373544 Force two-norm initial, final = 1.52685 2.63484e-10 Force max component initial, final = 1.38537 1.75454e-10 Final line search alpha, max atom move = 1 1.75454e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8353 | 6.8353 | 6.8353 | 0.0 | 83.87 Neigh | 0.42712 | 0.42712 | 0.42712 | 0.0 | 5.24 Comm | 0.22481 | 0.22481 | 0.22481 | 0.0 | 2.76 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0015562 | 0.0015562 | 0.0015562 | 0.0 | 0.02 Other | | 0.6606 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4785 ave 4785 max 4785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807182 -456.76744 -456.76744 -160.51761 76.856357 645.8065 -1204.2157 -456.76744 0 807200 -456.77123 -456.77123 47.500184 80.198863 -25.903743 88.205432 -456.77123 0 807300 -456.77194 -456.77194 -4.7977256 4.4007999 -13.389863 -5.4041138 -456.77194 0 807400 -456.77194 -456.77194 0.20410673 -0.16219208 -0.10341251 0.87792477 -456.77194 0 807500 -456.77194 -456.77194 -0.40138623 -0.27874634 -0.48668515 -0.4387272 -456.77194 0 807600 -456.77194 -456.77194 0.0078234918 -0.0078552143 -0.015195469 0.046521159 -456.77194 0 807700 -456.77194 -456.77194 0.000769286 0.00049269641 0.00057089747 0.0012442641 -456.77194 0 807800 -456.77194 -456.77194 1.9478827e-06 2.1287201e-05 1.5049677e-05 -3.049323e-05 -456.77194 0 807900 -456.77194 -456.77194 6.8963264e-07 8.6997836e-07 1.0498455e-06 1.4907405e-07 -456.77194 0 808000 -456.77194 -456.77194 -4.5662927e-09 8.120287e-12 2.1897516e-09 -1.589675e-08 -456.77194 0 808042 -456.77194 -456.77194 9.3189469e-09 8.0392453e-09 1.2628938e-08 7.288657e-09 -456.77194 0 Loop time of 8.84437 on 1 procs for 860 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 = -456.767443941 -456.771944473 -456.771944473 Force two-norm initial, final = 1.17805 1.39671e-11 Force max component initial, final = 0.984908 1.03254e-11 Final line search alpha, max atom move = 1 1.03254e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4887 | 7.4887 | 7.4887 | 0.0 | 84.67 Neigh | 0.28249 | 0.28249 | 0.28249 | 0.0 | 3.19 Comm | 0.22647 | 0.22647 | 0.22647 | 0.0 | 2.56 Output | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.00 Modify | 0.0017653 | 0.0017653 | 0.0017653 | 0.0 | 0.02 Other | | 0.8446 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808042 -456.87378 -456.87378 12.23707 49.992262 772.599 -785.88006 -456.87378 0 808100 -456.87577 -456.87577 28.37748 32.643473 16.290898 36.198068 -456.87577 0 808200 -456.87582 -456.87582 -1.0542678 -1.2322822 -1.2120001 -0.71852116 -456.87582 0 808300 -456.87582 -456.87582 0.19785944 0.13370909 -0.11091221 0.57078142 -456.87582 0 808400 -456.87582 -456.87582 -0.15210423 0.017305909 -0.066528299 -0.4070903 -456.87582 0 808464 -456.87582 -456.87582 0.0034153896 -0.00049436512 0.0059328429 0.0048076911 -456.87582 0 Loop time of 4.51098 on 1 procs for 422 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 = -456.873780899 -456.875816882 -456.875816882 Force two-norm initial, final = 0.936752 7.40042e-06 Force max component initial, final = 0.642669 4.85037e-06 Final line search alpha, max atom move = 1 4.85037e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7425 | 3.7425 | 3.7425 | 0.0 | 82.96 Neigh | 0.28762 | 0.28762 | 0.28762 | 0.0 | 6.38 Comm | 0.10357 | 0.10357 | 0.10357 | 0.0 | 2.30 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.02 Other | | 0.3763 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808464 -456.93619 -456.93619 -0.34158426 -351.77149 808.2413 -457.49456 -456.93619 0 808500 -456.93692 -456.93692 -11.981856 46.906058 -50.029782 -32.821845 -456.93692 0 808600 -456.93695 -456.93695 -0.22687688 0.50172571 -1.2114944 0.029138074 -456.93695 0 808700 -456.93695 -456.93695 -0.28591986 0.65943252 -0.48642882 -1.0307633 -456.93695 0 808800 -456.93695 -456.93695 -0.014044905 -0.092625208 0.031630593 0.0188599 -456.93695 0 808844 -456.93695 -456.93695 0.0017170398 -0.00020881222 0.0023582391 0.0030016924 -456.93695 0 Loop time of 4.11007 on 1 procs for 380 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 = -456.936190907 -456.93695299 -456.93695299 Force two-norm initial, final = 0.824931 3.35798e-06 Force max component initial, final = 0.660944 2.455e-06 Final line search alpha, max atom move = 1 2.455e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2541 | 3.2541 | 3.2541 | 0.0 | 79.17 Neigh | 0.2724 | 0.2724 | 0.2724 | 0.0 | 6.63 Comm | 0.17546 | 0.17546 | 0.17546 | 0.0 | 4.27 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.021272 | 0.021272 | 0.021272 | 0.0 | 0.52 Other | | 0.3867 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808844 -456.9537 -456.9537 -35.696044 -769.40036 811.97265 -149.66042 -456.9537 0 808900 -456.954 -456.954 -24.079488 -36.342308 -25.040806 -10.855351 -456.954 0 809000 -456.954 -456.954 0.69851177 1.1828369 -0.36026268 1.272961 -456.954 0 809100 -456.954 -456.954 -0.6832454 -0.37486394 -1.3417236 -0.33314871 -456.954 0 809200 -456.954 -456.954 -0.079093281 -0.27684923 -0.093938677 0.13350806 -456.954 0 809300 -456.954 -456.954 -0.032025249 -0.052056003 -0.014753309 -0.029266435 -456.954 0 809314 -456.954 -456.954 -0.011111812 -0.061175204 0.075649302 -0.047809535 -456.954 0 Loop time of 4.78024 on 1 procs for 470 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 = -456.953700667 -456.954003937 -456.954003937 Force two-norm initial, final = 0.924284 9.04393e-05 Force max component initial, final = 0.663994 6.18398e-05 Final line search alpha, max atom move = 1 6.18398e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7005 | 3.7005 | 3.7005 | 0.0 | 77.41 Neigh | 0.15774 | 0.15774 | 0.15774 | 0.0 | 3.30 Comm | 0.18251 | 0.18251 | 0.18251 | 0.0 | 3.82 Output | 0.020616 | 0.020616 | 0.020616 | 0.0 | 0.43 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.02 Other | | 0.7179 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809314 -456.93256 -456.93256 45.570741 -872.08358 816.52211 192.27369 -456.93256 0 809400 -456.93291 -456.93291 2.8550267 -3.9209214 7.8765578 4.6094437 -456.93291 0 809500 -456.93291 -456.93291 0.44233401 1.3421781 1.7124981 -1.7276741 -456.93291 0 809600 -456.93292 -456.93292 -1.3560663 -0.57209911 -3.7508867 0.25478689 -456.93292 0 809700 -456.93292 -456.93292 0.43671365 0.40149073 0.53965155 0.36899868 -456.93292 0 809800 -456.93292 -456.93292 -0.00013735621 0.00040186228 -0.00084662381 3.2692898e-05 -456.93292 0 809900 -456.93292 -456.93292 1.0475987e-05 -3.4970293e-05 6.1784732e-05 4.613523e-06 -456.93292 0 810000 -456.93292 -456.93292 -6.5167389e-09 1.7438867e-08 -4.2710826e-08 5.7217422e-09 -456.93292 0 810089 -456.93292 -456.93292 -1.1932402e-09 1.5242426e-09 -2.1599885e-10 -4.8879644e-09 -456.93292 0 Loop time of 7.77907 on 1 procs for 775 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 = -456.932559768 -456.932915383 -456.932915383 Force two-norm initial, final = 0.991201 5.94451e-12 Force max component initial, final = 0.713135 3.99696e-12 Final line search alpha, max atom move = 1 3.99696e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5283 | 6.5283 | 6.5283 | 0.0 | 83.92 Neigh | 0.16195 | 0.16195 | 0.16195 | 0.0 | 2.08 Comm | 0.21839 | 0.21839 | 0.21839 | 0.0 | 2.81 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.0015514 | 0.0015514 | 0.0015514 | 0.0 | 0.02 Other | | 0.8687 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810089 -456.88385 -456.88385 -22.042843 -1071.9677 658.62617 347.21301 -456.88385 0 810100 -456.8844 -456.8844 -15.265388 4.9900055 -15.653946 -35.132223 -456.8844 0 810200 -456.88447 -456.88447 -2.9953793 -1.5063555 -5.7615959 -1.7181866 -456.88447 0 810300 -456.88447 -456.88447 -0.6628921 -1.8663351 -2.4357698 2.3134286 -456.88447 0 810400 -456.88447 -456.88447 -0.36185715 -1.3381134 -0.5035131 0.75605507 -456.88447 0 810500 -456.88447 -456.88447 0.016561312 0.019077164 0.011937229 0.018669544 -456.88447 0 810600 -456.88447 -456.88447 7.9097179e-07 -4.6182617e-06 8.6479834e-06 -1.6568063e-06 -456.88447 0 810700 -456.88447 -456.88447 -1.3971025e-07 -2.091478e-07 -1.2162077e-07 -8.8362163e-08 -456.88447 0 810718 -456.88447 -456.88447 3.3551105e-07 3.4294583e-07 2.8340308e-07 3.8018426e-07 -456.88447 0 Loop time of 6.0739 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 = -456.883851437 -456.88447334 -456.88447334 Force two-norm initial, final = 1.07314 4.79518e-10 Force max component initial, final = 0.87661 3.10861e-10 Final line search alpha, max atom move = 1 3.10861e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9362 | 4.9362 | 4.9362 | 0.0 | 81.27 Neigh | 0.20944 | 0.20944 | 0.20944 | 0.0 | 3.45 Comm | 0.23439 | 0.23439 | 0.23439 | 0.0 | 3.86 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.021657 | 0.021657 | 0.021657 | 0.0 | 0.36 Other | | 0.6719 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810718 -456.8204 -456.8204 40.698392 -993.10476 614.2551 500.94484 -456.8204 0 810800 -456.82137 -456.82137 -27.781445 -8.4555516 -38.041635 -36.847148 -456.82137 0 810900 -456.82138 -456.82138 1.3242038 2.8911218 1.63164 -0.55015037 -456.82138 0 811000 -456.82138 -456.82138 0.33027737 0.18707566 0.22789225 0.57586422 -456.82138 0 811100 -456.82138 -456.82138 0.41548214 0.39386618 0.4682409 0.38433934 -456.82138 0 811200 -456.82138 -456.82138 0.011652605 0.01075921 0.015177167 0.0090214389 -456.82138 0 811283 -456.82138 -456.82138 0.0015738882 0.0019056127 0.00062854975 0.0021875021 -456.82138 0 Loop time of 5.67044 on 1 procs for 565 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 = -456.820395271 -456.821379939 -456.821379939 Force two-norm initial, final = 1.05037 2.43979e-06 Force max component initial, final = 0.812109 1.78864e-06 Final line search alpha, max atom move = 1 1.78864e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7392 | 4.7392 | 4.7392 | 0.0 | 83.58 Neigh | 0.31012 | 0.31012 | 0.31012 | 0.0 | 5.47 Comm | 0.13561 | 0.13561 | 0.13561 | 0.0 | 2.39 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.021548 | 0.021548 | 0.021548 | 0.0 | 0.38 Other | | 0.4637 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811283 -456.75358 -456.75358 16.629006 -874.36863 446.36573 477.88991 -456.75358 0 811300 -456.75436 -456.75436 29.082805 58.645896 98.328585 -69.726067 -456.75436 0 811400 -456.7545 -456.7545 20.847863 24.285281 -0.46301375 38.72132 -456.7545 0 811500 -456.75451 -456.75451 -0.89720645 1.0918549 -3.9317318 0.14825752 -456.75451 0 811600 -456.75451 -456.75451 0.61599961 1.145925 1.1200327 -0.41795892 -456.75451 0 811700 -456.75451 -456.75451 -0.016493007 -0.1395675 0.031547367 0.058541117 -456.75451 0 811799 -456.75451 -456.75451 0.021526732 -0.029875868 -0.09766238 0.19211844 -456.75451 0 Loop time of 5.51018 on 1 procs for 516 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 = -456.75358414 -456.754509035 -456.754509035 Force two-norm initial, final = 0.907541 0.000182585 Force max component initial, final = 0.715055 0.000157096 Final line search alpha, max atom move = 1 0.000157096 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3453 | 4.3453 | 4.3453 | 0.0 | 78.86 Neigh | 0.58311 | 0.58311 | 0.58311 | 0.0 | 10.58 Comm | 0.12098 | 0.12098 | 0.12098 | 0.0 | 2.20 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.02 Other | | 0.4596 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 138 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811799 -456.69237 -456.69237 99.088903 -650.45081 424.71189 523.00562 -456.69237 0 811800 -456.69251 -456.69251 -111.03993 -102.84574 -14.473385 -215.80065 -456.69251 0 811900 -456.69319 -456.69319 -4.854451 -14.169929 8.7695395 -9.1629639 -456.69319 0 812000 -456.6932 -456.6932 0.31665519 2.9258759 0.51905787 -2.4949682 -456.6932 0 812100 -456.6932 -456.6932 1.058055 1.3755027 1.7269658 0.07169657 -456.6932 0 812200 -456.6932 -456.6932 0.3891745 0.30507833 0.50884319 0.35360197 -456.6932 0 812300 -456.6932 -456.6932 -0.00093794041 -0.0010402022 -0.00083174087 -0.00094187815 -456.6932 0 812400 -456.6932 -456.6932 7.5408578e-05 7.3395089e-05 9.0409782e-05 6.2420861e-05 -456.6932 0 812500 -456.6932 -456.6932 -7.5477053e-07 -2.4230996e-07 -1.334821e-06 -6.8718061e-07 -456.6932 0 812586 -456.6932 -456.6932 1.6481652e-08 8.497844e-08 -5.0551837e-08 1.5018352e-08 -456.6932 0 Loop time of 7.57921 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 = -456.692367636 -456.693200207 -456.693200207 Force two-norm initial, final = 0.782107 9.36386e-11 Force max component initial, final = 0.53196 6.95187e-11 Final line search alpha, max atom move = 1 6.95187e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2031 | 6.2031 | 6.2031 | 0.0 | 81.84 Neigh | 0.29504 | 0.29504 | 0.29504 | 0.0 | 3.89 Comm | 0.29953 | 0.29953 | 0.29953 | 0.0 | 3.95 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0015564 | 0.0015564 | 0.0015564 | 0.0 | 0.02 Other | | 0.7797 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812586 -456.64252 -456.64252 -50.389962 -585.68639 286.86478 147.65172 -456.64252 0 812600 -456.64288 -456.64288 -8.5805525 -40.098018 -7.0643946 21.420755 -456.64288 0 812700 -456.64295 -456.64295 -6.7346043 -16.056039 0.63106581 -4.7788393 -456.64295 0 812800 -456.64296 -456.64296 0.16636012 -2.6362666 2.570571 0.56477599 -456.64296 0 812900 -456.64296 -456.64296 -1.8016617 -1.3034675 -1.5061602 -2.5953574 -456.64296 0 813000 -456.64296 -456.64296 -0.0096100307 -0.07620407 0.10511189 -0.057737912 -456.64296 0 813060 -456.64296 -456.64296 -0.0019693397 -0.0012350178 -0.0013218365 -0.0033511647 -456.64296 0 Loop time of 4.83762 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 = -456.642521982 -456.642960246 -456.642960246 Force two-norm initial, final = 0.559575 7.15319e-06 Force max component initial, final = 0.479021 2.74062e-06 Final line search alpha, max atom move = 1 2.74062e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9669 | 3.9669 | 3.9669 | 0.0 | 82.00 Neigh | 0.32008 | 0.32008 | 0.32008 | 0.0 | 6.62 Comm | 0.16797 | 0.16797 | 0.16797 | 0.0 | 3.47 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.02 Other | | 0.3816 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813060 -456.60831 -456.60831 -19.646551 -345.92086 219.88797 67.093243 -456.60831 0 813100 -456.60852 -456.60852 17.713831 -1.6781997 29.226457 25.593236 -456.60852 0 813200 -456.60854 -456.60854 -0.84294862 -2.1947444 -0.32561888 -0.0084825353 -456.60854 0 813300 -456.60854 -456.60854 -0.043610106 0.70512611 -0.4591051 -0.37685132 -456.60854 0 813400 -456.60854 -456.60854 -0.16159856 0.080921164 0.10465039 -0.67036722 -456.60854 0 813500 -456.60854 -456.60854 -0.0055582678 -0.026963404 0.070395433 -0.060106833 -456.60854 0 813600 -456.60854 -456.60854 -6.9735182e-05 -0.00014631479 0.00027847566 -0.00034136642 -456.60854 0 813679 -456.60854 -456.60854 4.0727396e-05 2.8892473e-05 4.2781318e-05 5.0508397e-05 -456.60854 0 Loop time of 6.04566 on 1 procs for 619 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.608308266 -456.608543095 -456.608543095 Force two-norm initial, final = 0.349718 7.24647e-08 Force max component initial, final = 0.28293 4.13099e-08 Final line search alpha, max atom move = 1 4.13099e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0379 | 5.0379 | 5.0379 | 0.0 | 83.33 Neigh | 0.27199 | 0.27199 | 0.27199 | 0.0 | 4.50 Comm | 0.2304 | 0.2304 | 0.2304 | 0.0 | 3.81 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0012341 | 0.0012341 | 0.0012341 | 0.0 | 0.02 Other | | 0.5039 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813679 -456.59258 -456.59258 -152.46911 -153.26954 71.406099 -375.54387 -456.59258 0 813700 -456.59267 -456.59267 -9.2865585 37.268169 -29.237052 -35.890793 -456.59267 0 813800 -456.59272 -456.59272 0.8050257 8.8165457 2.6269187 -9.0283874 -456.59272 0 813900 -456.59272 -456.59272 0.89130048 3.1493213 1.8708669 -2.3462868 -456.59272 0 814000 -456.59272 -456.59272 0.049121529 0.19686762 -0.031033622 -0.018469406 -456.59272 0 814100 -456.59272 -456.59272 -0.013292513 -0.046404275 -0.023131829 0.029658565 -456.59272 0 814200 -456.59272 -456.59272 -3.2904006e-05 -0.00035721188 -0.00017961676 0.00043811662 -456.59272 0 814300 -456.59272 -456.59272 -6.4635601e-07 1.161488e-05 4.4892253e-06 -1.8043174e-05 -456.59272 0 814400 -456.59272 -456.59272 2.2459825e-08 -2.6989911e-08 5.5147215e-08 3.9222171e-08 -456.59272 0 814500 -456.59272 -456.59272 2.5714673e-09 4.9581595e-09 4.5702064e-09 -1.8139641e-09 -456.59272 0 814520 -456.59272 -456.59272 7.2949155e-09 1.0225329e-08 1.9301011e-09 9.7293165e-09 -456.59272 0 Loop time of 8.13696 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.592579213 -456.592723441 -456.592723441 Force two-norm initial, final = 0.338475 1.19335e-11 Force max component initial, final = 0.307156 8.36255e-12 Final line search alpha, max atom move = 1 8.36255e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9202 | 6.9202 | 6.9202 | 0.0 | 85.05 Neigh | 0.23978 | 0.23978 | 0.23978 | 0.0 | 2.95 Comm | 0.24178 | 0.24178 | 0.24178 | 0.0 | 2.97 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.017976 | 0.017976 | 0.017976 | 0.0 | 0.22 Other | | 0.7169 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814520 -456.59858 -456.59858 -73.20947 -28.819067 -47.272365 -143.53698 -456.59858 0 814600 -456.59863 -456.59863 6.6728659 12.458391 -2.9992593 10.559466 -456.59863 0 814700 -456.59863 -456.59863 2.712865 2.7927155 3.8985905 1.4472889 -456.59863 0 814800 -456.59863 -456.59863 -0.64547315 0.18755787 -0.30803657 -1.8159407 -456.59863 0 814900 -456.59863 -456.59863 0.016005352 0.031562568 0.0027395483 0.013713941 -456.59863 0 814991 -456.59863 -456.59863 3.7274941e-05 0.00072618335 0.0010187948 -0.0016331534 -456.59863 0 Loop time of 4.54835 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 = -456.598576403 -456.598633685 -456.598633685 Force two-norm initial, final = 0.130007 1.68907e-06 Force max component initial, final = 0.117384 1.33558e-06 Final line search alpha, max atom move = 1 1.33558e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9614 | 3.9614 | 3.9614 | 0.0 | 87.09 Neigh | 0.097895 | 0.097895 | 0.097895 | 0.0 | 2.15 Comm | 0.18065 | 0.18065 | 0.18065 | 0.0 | 3.97 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.02 Other | | 0.3073 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814991 -456.62531 -456.62531 -275.76799 157.6641 -308.16695 -676.80112 -456.62531 0 815000 -456.62566 -456.62566 -93.640737 153.56483 -67.270618 -367.21642 -456.62566 0 815100 -456.62592 -456.62592 26.474088 17.468765 32.7118 29.2417 -456.62592 0 815200 -456.62593 -456.62593 1.5945079 0.23896468 1.934609 2.6099501 -456.62593 0 815300 -456.62594 -456.62594 -0.46580889 -0.72659955 -0.45281673 -0.21801038 -456.62594 0 815400 -456.62594 -456.62594 0.068572904 0.042178653 0.068378939 0.09516112 -456.62594 0 815500 -456.62594 -456.62594 0.00017747647 0.00051251146 -0.0040945614 0.0041144793 -456.62594 0 815600 -456.62594 -456.62594 7.0726504e-05 2.4900027e-05 0.00012340019 6.3879291e-05 -456.62594 0 815700 -456.62594 -456.62594 -7.1964206e-07 -1.0340069e-06 -4.6702145e-07 -6.5789787e-07 -456.62594 0 815800 -456.62594 -456.62594 -2.9770607e-09 -1.6873168e-08 7.2412778e-09 7.0070852e-10 -456.62594 0 815826 -456.62594 -456.62594 4.3348085e-09 -1.0230529e-10 4.3353067e-09 8.771424e-09 -456.62594 0 Loop time of 8.25552 on 1 procs for 835 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.625307401 -456.625936271 -456.625936271 Force two-norm initial, final = 0.628827 9.18286e-12 Force max component initial, final = 0.553463 7.17305e-12 Final line search alpha, max atom move = 1 7.17305e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8843 | 6.8843 | 6.8843 | 0.0 | 83.39 Neigh | 0.47494 | 0.47494 | 0.47494 | 0.0 | 5.75 Comm | 0.31302 | 0.31302 | 0.31302 | 0.0 | 3.79 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.0016837 | 0.0016837 | 0.0016837 | 0.0 | 0.02 Other | | 0.5813 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815826 -456.67007 -456.67007 -90.390306 480.20388 -320.76281 -430.61199 -456.67007 0 815900 -456.67056 -456.67056 -8.4997325 -19.870592 -11.818211 6.1896048 -456.67056 0 816000 -456.67057 -456.67057 0.23195276 0.012582969 0.70074655 -0.017471235 -456.67057 0 816100 -456.67057 -456.67057 -0.18934704 -0.30091425 -0.15015826 -0.11696863 -456.67057 0 816200 -456.67057 -456.67057 -0.036897393 -0.037207759 -0.039079011 -0.034405409 -456.67057 0 816300 -456.67057 -456.67057 -0.0022563841 -0.0019386531 -0.002458639 -0.0023718601 -456.67057 0 816367 -456.67057 -456.67057 4.1737573e-05 1.0798973e-05 3.0180475e-05 8.4233271e-05 -456.67057 0 Loop time of 5.30105 on 1 procs for 541 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.670074198 -456.670565265 -456.670565265 Force two-norm initial, final = 0.600734 8.6311e-08 Force max component initial, final = 0.392631 6.88764e-08 Final line search alpha, max atom move = 1 6.88764e-08 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2815 | 4.2815 | 4.2815 | 0.0 | 80.77 Neigh | 0.27836 | 0.27836 | 0.27836 | 0.0 | 5.25 Comm | 0.22656 | 0.22656 | 0.22656 | 0.0 | 4.27 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.02 Other | | 0.5134 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816367 -456.72651 -456.72651 -144.56533 569.60434 -446.75573 -556.54459 -456.72651 0 816400 -456.72729 -456.72729 16.630085 106.39013 -42.783314 -13.716556 -456.72729 0 816500 -456.72734 -456.72734 -13.715622 -10.509426 -3.190715 -27.446724 -456.72734 0 816600 -456.72734 -456.72734 -0.0066985676 -0.23938758 0.21123968 0.0080522008 -456.72734 0 816700 -456.72734 -456.72734 -0.06012937 0.0062547276 -0.10968947 -0.076953368 -456.72734 0 816777 -456.72734 -456.72734 0.00068515156 0.020685586 -0.011674339 -0.0069557918 -456.72734 0 Loop time of 4.09925 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 = -456.726506246 -456.72734146 -456.72734146 Force two-norm initial, final = 0.76238 2.04721e-05 Force max component initial, final = 0.465703 1.69072e-05 Final line search alpha, max atom move = 1 1.69072e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2926 | 3.2926 | 3.2926 | 0.0 | 80.32 Neigh | 0.18992 | 0.18992 | 0.18992 | 0.0 | 4.63 Comm | 0.12597 | 0.12597 | 0.12597 | 0.0 | 3.07 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.02 Other | | 0.4899 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 47 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816777 -456.79004 -456.79004 -158.033 701.26915 -562.03406 -613.33408 -456.79004 0 816800 -456.79099 -456.79099 1.3059163 -81.901502 71.441754 14.377496 -456.79099 0 816900 -456.7911 -456.7911 -0.25199745 -0.024453336 -0.61181072 -0.1197283 -456.7911 0 817000 -456.7911 -456.7911 0.30296751 0.34400417 1.8777992 -1.3129009 -456.7911 0 817100 -456.7911 -456.7911 -0.045290002 -0.48610428 -0.33518467 0.68541894 -456.7911 0 817200 -456.7911 -456.7911 -0.00072261752 0.0059626668 0.0083785993 -0.016509119 -456.7911 0 817300 -456.7911 -456.7911 -0.00019285651 0.0050445546 -0.0042863523 -0.0013367719 -456.7911 0 817400 -456.7911 -456.7911 -5.5408087e-06 -4.9663822e-06 -5.8121028e-06 -5.8439411e-06 -456.7911 0 817500 -456.7911 -456.7911 -1.9999134e-07 -2.0656534e-07 -2.703487e-07 -1.2305998e-07 -456.7911 0 817600 -456.7911 -456.7911 -1.5933555e-08 -3.06e-08 -2.0100064e-08 2.8993976e-09 -456.7911 0 817700 -456.7911 -456.7911 -2.3074598e-08 -3.5243381e-08 3.2853702e-08 -6.6834116e-08 -456.7911 0 817752 -456.7911 -456.7911 4.5514503e-09 1.2764897e-08 3.89561e-09 -3.0061564e-09 -456.7911 0 Loop time of 9.41641 on 1 procs for 975 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.790039069 -456.791102392 -456.791102392 Force two-norm initial, final = 0.90594 1.63179e-11 Force max component initial, final = 0.573302 1.04317e-11 Final line search alpha, max atom move = 1 1.04317e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9365 | 7.9365 | 7.9365 | 0.0 | 84.28 Neigh | 0.23112 | 0.23112 | 0.23112 | 0.0 | 2.45 Comm | 0.32644 | 0.32644 | 0.32644 | 0.0 | 3.47 Output | 0.016685 | 0.016685 | 0.016685 | 0.0 | 0.18 Modify | 0.0019429 | 0.0019429 | 0.0019429 | 0.0 | 0.02 Other | | 0.9038 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817752 -456.85224 -456.85224 -59.330651 984.23498 -599.56252 -562.66441 -456.85224 0 817800 -456.85322 -456.85322 -5.0757454 14.030636 -69.620728 40.362856 -456.85322 0 817900 -456.85327 -456.85327 -2.4919655 -1.8395685 -3.5363603 -2.0999677 -456.85327 0 818000 -456.85327 -456.85327 0.076295771 0.13951267 0.24243421 -0.15305956 -456.85327 0 818100 -456.85327 -456.85327 -0.00036300797 -0.0024094967 0.0030685608 -0.0017480881 -456.85327 0 818200 -456.85327 -456.85327 2.7137865e-08 -6.3264756e-08 -1.7521836e-08 1.6220019e-07 -456.85327 0 818208 -456.85327 -456.85327 1.7803591e-08 3.3713701e-08 1.2253632e-08 7.4434404e-09 -456.85327 0 Loop time of 4.70468 on 1 procs for 456 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.852242 -456.853268144 -456.853268144 Force two-norm initial, final = 1.06045 4.69495e-11 Force max component initial, final = 0.804559 2.75475e-11 Final line search alpha, max atom move = 1 2.75475e-11 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8276 | 3.8276 | 3.8276 | 0.0 | 81.36 Neigh | 0.29776 | 0.29776 | 0.29776 | 0.0 | 6.33 Comm | 0.22402 | 0.22402 | 0.22402 | 0.0 | 4.76 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.02 Other | | 0.3542 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818208 -456.90194 -456.90194 -32.225502 1035.6038 -686.35812 -445.92217 -456.90194 0 818300 -456.90272 -456.90272 -18.13883 -52.457123 3.7396945 -5.6990597 -456.90272 0 818400 -456.90273 -456.90273 -0.28364667 -1.515927 0.18150098 0.48348604 -456.90273 0 818500 -456.90273 -456.90273 0.34219248 0.4164963 0.2232323 0.38684885 -456.90273 0 818600 -456.90273 -456.90273 -0.02765357 -0.075869024 0.013051159 -0.020142845 -456.90273 0 818700 -456.90273 -456.90273 -0.011159022 0.0010574448 -0.026234655 -0.0082998561 -456.90273 0 818800 -456.90273 -456.90273 -0.01098711 -0.019944335 0.011204644 -0.02422164 -456.90273 0 818900 -456.90273 -456.90273 -0.0034037798 -0.015387065 0.0017684394 0.0034072864 -456.90273 0 818984 -456.90273 -456.90273 0.0050604823 0.0047732946 0.0052324225 0.0051757297 -456.90273 0 Loop time of 7.6701 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.901938375 -456.902728477 -456.902728477 Force two-norm initial, final = 1.08672 7.21457e-06 Force max component initial, final = 0.84652 4.27827e-06 Final line search alpha, max atom move = 1 4.27827e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5948 | 6.5948 | 6.5948 | 0.0 | 85.98 Neigh | 0.2402 | 0.2402 | 0.2402 | 0.0 | 3.13 Comm | 0.24456 | 0.24456 | 0.24456 | 0.0 | 3.19 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0015211 | 0.0015211 | 0.0015211 | 0.0 | 0.02 Other | | 0.5887 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818984 -456.92974 -456.92974 -52.501461 901.13378 -802.4041 -256.23406 -456.92974 0 819000 -456.93015 -456.93015 -0.20394791 2.9142497 -8.3227792 4.7966858 -456.93015 0 819100 -456.93018 -456.93018 -0.76813243 -0.8818565 -2.5377484 1.1152077 -456.93018 0 819200 -456.93018 -456.93018 1.2605068 2.0818063 1.3093939 0.3903203 -456.93018 0 819300 -456.93018 -456.93018 0.37676215 0.16192738 0.61729347 0.35106559 -456.93018 0 819400 -456.93018 -456.93018 0.19227086 0.065927575 0.36102654 0.14985845 -456.93018 0 819500 -456.93018 -456.93018 0.17920057 0.25222964 0.092892345 0.19247971 -456.93018 0 819600 -456.93018 -456.93018 -0.0049342467 0.0025546287 0.009463908 -0.026821277 -456.93018 0 819700 -456.93018 -456.93018 -0.046558728 -0.052059407 -0.043264905 -0.044351873 -456.93018 0 819800 -456.93018 -456.93018 -5.2953895e-06 -1.5505991e-05 -1.6152729e-05 1.5772551e-05 -456.93018 0 819900 -456.93018 -456.93018 -2.9639173e-08 -1.1395051e-09 -5.8136019e-08 -2.9641996e-08 -456.93018 0 820000 -456.93018 -456.93018 -6.9966677e-09 6.3191025e-09 -4.5677213e-09 -2.2741384e-08 -456.93018 0 820049 -456.93018 -456.93018 -9.9497416e-10 -1.411865e-09 1.022515e-09 -2.5955724e-09 -456.93018 0 Loop time of 10.1834 on 1 procs for 1065 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 = -456.929741915 -456.930184329 -456.930184329 Force two-norm initial, final = 1.01125 3.97005e-12 Force max component initial, final = 0.736587 2.12172e-12 Final line search alpha, max atom move = 1 2.12172e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5315 | 8.5315 | 8.5315 | 0.0 | 83.78 Neigh | 0.25681 | 0.25681 | 0.25681 | 0.0 | 2.52 Comm | 0.37438 | 0.37438 | 0.37438 | 0.0 | 3.68 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0020576 | 0.0020576 | 0.0020576 | 0.0 | 0.02 Other | | 1.018 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820049 -456.92595 -456.92595 7.7054031 814.6435 -832.94425 41.416958 -456.92595 0 820100 -456.92621 -456.92621 -0.6207517 -6.2996185 -0.36003493 4.7973983 -456.92621 0 820200 -456.92622 -456.92622 -1.4303494 -0.40315042 -4.5639483 0.67605046 -456.92622 0 820300 -456.92622 -456.92622 0.060087709 0.11594925 -1.7630871 1.827401 -456.92622 0 820400 -456.92622 -456.92622 0.10031629 -0.018145126 0.26534736 0.053746639 -456.92622 0 820500 -456.92622 -456.92622 0.024934801 0.026925652 0.057749073 -0.0098703236 -456.92622 0 820600 -456.92622 -456.92622 -0.030282112 -0.047569045 -0.055566649 0.012289357 -456.92622 0 820700 -456.92622 -456.92622 -0.00060515932 -0.0022293667 -0.0024088669 0.0028227556 -456.92622 0 820800 -456.92622 -456.92622 -0.00013991598 -0.0004820985 -0.00028419344 0.00034654398 -456.92622 0 820900 -456.92622 -456.92622 6.0602354e-08 5.5373791e-08 6.7163893e-08 5.9269378e-08 -456.92622 0 820901 -456.92622 -456.92622 -1.4678846e-07 -1.377081e-07 -1.4786873e-07 -1.5478856e-07 -456.92622 0 Loop time of 8.01717 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.9259533 -456.926216574 -456.926216574 Force two-norm initial, final = 0.953407 2.47229e-10 Force max component initial, final = 0.680829 1.2652e-10 Final line search alpha, max atom move = 1 1.2652e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8982 | 6.8982 | 6.8982 | 0.0 | 86.04 Neigh | 0.024545 | 0.024545 | 0.024545 | 0.0 | 0.31 Comm | 0.28467 | 0.28467 | 0.28467 | 0.0 | 3.55 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.00 Modify | 0.0016544 | 0.0016544 | 0.0016544 | 0.0 | 0.02 Other | | 0.8078 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820901 -456.88094 -456.88094 56.943373 592.79454 -840.76717 418.80275 -456.88094 0 821000 -456.8816 -456.8816 -1.154889 0.36102816 -3.0289935 -0.79670164 -456.8816 0 821100 -456.8816 -456.8816 0.83122993 1.9285423 -0.55791269 1.1230602 -456.8816 0 821200 -456.8816 -456.8816 0.044223387 -0.042222592 0.062424443 0.11246831 -456.8816 0 821300 -456.8816 -456.8816 -0.08187883 0.078162639 -0.10192224 -0.22187689 -456.8816 0 821400 -456.8816 -456.8816 2.9612509e-05 -0.00021068168 -6.3516874e-05 0.00036303609 -456.8816 0 821406 -456.8816 -456.8816 0.00013234707 0.00020850415 1.2825676e-05 0.00017571139 -456.8816 0 Loop time of 4.90438 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 = -456.880936424 -456.881596842 -456.881596842 Force two-norm initial, final = 0.916483 2.23748e-07 Force max component initial, final = 0.687226 1.7039e-07 Final line search alpha, max atom move = 1 1.7039e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8718 | 3.8718 | 3.8718 | 0.0 | 78.94 Neigh | 0.197 | 0.197 | 0.197 | 0.0 | 4.02 Comm | 0.20741 | 0.20741 | 0.20741 | 0.0 | 4.23 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.017363 | 0.017363 | 0.017363 | 0.0 | 0.35 Other | | 0.6106 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 31 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821406 -456.7894 -456.7894 87.853347 239.03129 -823.6205 848.14925 -456.7894 0 821500 -456.79134 -456.79134 -9.8980763 2.602196 19.559735 -51.85616 -456.79134 0 821600 -456.79135 -456.79135 -9.1844405 -13.486534 -2.6765525 -11.390234 -456.79135 0 821700 -456.79136 -456.79136 0.31629702 -0.38974222 0.11563172 1.2230016 -456.79136 0 821800 -456.79136 -456.79136 0.0020421185 0.0004345666 0.0021368322 0.0035549566 -456.79136 0 821900 -456.79136 -456.79136 -0.00031517258 -0.00054390786 -0.00082171228 0.0004201024 -456.79136 0 821953 -456.79136 -456.79136 1.9353431e-07 -1.284949e-06 -2.0952573e-06 3.9608093e-06 -456.79136 0 Loop time of 5.41591 on 1 procs for 547 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 = -456.789396519 -456.79135511 -456.79135511 Force two-norm initial, final = 1.01578 9.9738e-09 Force max component initial, final = 0.693281 3.23701e-09 Final line search alpha, max atom move = 1 3.23701e-09 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2411 | 4.2411 | 4.2411 | 0.0 | 78.31 Neigh | 0.32632 | 0.32632 | 0.32632 | 0.0 | 6.03 Comm | 0.34179 | 0.34179 | 0.34179 | 0.0 | 6.31 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.001106 | 0.001106 | 0.001106 | 0.0 | 0.02 Other | | 0.5054 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821953 -456.6518 -456.6518 248.42184 143.66122 -722.73332 1324.3376 -456.6518 0 822000 -456.65595 -456.65595 -78.060852 -20.930537 -120.55566 -92.696355 -456.65595 0 822100 -456.65611 -456.65611 5.1321715 15.833717 -0.61756817 0.1803661 -456.65611 0 822200 -456.65611 -456.65611 0.21104192 1.8090114 -1.4642317 0.28834604 -456.65611 0 822300 -456.65611 -456.65611 -0.64495992 -0.74988083 -0.30615405 -0.87884489 -456.65611 0 822400 -456.65611 -456.65611 0.07519625 -0.068837017 0.16275034 0.13167543 -456.65611 0 822426 -456.65611 -456.65611 0.059378001 0.064844 0.068103932 0.04518607 -456.65611 0 Loop time of 4.78851 on 1 procs for 473 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 = -456.65180175 -456.656111345 -456.656111345 Force two-norm initial, final = 1.29402 8.55002e-05 Force max component initial, final = 1.08259 5.56935e-05 Final line search alpha, max atom move = 1 5.56935e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8133 | 3.8133 | 3.8133 | 0.0 | 79.63 Neigh | 0.37756 | 0.37756 | 0.37756 | 0.0 | 7.88 Comm | 0.14699 | 0.14699 | 0.14699 | 0.0 | 3.07 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.021366 | 0.021366 | 0.021366 | 0.0 | 0.45 Other | | 0.4291 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4794 ave 4794 max 4794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822426 -456.47447 -456.47447 369.82928 -21.347647 -614.89567 1745.7312 -456.47447 0 822500 -456.48187 -456.48187 -13.917305 -52.25313 -26.181729 36.682944 -456.48187 0 822600 -456.482 -456.482 -0.52802877 2.6304499 -3.3302577 -0.88427846 -456.482 0 822700 -456.48201 -456.48201 0.34875661 0.85639016 1.1350929 -0.94521322 -456.48201 0 822800 -456.48201 -456.48201 0.11045129 0.079722565 -0.79254047 1.0441718 -456.48201 0 822900 -456.48201 -456.48201 0.00016338249 -0.0023347619 0.002387912 0.00043699739 -456.48201 0 823000 -456.48201 -456.48201 -5.870402e-05 -4.0321193e-05 -2.2761798e-05 -0.00011302907 -456.48201 0 823100 -456.48201 -456.48201 -1.9973366e-07 -1.1465256e-06 2.7135213e-07 2.7597251e-07 -456.48201 0 823200 -456.48201 -456.48201 -1.3318642e-07 -1.2026425e-07 -2.2034438e-07 -5.8950621e-08 -456.48201 0 823219 -456.48201 -456.48201 2.3429869e-08 2.0350601e-08 1.2211647e-08 3.7727357e-08 -456.48201 0 Loop time of 7.9923 on 1 procs for 793 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 = -456.474465474 -456.482007583 -456.482007583 Force two-norm initial, final = 1.58928 4.53839e-11 Force max component initial, final = 1.42727 3.08373e-11 Final line search alpha, max atom move = 1 3.08373e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5306 | 6.5306 | 6.5306 | 0.0 | 81.71 Neigh | 0.60517 | 0.60517 | 0.60517 | 0.0 | 7.57 Comm | 0.25967 | 0.25967 | 0.25967 | 0.0 | 3.25 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.00 Modify | 0.0015287 | 0.0015287 | 0.0015287 | 0.0 | 0.02 Other | | 0.595 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 111 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823219 -456.27116 -456.27116 433.73208 -235.11137 -513.76307 2050.0707 -456.27116 0 823300 -456.28091 -456.28091 -0.40857096 -1.3052979 -10.132093 10.211678 -456.28091 0 823400 -456.28104 -456.28104 -14.803916 7.399782 -35.820967 -15.990564 -456.28104 0 823500 -456.28104 -456.28104 -3.4340062 -0.067872995 -5.326541 -4.9076045 -456.28104 0 823600 -456.28104 -456.28104 0.9397363 1.7571168 2.0430519 -0.98095978 -456.28104 0 823700 -456.28104 -456.28104 0.031053847 0.027137045 0.01625214 0.049772358 -456.28104 0 823789 -456.28104 -456.28104 -0.0014556122 -0.0035258185 -0.0077551208 0.0069141027 -456.28104 0 Loop time of 5.83697 on 1 procs for 570 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 = -456.271159714 -456.281039465 -456.281039465 Force two-norm initial, final = 1.82852 9.04525e-06 Force max component initial, final = 1.67654 6.34483e-06 Final line search alpha, max atom move = 1 6.34483e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6452 | 4.6452 | 4.6452 | 0.0 | 79.58 Neigh | 0.392 | 0.392 | 0.392 | 0.0 | 6.72 Comm | 0.24806 | 0.24806 | 0.24806 | 0.0 | 4.25 Output | 0.020588 | 0.020588 | 0.020588 | 0.0 | 0.35 Modify | 0.021621 | 0.021621 | 0.021621 | 0.0 | 0.37 Other | | 0.5095 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823789 -456.05611 -456.05611 560.72768 -273.70265 -364.74486 2320.6306 -456.05611 0 823800 -456.06548 -456.06548 -552.74845 -320.11997 -791.6386 -546.48678 -456.06548 0 823900 -456.06769 -456.06769 5.9061936 4.3573011 -0.51328698 13.874567 -456.06769 0 824000 -456.06771 -456.06771 -1.3508197 -3.2144743 0.26984028 -1.107825 -456.06771 0 824100 -456.06771 -456.06771 -0.90756943 -0.84376528 -0.014296385 -1.8646466 -456.06771 0 824200 -456.06771 -456.06771 -0.062737625 0.95853644 -0.01462295 -1.1321264 -456.06771 0 824276 -456.06771 -456.06771 -0.01822443 -0.01985089 0.0008207326 -0.035643134 -456.06771 0 Loop time of 5.0338 on 1 procs for 487 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 = -456.056106204 -456.067710662 -456.067710662 Force two-norm initial, final = 2.0311 3.42221e-05 Force max component initial, final = 1.89851 2.91544e-05 Final line search alpha, max atom move = 1 2.91544e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0259 | 4.0259 | 4.0259 | 0.0 | 79.98 Neigh | 0.48607 | 0.48607 | 0.48607 | 0.0 | 9.66 Comm | 0.13305 | 0.13305 | 0.13305 | 0.0 | 2.64 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.02 Other | | 0.3876 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824276 -455.84005 -455.84005 539.0855 -429.85885 -338.76315 2385.8785 -455.84005 0 824300 -455.85057 -455.85057 -21.561608 11.361624 -68.726614 -7.3198334 -455.85057 0 824400 -455.85165 -455.85165 26.867724 33.508074 4.2310792 42.864018 -455.85165 0 824500 -455.85165 -455.85165 -0.1305955 -0.3112216 -0.33448421 0.2539193 -455.85165 0 824600 -455.85165 -455.85165 0.092719139 -0.01292822 0.15411029 0.13697535 -455.85165 0 824700 -455.85165 -455.85165 -0.0003757759 -0.000752072 0.00032939305 -0.00070464875 -455.85165 0 824800 -455.85165 -455.85165 -7.058116e-06 -7.1033054e-05 -6.1686501e-05 0.00011154521 -455.85165 0 824900 -455.85165 -455.85165 -1.6970784e-07 -3.1660352e-07 -3.4953015e-08 -1.5756698e-07 -455.85165 0 825000 -455.85165 -455.85165 -7.034924e-09 -8.9389332e-09 -9.0458856e-09 -3.1199531e-09 -455.85165 0 825024 -455.85165 -455.85165 -2.4533604e-09 -4.1040249e-09 2.857678e-09 -6.1137343e-09 -455.85165 0 Loop time of 7.45656 on 1 procs for 748 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 = -455.840051583 -455.851654167 -455.851654167 Force two-norm initial, final = 2.09963 7.43539e-12 Force max component initial, final = 1.95264 5.00265e-12 Final line search alpha, max atom move = 1 5.00265e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9599 | 5.9599 | 5.9599 | 0.0 | 79.93 Neigh | 0.53658 | 0.53658 | 0.53658 | 0.0 | 7.20 Comm | 0.36999 | 0.36999 | 0.36999 | 0.0 | 4.96 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0014503 | 0.0014503 | 0.0014503 | 0.0 | 0.02 Other | | 0.5883 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 Neighbor list builds = 93 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825024 -455.63139 -455.63139 496.61797 -584.85089 -215.05202 2289.7568 -455.63139 0 825100 -455.6419 -455.6419 -97.217508 -126.27703 -87.796121 -77.579374 -455.6419 0 825200 -455.64204 -455.64204 -12.899008 -22.383287 -7.6445702 -8.6691651 -455.64204 0 825300 -455.64205 -455.64205 2.8238457 3.9209705 3.0440052 1.5065615 -455.64205 0 825400 -455.64205 -455.64205 0.049986578 1.172783 -2.1458558 1.1230325 -455.64205 0 825500 -455.64205 -455.64205 0.28931074 0.39643901 0.24015481 0.2313384 -455.64205 0 825600 -455.64205 -455.64205 -0.0043029032 -0.0026757046 0.00031253685 -0.010545542 -455.64205 0 825610 -455.64205 -455.64205 -0.0013434127 -0.0029991182 -0.008492715 0.0074615952 -455.64205 0 Loop time of 5.79146 on 1 procs for 586 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.631387335 -455.642046828 -455.642046828 Force two-norm initial, final = 2.03661 1.96613e-05 Force max component initial, final = 1.87466 6.95514e-06 Final line search alpha, max atom move = 1 6.95514e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7017 | 4.7017 | 4.7017 | 0.0 | 81.18 Neigh | 0.33036 | 0.33036 | 0.33036 | 0.0 | 5.70 Comm | 0.19733 | 0.19733 | 0.19733 | 0.0 | 3.41 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.017459 | 0.017459 | 0.017459 | 0.0 | 0.30 Other | | 0.5445 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825610 -455.63421 -455.63421 16.228541 -1.6447309 -35.238294 85.568648 -455.63421 0 825700 -455.63422 -455.63422 0.14864302 0.20136648 0.026178805 0.21838377 -455.63422 0 825800 -455.63422 -455.63422 0.0048365704 -0.0093065935 -0.0021568076 0.025973112 -455.63422 0 825900 -455.63422 -455.63422 3.922684e-06 -1.5476527e-05 2.4824138e-05 2.4204408e-06 -455.63422 0 826000 -455.63422 -455.63422 1.7345509e-08 5.0198114e-08 -8.2940904e-08 8.4779317e-08 -455.63422 0 826100 -455.63422 -455.63422 2.5259205e-08 -5.3676744e-08 4.2448382e-08 8.7005978e-08 -455.63422 0 826200 -455.63422 -455.63422 -1.8786761e-09 -1.3283599e-08 2.0652563e-09 5.5823146e-09 -455.63422 0 826207 -455.63422 -455.63422 -1.7748013e-09 -1.0988684e-09 -3.9445182e-09 -2.8101738e-10 -455.63422 0 Loop time of 5.59909 on 1 procs for 597 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 = -455.63420667 -455.634222278 -455.634222278 Force two-norm initial, final = 0.0791619 4.50903e-12 Force max component initial, final = 0.07008 3.23059e-12 Final line search alpha, max atom move = 1 3.23059e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5111 | 4.5111 | 4.5111 | 0.0 | 80.57 Neigh | 0.028628 | 0.028628 | 0.028628 | 0.0 | 0.51 Comm | 0.24719 | 0.24719 | 0.24719 | 0.0 | 4.41 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.01748 | 0.01748 | 0.01748 | 0.0 | 0.31 Other | | 0.7945 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826207 -455.42739 -455.42739 442.65076 -632.883 -215.05447 2175.8898 -455.42739 0 826300 -455.43695 -455.43695 28.699206 88.215908 89.132794 -91.251083 -455.43695 0 826400 -455.43703 -455.43703 -6.3517742 -14.982539 -6.8830376 2.8102541 -455.43703 0 826500 -455.43703 -455.43703 -2.3168998 2.2059373 -1.1547302 -8.0019064 -455.43703 0 826600 -455.43703 -455.43703 -0.31366976 -0.05404627 -0.4362455 -0.45071752 -455.43703 0 826700 -455.43703 -455.43703 -0.13777228 0.41257471 -0.40017748 -0.42571408 -455.43703 0 826800 -455.43703 -455.43703 -0.020373784 0.0027255677 -0.05012363 -0.013723289 -455.43703 0 826900 -455.43703 -455.43703 0.065324564 0.0094966849 0.076241287 0.11023572 -455.43703 0 827000 -455.43703 -455.43703 0.00016353284 0.00027201088 6.2992018e-05 0.00015559561 -455.43703 0 827100 -455.43703 -455.43703 2.8280594e-07 -1.2996402e-07 -2.5417695e-07 1.2325588e-06 -455.43703 0 827200 -455.43703 -455.43703 -8.0708674e-09 -1.8192221e-08 -1.6682553e-08 1.0662173e-08 -455.43703 0 827229 -455.43703 -455.43703 -9.445726e-10 2.9546257e-09 -5.1632414e-09 -6.2510211e-10 -455.43703 0 Loop time of 10.3118 on 1 procs for 1022 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.427389074 -455.437029585 -455.437029585 Force two-norm initial, final = 1.95023 7.9234e-12 Force max component initial, final = 1.78206 4.22991e-12 Final line search alpha, max atom move = 1 4.22991e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3692 | 8.3692 | 8.3692 | 0.0 | 81.16 Neigh | 0.7744 | 0.7744 | 0.7744 | 0.0 | 7.51 Comm | 0.27787 | 0.27787 | 0.27787 | 0.0 | 2.69 Output | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.00 Modify | 0.0020599 | 0.0020599 | 0.0020599 | 0.0 | 0.02 Other | | 0.8879 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 146 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827229 -455.25512 -455.25512 610.84115 -264.43472 -90.421374 2187.3795 -455.25512 0 827300 -455.26485 -455.26485 -8.1188127 -35.352633 15.153736 -4.1575418 -455.26485 0 827400 -455.26512 -455.26512 6.2095358 0.95091015 -7.3258566 25.003554 -455.26512 0 827500 -455.26513 -455.26513 -2.7438494 -7.6780514 -3.6291258 3.0756289 -455.26513 0 827600 -455.26514 -455.26514 -1.9288358 -1.7313466 0.8185483 -4.873709 -455.26514 0 827700 -455.26514 -455.26514 -0.25491544 0.94284704 -0.37394123 -1.3336521 -455.26514 0 827800 -455.26514 -455.26514 -0.0069371839 -0.006125976 -0.0062628036 -0.0084227721 -455.26514 0 827900 -455.26514 -455.26514 0.00014467086 -9.6658218e-05 0.00022202295 0.00030864785 -455.26514 0 828000 -455.26514 -455.26514 3.0838885e-07 5.3118908e-07 3.5698278e-07 3.69947e-08 -455.26514 0 828029 -455.26514 -455.26514 8.7463199e-08 2.5865658e-07 -3.9773473e-08 4.350649e-08 -455.26514 0 Loop time of 8.21001 on 1 procs for 800 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.255121978 -455.265136384 -455.265136384 Force two-norm initial, final = 1.8831 2.29902e-10 Force max component initial, final = 1.79209 2.12068e-10 Final line search alpha, max atom move = 1 2.12068e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5625 | 6.5625 | 6.5625 | 0.0 | 79.93 Neigh | 0.77349 | 0.77349 | 0.77349 | 0.0 | 9.42 Comm | 0.26687 | 0.26687 | 0.26687 | 0.0 | 3.25 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.001621 | 0.001621 | 0.001621 | 0.0 | 0.02 Other | | 0.6053 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 146 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828029 -455.115 -455.115 385.37769 -526.04295 -73.339324 1755.5153 -455.115 0 828100 -455.12114 -455.12114 -37.211636 -1.2710744 11.611403 -121.97524 -455.12114 0 828200 -455.12121 -455.12121 3.6404017 -0.21492 5.7596048 5.3765203 -455.12121 0 828300 -455.12121 -455.12121 -0.47401366 -0.72509222 -2.8546757 2.1577269 -455.12121 0 828400 -455.12121 -455.12121 0.10378377 0.025416535 0.10664229 0.17929248 -455.12121 0 828500 -455.12121 -455.12121 0.010053493 0.022654916 -0.018182446 0.02568801 -455.12121 0 828600 -455.12121 -455.12121 5.1066429e-05 -2.1624487e-05 0.00028102367 -0.0001061999 -455.12121 0 828700 -455.12121 -455.12121 8.0627552e-05 -8.455366e-07 0.00011195344 0.00013077476 -455.12121 0 828800 -455.12121 -455.12121 -1.3208742e-08 -2.3533647e-08 -2.4802539e-08 8.7099593e-09 -455.12121 0 828900 -455.12121 -455.12121 -1.5241288e-08 3.6785416e-09 -2.1573997e-08 -2.7828408e-08 -455.12121 0 Loop time of 8.47249 on 1 procs for 871 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.115004945 -455.121214776 -455.121214776 Force two-norm initial, final = 1.56667 3.15205e-11 Force max component initial, final = 1.43916 2.28113e-11 Final line search alpha, max atom move = 1 2.28113e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8887 | 6.8887 | 6.8887 | 0.0 | 81.31 Neigh | 0.41921 | 0.41921 | 0.41921 | 0.0 | 4.95 Comm | 0.35544 | 0.35544 | 0.35544 | 0.0 | 4.20 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0017462 | 0.0017462 | 0.0017462 | 0.0 | 0.02 Other | | 0.8071 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24975 Ave neighs/atom = 215.302 Neighbor list builds = 77 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828900 -454.99892 -454.99892 264.89367 -481.29861 -102.39318 1378.3728 -454.99892 0 829000 -455.00258 -455.00258 -19.740191 -42.475838 -12.621902 -4.1228317 -455.00258 0 829100 -455.0026 -455.0026 1.8874655 -0.020976775 4.1874009 1.4959722 -455.0026 0 829200 -455.0026 -455.0026 0.5996605 0.3251961 0.97102012 0.50276528 -455.0026 0 829300 -455.0026 -455.0026 3.3117082 4.5699431 2.3863583 2.9788233 -455.0026 0 829384 -455.0026 -455.0026 0.0042614425 0.0059138205 0.0027655166 0.0041049905 -455.0026 0 Loop time of 4.8094 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 = -454.998924004 -455.00259885 -455.00259885 Force two-norm initial, final = 1.25172 8.80131e-06 Force max component initial, final = 1.13034 4.85129e-06 Final line search alpha, max atom move = 1 4.85129e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7234 | 3.7234 | 3.7234 | 0.0 | 77.42 Neigh | 0.32776 | 0.32776 | 0.32776 | 0.0 | 6.82 Comm | 0.18393 | 0.18393 | 0.18393 | 0.0 | 3.82 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.02 Other | | 0.5732 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829384 -454.90892 -454.90892 204.46292 -377.25789 -74.425978 1065.0726 -454.90892 0 829400 -454.91078 -454.91078 85.990827 13.635942 102.02111 142.31543 -454.91078 0 829500 -454.9111 -454.9111 -8.8761834 15.57605 8.6795907 -50.884191 -454.9111 0 829600 -454.91111 -454.91111 2.3109447 1.6420817 0.86882706 4.4219254 -454.91111 0 829700 -454.91111 -454.91111 -0.3587785 -0.98418181 -0.060361763 -0.031791932 -454.91111 0 829800 -454.91111 -454.91111 0.12250061 0.24598807 -0.091955768 0.21346952 -454.91111 0 829900 -454.91111 -454.91111 0.058761701 0.035059897 0.095285228 0.045939977 -454.91111 0 830000 -454.91111 -454.91111 0.017220807 0.021433028 0.043558457 -0.013329065 -454.91111 0 830100 -454.91111 -454.91111 0.025027474 0.02254993 0.024151457 0.028381036 -454.91111 0 830200 -454.91111 -454.91111 -1.9925047e-07 1.4249466e-06 -2.2898459e-06 2.6714784e-07 -454.91111 0 830300 -454.91111 -454.91111 1.0222564e-07 6.4161292e-08 1.3438953e-07 1.0812611e-07 -454.91111 0 830370 -454.91111 -454.91111 5.5817223e-09 -2.1055318e-08 -2.0389061e-08 5.8189546e-08 -454.91111 0 Loop time of 9.44473 on 1 procs for 986 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.908920971 -454.91110861 -454.91110861 Force two-norm initial, final = 0.968165 5.6671e-11 Force max component initial, final = 0.873597 4.77255e-11 Final line search alpha, max atom move = 1 4.77255e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0297 | 8.0297 | 8.0297 | 0.0 | 85.02 Neigh | 0.26608 | 0.26608 | 0.26608 | 0.0 | 2.82 Comm | 0.24545 | 0.24545 | 0.24545 | 0.0 | 2.60 Output | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.00 Modify | 0.0019522 | 0.0019522 | 0.0019522 | 0.0 | 0.02 Other | | 0.9012 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830370 -454.84706 -454.84706 140.60375 -260.32436 -50.941869 733.07748 -454.84706 0 830400 -454.84804 -454.84804 16.277177 75.421453 -138.30996 111.72004 -454.84804 0 830500 -454.84811 -454.84811 0.71933739 -0.002985525 -5.0032317 7.1642294 -454.84811 0 830600 -454.84811 -454.84811 -0.097380645 -0.35248451 -0.46504308 0.52538565 -454.84811 0 830700 -454.84811 -454.84811 -0.032515749 -0.040971555 -0.036776013 -0.01979968 -454.84811 0 830800 -454.84811 -454.84811 0.00021585093 -0.00052807224 0.00091927454 0.00025635048 -454.84811 0 830841 -454.84811 -454.84811 -0.00012684966 -8.4763813e-05 -0.00011037522 -0.00018540993 -454.84811 0 Loop time of 4.68254 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 = -454.847063047 -454.848106434 -454.848106434 Force two-norm initial, final = 0.666616 1.93262e-07 Force max component initial, final = 0.601384 1.52096e-07 Final line search alpha, max atom move = 1 1.52096e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8727 | 3.8727 | 3.8727 | 0.0 | 82.70 Neigh | 0.28272 | 0.28272 | 0.28272 | 0.0 | 6.04 Comm | 0.20703 | 0.20703 | 0.20703 | 0.0 | 4.42 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.00 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.02 Other | | 0.319 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830841 -454.81409 -454.81409 74.978799 -135.76629 -30.45065 391.15334 -454.81409 0 830900 -454.81439 -454.81439 -5.017705 -8.5638702 -2.7730159 -3.7162287 -454.81439 0 831000 -454.8144 -454.8144 1.7209144 5.3329205 1.5099251 -1.6801023 -454.8144 0 831100 -454.8144 -454.8144 0.077507411 0.15207066 -0.0022982969 0.082749865 -454.8144 0 831200 -454.8144 -454.8144 0.0072173139 0.011083627 0.0036796424 0.0068886723 -454.8144 0 831300 -454.8144 -454.8144 5.8349636e-06 -0.00016624502 -0.00012850211 0.00031225202 -454.8144 0 831383 -454.8144 -454.8144 -2.701084e-07 4.7763195e-07 -5.4288399e-07 -7.4507314e-07 -454.8144 0 Loop time of 5.20443 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 = -454.814091377 -454.814401183 -454.814401183 Force two-norm initial, final = 0.355593 8.6178e-10 Force max component initial, final = 0.320921 6.11281e-10 Final line search alpha, max atom move = 1 6.11281e-10 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2724 | 4.2724 | 4.2724 | 0.0 | 82.09 Neigh | 0.18364 | 0.18364 | 0.18364 | 0.0 | 3.53 Comm | 0.1642 | 0.1642 | 0.1642 | 0.0 | 3.16 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.02 Other | | 0.5829 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24966 ave 24966 max 24966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24966 Ave neighs/atom = 215.224 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831383 -454.81036 -454.81036 8.9285783 -8.1897457 -11.600497 46.575977 -454.81036 0 831400 -454.81038 -454.81038 3.3440297 -4.1883399 20.239551 -6.0191217 -454.81038 0 831500 -454.81038 -454.81038 1.7872392 -0.54810558 2.5663283 3.3434948 -454.81038 0 831600 -454.81038 -454.81038 -1.2229322 -0.86238077 0.022423751 -2.8288397 -454.81038 0 831700 -454.81038 -454.81038 -0.6472725 0.37704388 -1.7218266 -0.59703478 -454.81038 0 831800 -454.81038 -454.81038 -0.01362263 -0.094409149 -0.045372639 0.0989139 -454.81038 0 831900 -454.81038 -454.81038 -0.00022808187 -0.0011833097 -0.00088630736 0.0013853714 -454.81038 0 831925 -454.81038 -454.81038 5.0319983e-05 -0.00011132069 -7.5871631e-05 0.00033815227 -454.81038 0 Loop time of 5.0834 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 = -454.810358004 -454.810379279 -454.810379279 Force two-norm initial, final = 0.0480982 3.22704e-07 Force max component initial, final = 0.0382155 2.77453e-07 Final line search alpha, max atom move = 1 2.77453e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4224 | 4.4224 | 4.4224 | 0.0 | 87.00 Neigh | 0.048971 | 0.048971 | 0.048971 | 0.0 | 0.96 Comm | 0.14248 | 0.14248 | 0.14248 | 0.0 | 2.80 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.021443 | 0.021443 | 0.021443 | 0.0 | 0.42 Other | | 0.4478 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24966 ave 24966 max 24966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24966 Ave neighs/atom = 215.224 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831925 -454.83589 -454.83589 -56.385117 118.26075 6.877537 -294.29363 -454.83589 0 832000 -454.83607 -454.83607 -6.9015439 -15.009792 -4.7469209 -0.94791851 -454.83607 0 832100 -454.83607 -454.83607 -1.6453205 -1.3775745 -3.0985926 -0.45979451 -454.83607 0 832200 -454.83607 -454.83607 -1.3208943 -2.7392269 -0.45663175 -0.76682422 -454.83607 0 832300 -454.83607 -454.83607 1.1427969 1.0360175 1.1517542 1.2406191 -454.83607 0 832400 -454.83607 -454.83607 -0.0048375563 -0.0068922086 -0.0074480056 -0.00017245475 -454.83607 0 832500 -454.83607 -454.83607 -1.9452585e-05 -3.0377573e-05 1.6597832e-05 -4.4578014e-05 -454.83607 0 832600 -454.83607 -454.83607 4.5011244e-06 5.8510051e-06 7.9377346e-06 -2.8536662e-07 -454.83607 0 832602 -454.83607 -454.83607 -1.133113e-07 7.5883418e-07 -7.3904574e-07 -3.5972235e-07 -454.83607 0 Loop time of 6.53947 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 = -454.835886905 -454.836072777 -454.836072777 Force two-norm initial, final = 0.271774 1.19571e-09 Force max component initial, final = 0.241469 6.22578e-10 Final line search alpha, max atom move = 1 6.22578e-10 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4545 | 5.4545 | 5.4545 | 0.0 | 83.41 Neigh | 0.18975 | 0.18975 | 0.18975 | 0.0 | 2.90 Comm | 0.1761 | 0.1761 | 0.1761 | 0.0 | 2.69 Output | 0.020695 | 0.020695 | 0.020695 | 0.0 | 0.32 Modify | 0.0013607 | 0.0013607 | 0.0013607 | 0.0 | 0.02 Other | | 0.6971 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832602 -454.89038 -454.89038 -119.86541 239.64757 26.221168 -625.46498 -454.89038 0 832700 -454.89115 -454.89115 18.315519 21.913198 -22.547552 55.580911 -454.89115 0 832800 -454.89117 -454.89117 -0.98145658 -2.6427189 -0.17421424 -0.12743661 -454.89117 0 832900 -454.89117 -454.89117 -0.8988805 -2.6264852 -2.23808 2.1679238 -454.89117 0 833000 -454.89117 -454.89117 0.047229501 -0.026493579 0.21565814 -0.047476055 -454.89117 0 833093 -454.89117 -454.89117 -0.0026984063 0.0091279443 -0.0078813401 -0.0093418232 -454.89117 0 Loop time of 5.13126 on 1 procs for 491 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 = -454.890378228 -454.891166816 -454.891166816 Force two-norm initial, final = 0.572838 1.25867e-05 Force max component initial, final = 0.513173 7.66492e-06 Final line search alpha, max atom move = 1 7.66492e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9482 | 3.9482 | 3.9482 | 0.0 | 76.94 Neigh | 0.55419 | 0.55419 | 0.55419 | 0.0 | 10.80 Comm | 0.12992 | 0.12992 | 0.12992 | 0.0 | 2.53 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.02 Other | | 0.4978 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24963 ave 24963 max 24963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24963 Ave neighs/atom = 215.198 Neighbor list builds = 107 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833093 -454.97316 -454.97316 -180.37197 352.00099 47.682378 -940.79928 -454.97316 0 833100 -454.97439 -454.97439 59.553671 -44.642414 108.3159 114.98753 -454.97439 0 833200 -454.97493 -454.97493 -3.8152781 4.7689367 -7.9699827 -8.2447883 -454.97493 0 833300 -454.97495 -454.97495 0.5124256 -0.83390343 1.9451519 0.42602829 -454.97495 0 833400 -454.97495 -454.97495 0.79607827 2.3188414 -0.7108165 0.78020991 -454.97495 0 833500 -454.97495 -454.97495 0.13225953 0.41802033 -0.26138358 0.24014185 -454.97495 0 833600 -454.97495 -454.97495 6.9372175e-05 9.234951e-06 -0.00012122291 0.00032010449 -454.97495 0 833700 -454.97495 -454.97495 3.7898265e-06 1.8578227e-05 -1.4226324e-05 7.0175764e-06 -454.97495 0 833790 -454.97495 -454.97495 1.256656e-07 1.2189059e-07 1.6259454e-07 9.2511664e-08 -454.97495 0 Loop time of 6.92691 on 1 procs for 697 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 = -454.97315598 -454.97494675 -454.97494675 Force two-norm initial, final = 0.859291 2.31302e-10 Force max component initial, final = 0.771818 1.33376e-10 Final line search alpha, max atom move = 1 1.33376e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5673 | 5.5673 | 5.5673 | 0.0 | 80.37 Neigh | 0.4378 | 0.4378 | 0.4378 | 0.0 | 6.32 Comm | 0.34735 | 0.34735 | 0.34735 | 0.0 | 5.01 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0013752 | 0.0013752 | 0.0013752 | 0.0 | 0.02 Other | | 0.5729 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833790 -455.08358 -455.08358 -427.41914 251.34221 58.312238 -1591.9119 -455.08358 0 833800 -455.0865 -455.0865 -4.1339194 427.4334 -523.84522 84.010054 -455.0865 0 833900 -455.0879 -455.0879 -5.4236792 -7.0164722 0.6262555 -9.8808208 -455.0879 0 834000 -455.08792 -455.08792 -0.52515207 -0.71142338 -1.7552063 0.89117347 -455.08792 0 834100 -455.08793 -455.08793 0.52430285 1.3829407 -0.73273316 0.92270097 -455.08793 0 834200 -455.08793 -455.08793 -0.48514429 -0.38482213 0.12714485 -1.1977556 -455.08793 0 834300 -455.08793 -455.08793 0.49453976 0.55619287 0.67303497 0.25439145 -455.08793 0 834400 -455.08793 -455.08793 0.40776286 0.91620471 0.34251998 -0.035436108 -455.08793 0 834500 -455.08793 -455.08793 0.00039601768 -0.0019611821 0.0091386159 -0.0059893808 -455.08793 0 834600 -455.08793 -455.08793 -0.0001460863 -0.0039026586 0.0032207689 0.00024363082 -455.08793 0 834700 -455.08793 -455.08793 -1.6312131e-05 -0.00010153331 0.0003498408 -0.00029724388 -455.08793 0 834800 -455.08793 -455.08793 -1.8620108e-07 3.5342649e-08 1.8682717e-07 -7.8077307e-07 -455.08793 0 834900 -455.08793 -455.08793 8.4544714e-08 2.8884966e-07 7.9363114e-08 -1.1457863e-07 -455.08793 0 835000 -455.08793 -455.08793 2.2660544e-08 4.2305095e-08 1.6616762e-08 9.0597753e-09 -455.08793 0 835100 -455.08793 -455.08793 1.794042e-09 7.8891561e-09 -4.0042467e-09 1.4972165e-09 -455.08793 0 835200 -455.08793 -455.08793 1.6632472e-08 -1.0532107e-09 3.2853629e-08 1.8096997e-08 -455.08793 0 835249 -455.08793 -455.08793 1.3366111e-09 -7.4742701e-09 -3.4534777e-09 1.4937581e-08 -455.08793 0 Loop time of 14.1474 on 1 procs for 1459 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.083584788 -455.087934392 -455.087934392 Force two-norm initial, final = 1.36536 1.50527e-11 Force max component initial, final = 1.30579 1.22533e-11 Final line search alpha, max atom move = 1 1.22533e-11 Iterations, force evaluations = 1459 2918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.046 | 12.046 | 12.046 | 0.0 | 85.15 Neigh | 0.5037 | 0.5037 | 0.5037 | 0.0 | 3.56 Comm | 0.33798 | 0.33798 | 0.33798 | 0.0 | 2.39 Output | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.00 Modify | 0.0027924 | 0.0027924 | 0.0027924 | 0.0 | 0.02 Other | | 1.256 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 116 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835249 -455.22536 -455.22536 -492.01105 324.6544 87.483869 -1888.1714 -455.22536 0 835300 -455.23124 -455.23124 49.670421 30.365696 2.4866736 116.15889 -455.23124 0 835400 -455.23147 -455.23147 11.244236 3.5176779 0.48243753 29.732593 -455.23147 0 835500 -455.23149 -455.23149 -0.69450678 -0.30101396 -0.95555904 -0.82694735 -455.23149 0 835600 -455.23149 -455.23149 0.44495314 0.63125784 0.31883817 0.3847634 -455.23149 0 835700 -455.23149 -455.23149 0.0035242945 -0.020017552 0.043340203 -0.012749767 -455.23149 0 835800 -455.23149 -455.23149 -0.010393088 -0.003422849 -0.010599964 -0.017156451 -455.23149 0 835900 -455.23149 -455.23149 -4.7391653e-05 -2.7953641e-05 -6.7611499e-05 -4.6609819e-05 -455.23149 0 835904 -455.23149 -455.23149 -5.9583041e-05 -5.8839264e-05 -6.0228784e-05 -5.9681075e-05 -455.23149 0 Loop time of 6.78342 on 1 procs for 655 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 = -455.225362466 -455.23149086 -455.23149086 Force two-norm initial, final = 1.62521 1.15119e-07 Force max component initial, final = 1.54829 4.93704e-08 Final line search alpha, max atom move = 1 4.93704e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4254 | 5.4254 | 5.4254 | 0.0 | 79.98 Neigh | 0.60759 | 0.60759 | 0.60759 | 0.0 | 8.96 Comm | 0.21786 | 0.21786 | 0.21786 | 0.0 | 3.21 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0012863 | 0.0012863 | 0.0012863 | 0.0 | 0.02 Other | | 0.531 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 126 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835904 -455.39596 -455.39596 -426.0143 411.47873 130.27416 -1819.7958 -455.39596 0 836000 -455.40269 -455.40269 63.403002 52.46179 95.040574 42.706643 -455.40269 0 836100 -455.40282 -455.40282 -5.7919099 -10.122909 -0.14567877 -7.1071416 -455.40282 0 836200 -455.40282 -455.40282 -3.7196149 -4.2832203 -4.8173301 -2.0582945 -455.40282 0 836300 -455.40282 -455.40282 -0.17375294 -0.8250095 1.0109836 -0.70723291 -455.40282 0 836400 -455.40282 -455.40282 -0.0041024783 -0.0059749937 -0.0063464062 1.3964961e-05 -455.40282 0 836500 -455.40282 -455.40282 7.9408915e-05 7.0566312e-05 0.00010597243 6.1688006e-05 -455.40282 0 836600 -455.40282 -455.40282 -3.1271527e-06 -4.8687462e-06 -5.9354633e-06 1.4227513e-06 -455.40282 0 836647 -455.40282 -455.40282 -1.3536921e-05 -1.2261543e-05 -1.4269309e-05 -1.4079912e-05 -455.40282 0 Loop time of 7.47633 on 1 procs for 743 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.395961789 -455.402820572 -455.402820572 Force two-norm initial, final = 1.60153 1.92927e-08 Force max component initial, final = 1.49166 1.16931e-08 Final line search alpha, max atom move = 1 1.16931e-08 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8675 | 5.8675 | 5.8675 | 0.0 | 78.48 Neigh | 0.57392 | 0.57392 | 0.57392 | 0.0 | 7.68 Comm | 0.2446 | 0.2446 | 0.2446 | 0.0 | 3.27 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0014164 | 0.0014164 | 0.0014164 | 0.0 | 0.02 Other | | 0.7886 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 102 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836647 -455.58892 -455.58892 -472.36399 415.35664 173.93166 -2006.3803 -455.58892 0 836700 -455.59711 -455.59711 32.903358 4.5299594 139.48284 -45.30272 -455.59711 0 836800 -455.59748 -455.59748 2.4492534 -4.6405948 24.373255 -12.3849 -455.59748 0 836900 -455.59748 -455.59748 -0.89977369 1.8936674 4.8899543 -9.4829428 -455.59748 0 837000 -455.59748 -455.59748 -2.5925792 -11.372685 -3.4585359 7.0534833 -455.59748 0 837100 -455.59748 -455.59748 -0.00057427065 -0.0019515495 -0.0042056602 0.0044343977 -455.59748 0 837136 -455.59748 -455.59748 -0.00040710799 0.0022346617 -0.0027597398 -0.00069624595 -455.59748 0 Loop time of 5.14707 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 = -455.588922135 -455.597484264 -455.597484264 Force two-norm initial, final = 1.76215 3.01795e-06 Force max component initial, final = 1.64407 2.26068e-06 Final line search alpha, max atom move = 1 2.26068e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.043 | 4.043 | 4.043 | 0.0 | 78.55 Neigh | 0.56141 | 0.56141 | 0.56141 | 0.0 | 10.91 Comm | 0.15023 | 0.15023 | 0.15023 | 0.0 | 2.92 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.02 Other | | 0.3913 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837136 -455.79786 -455.79786 -435.76318 561.48829 235.74229 -2104.5201 -455.79786 0 837200 -455.80723 -455.80723 -26.970314 48.234136 -126.84907 -2.2960071 -455.80723 0 837300 -455.80758 -455.80758 -3.2931822 -15.864821 -37.01151 42.996785 -455.80758 0 837400 -455.8076 -455.8076 4.8554682 0.028482813 8.0160416 6.5218804 -455.8076 0 837500 -455.8076 -455.8076 1.5873656 -0.35564667 2.1906543 2.9270892 -455.8076 0 837600 -455.8076 -455.8076 -0.29952745 -2.0838697 1.0803704 0.10491698 -455.8076 0 837700 -455.8076 -455.8076 0.014095879 0.14290809 0.40830256 -0.50892301 -455.8076 0 837800 -455.8076 -455.8076 -0.09035111 -0.080472675 -0.25250989 0.061929234 -455.8076 0 837900 -455.8076 -455.8076 0.002607593 0.054104628 -0.031316015 -0.014965834 -455.8076 0 838000 -455.8076 -455.8076 1.0430876e-06 -1.1946839e-05 1.204079e-05 3.0353118e-06 -455.8076 0 838024 -455.8076 -455.8076 1.3693995e-08 1.9576719e-07 -1.2698626e-07 -2.769895e-08 -455.8076 0 Loop time of 9.19256 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.797856876 -455.807600182 -455.807600182 Force two-norm initial, final = 1.8762 1.05651e-09 Force max component initial, final = 1.72388 2.53308e-10 Final line search alpha, max atom move = 1 2.53308e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3415 | 7.3415 | 7.3415 | 0.0 | 79.86 Neigh | 0.77747 | 0.77747 | 0.77747 | 0.0 | 8.46 Comm | 0.32584 | 0.32584 | 0.32584 | 0.0 | 3.54 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0017536 | 0.0017536 | 0.0017536 | 0.0 | 0.02 Other | | 0.7457 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 166 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838024 -456.01515 -456.01515 -477.47355 480.80249 244.0123 -2157.2354 -456.01515 0 838100 -456.02546 -456.02546 63.668195 95.533716 6.9985183 88.47235 -456.02546 0 838200 -456.02571 -456.02571 2.4719909 4.1716554 9.3680858 -6.1237686 -456.02571 0 838300 -456.02571 -456.02571 -2.7034271 -6.1681904 -4.759898 2.8178072 -456.02571 0 838400 -456.02571 -456.02571 2.4463232 3.9526038 1.3802209 2.006145 -456.02571 0 838500 -456.02571 -456.02571 0.26663096 1.0779148 0.30250054 -0.58052245 -456.02571 0 838600 -456.02571 -456.02571 -0.0040335248 -0.012514446 0.078105396 -0.077691524 -456.02571 0 838662 -456.02571 -456.02571 -0.017171607 -0.017724471 0.00015671219 -0.033947062 -456.02571 0 Loop time of 6.38706 on 1 procs for 638 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 = -456.015145042 -456.025714244 -456.025714244 Force two-norm initial, final = 1.90732 3.14839e-05 Force max component initial, final = 1.76649 2.78036e-05 Final line search alpha, max atom move = 1 2.78036e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2729 | 5.2729 | 5.2729 | 0.0 | 82.56 Neigh | 0.31454 | 0.31454 | 0.31454 | 0.0 | 4.92 Comm | 0.30695 | 0.30695 | 0.30695 | 0.0 | 4.81 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.02 Other | | 0.4911 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 75 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838662 -456.23326 -456.23326 -536.47043 326.7169 196.84673 -2132.9749 -456.23326 0 838700 -456.24329 -456.24329 237.9834 191.11757 490.92276 31.909859 -456.24329 0 838800 -456.24391 -456.24391 -2.6851911 -3.9289869 -4.0476365 -0.07895001 -456.24391 0 838900 -456.24392 -456.24392 -0.38957844 -0.84763965 -0.13548195 -0.18561371 -456.24392 0 839000 -456.24392 -456.24392 -0.12932676 -0.55837132 -0.47071652 0.64110756 -456.24392 0 839025 -456.24392 -456.24392 0.037228175 0.051417747 0.032295252 0.027971524 -456.24392 0 Loop time of 3.88595 on 1 procs for 363 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 = -456.233258369 -456.243917278 -456.243917278 Force two-norm initial, final = 1.86265 6.6109e-05 Force max component initial, final = 1.74603 4.20665e-05 Final line search alpha, max atom move = 1 4.20665e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8128 | 2.8128 | 2.8128 | 0.0 | 72.38 Neigh | 0.44604 | 0.44604 | 0.44604 | 0.0 | 11.48 Comm | 0.14302 | 0.14302 | 0.14302 | 0.0 | 3.68 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.02 Other | | 0.4833 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839025 -456.44078 -456.44078 -413.98533 264.4219 451.1929 -1957.5708 -456.44078 0 839100 -456.44965 -456.44965 -73.840793 -38.912675 -48.239144 -134.37056 -456.44965 0 839200 -456.45004 -456.45004 -16.746474 -46.590991 -25.724726 22.076294 -456.45004 0 839300 -456.45006 -456.45006 -0.78030744 3.3860333 -2.8695644 -2.8573912 -456.45006 0 839400 -456.45006 -456.45006 -0.11815637 -0.0065485729 -0.13444598 -0.21347456 -456.45006 0 839500 -456.45006 -456.45006 -0.060722133 -0.028594804 -0.096447616 -0.057123979 -456.45006 0 839600 -456.45006 -456.45006 -0.0012743921 -0.0028636084 -0.0048872201 0.0039276522 -456.45006 0 839700 -456.45006 -456.45006 -4.7751099e-05 -2.0533627e-05 1.5857566e-05 -0.00013857723 -456.45006 0 839800 -456.45006 -456.45006 -5.7571001e-07 -1.5113681e-06 2.3574013e-07 -4.5150206e-07 -456.45006 0 839844 -456.45006 -456.45006 -7.2046327e-09 -1.3458036e-08 -1.4532844e-09 -6.7025781e-09 -456.45006 0 Loop time of 8.58372 on 1 procs for 819 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 = -456.440778788 -456.450059503 -456.450059503 Force two-norm initial, final = 1.74035 1.37584e-11 Force max component initial, final = 1.60187 1.10078e-11 Final line search alpha, max atom move = 1 1.10078e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6263 | 6.6263 | 6.6263 | 0.0 | 77.20 Neigh | 0.80241 | 0.80241 | 0.80241 | 0.0 | 9.35 Comm | 0.40025 | 0.40025 | 0.40025 | 0.0 | 4.66 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.00 Modify | 0.017864 | 0.017864 | 0.017864 | 0.0 | 0.21 Other | | 0.7366 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4786 ave 4786 max 4786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25083 ave 25083 max 25083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25083 Ave neighs/atom = 216.233 Neighbor list builds = 186 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839844 -456.62441 -456.62441 -361.61085 78.297122 546.82194 -1709.9516 -456.62441 0 839900 -456.63148 -456.63148 12.585328 123.07989 -35.857152 -49.466749 -456.63148 0 840000 -456.63171 -456.63171 -2.2584479 -48.0782 13.760468 27.542389 -456.63171 0 840100 -456.63172 -456.63172 -1.0969548 -1.5655267 1.2914204 -3.0167583 -456.63172 0 840200 -456.63172 -456.63172 0.016421918 0.013741654 0.0099043859 0.025619712 -456.63172 0 840300 -456.63172 -456.63172 0.00027897878 6.4023927e-05 0.0007747571 -1.8446782e-06 -456.63172 0 840400 -456.63172 -456.63172 4.7722334e-05 7.4986687e-06 0.00020594161 -7.027328e-05 -456.63172 0 840461 -456.63172 -456.63172 -2.9475736e-07 -7.8572661e-07 -2.4980621e-06 2.3995166e-06 -456.63172 0 Loop time of 6.24142 on 1 procs for 617 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 = -456.624408515 -456.631717566 -456.631717566 Force two-norm initial, final = 1.54283 6.27257e-09 Force max component initial, final = 1.39886 2.0428e-09 Final line search alpha, max atom move = 1 2.0428e-09 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2512 | 5.2512 | 5.2512 | 0.0 | 84.13 Neigh | 0.40647 | 0.40647 | 0.40647 | 0.0 | 6.51 Comm | 0.13508 | 0.13508 | 0.13508 | 0.0 | 2.16 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0012462 | 0.0012462 | 0.0012462 | 0.0 | 0.02 Other | | 0.4472 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4785 ave 4785 max 4785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840461 -456.77374 -456.77374 -164.53268 71.254513 657.42728 -1222.2798 -456.77374 0 840500 -456.77778 -456.77778 3.1696559 5.5842156 59.228287 -55.303534 -456.77778 0 840600 -456.7781 -456.7781 38.473447 29.997483 11.349632 74.073227 -456.7781 0 840700 -456.77813 -456.77813 -0.057626022 0.21370631 5.761007 -6.1475913 -456.77813 0 840800 -456.77814 -456.77814 6.2240509 1.0631566 4.4969292 13.112067 -456.77814 0 840900 -456.77814 -456.77814 0.40948117 -0.61769059 0.56769828 1.2784358 -456.77814 0 841000 -456.77814 -456.77814 0.13915917 0.27901214 0.043416381 0.095048999 -456.77814 0 841100 -456.77814 -456.77814 -0.22123778 -0.25300292 -0.17532391 -0.2353865 -456.77814 0 841200 -456.77814 -456.77814 0.0095471724 0.011089739 0.011234039 0.0063177395 -456.77814 0 841300 -456.77814 -456.77814 0.0002052707 0.0001955109 0.00016699702 0.00025330418 -456.77814 0 841312 -456.77814 -456.77814 2.9385383e-06 0.00011628775 -8.130856e-05 -2.6163577e-05 -456.77814 0 Loop time of 9.24613 on 1 procs for 851 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.773738812 -456.778139835 -456.778139835 Force two-norm initial, final = 1.19598 2.57934e-07 Force max component initial, final = 0.999676 9.50947e-08 Final line search alpha, max atom move = 1 9.50947e-08 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8618 | 6.8618 | 6.8618 | 0.0 | 74.21 Neigh | 1.2475 | 1.2475 | 1.2475 | 0.0 | 13.49 Comm | 0.4313 | 0.4313 | 0.4313 | 0.0 | 4.66 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.022173 | 0.022173 | 0.022173 | 0.0 | 0.24 Other | | 0.6831 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 239 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841312 -456.88167 -456.88167 -85.796965 -130.47465 762.18365 -889.09989 -456.88167 0 841400 -456.88399 -456.88399 -4.1693921 -3.7687459 -1.6245445 -7.1148858 -456.88399 0 841500 -456.88401 -456.88401 -0.66796717 -2.8932989 -0.64465107 1.5340484 -456.88401 0 841600 -456.88401 -456.88401 0.27717077 0.62674955 0.88649813 -0.68173537 -456.88401 0 841700 -456.88401 -456.88401 0.073063107 0.060123078 0.078184177 0.080882066 -456.88401 0 841800 -456.88401 -456.88401 0.00266787 0.00044608234 0.0042176976 0.00333983 -456.88401 0 841900 -456.88401 -456.88401 8.2272524e-05 -0.00025384146 0.00031254806 0.00018811096 -456.88401 0 841992 -456.88401 -456.88401 2.0172504e-07 2.0357908e-06 -6.8269247e-07 -7.4792317e-07 -456.88401 0 Loop time of 6.71977 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 = -456.881666671 -456.884012748 -456.884012748 Force two-norm initial, final = 0.99928 3.1139e-09 Force max component initial, final = 0.727098 1.66485e-09 Final line search alpha, max atom move = 1 1.66485e-09 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5266 | 5.5266 | 5.5266 | 0.0 | 82.24 Neigh | 0.33339 | 0.33339 | 0.33339 | 0.0 | 4.96 Comm | 0.23899 | 0.23899 | 0.23899 | 0.0 | 3.56 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.017676 | 0.017676 | 0.017676 | 0.0 | 0.26 Other | | 0.6029 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841992 -456.94702 -456.94702 57.156788 -256.8777 831.57081 -403.22275 -456.94702 0 842000 -456.94755 -456.94755 -1.0974691 -35.178342 56.12237 -24.236435 -456.94755 0 842100 -456.94772 -456.94772 -0.54892911 6.66786 0.38797297 -8.7026204 -456.94772 0 842200 -456.94772 -456.94772 1.8180179 0.73937208 2.2342395 2.480442 -456.94772 0 842300 -456.94772 -456.94772 0.74495249 0.83999445 0.54834399 0.84651904 -456.94772 0 842400 -456.94772 -456.94772 -0.031384318 -0.034324461 -0.0076989764 -0.052129517 -456.94772 0 842500 -456.94772 -456.94772 0.0020501129 0.0025306353 -0.0011945957 0.004814299 -456.94772 0 842510 -456.94772 -456.94772 0.0024816322 0.0031775468 0.0037799924 0.00048735721 -456.94772 0 Loop time of 5.09972 on 1 procs for 518 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 = -456.947019418 -456.947723628 -456.947723628 Force two-norm initial, final = 0.797555 4.07202e-06 Force max component initial, final = 0.679991 3.09012e-06 Final line search alpha, max atom move = 1 3.09012e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3501 | 4.3501 | 4.3501 | 0.0 | 85.30 Neigh | 0.21229 | 0.21229 | 0.21229 | 0.0 | 4.16 Comm | 0.066542 | 0.066542 | 0.066542 | 0.0 | 1.30 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.02 Other | | 0.4695 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4790 ave 4790 max 4790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842510 -456.96649 -456.96649 -39.655711 -775.02831 824.83433 -168.77316 -456.96649 0 842600 -456.96681 -456.96681 0.93134234 -3.0174388 0.86852335 4.9429425 -456.96681 0 842700 -456.96681 -456.96681 0.38568115 0.40981749 -0.1461878 0.89341376 -456.96681 0 842800 -456.96681 -456.96681 4.6351186e-05 -0.003078102 -0.00035664242 0.0035737979 -456.96681 0 842898 -456.96681 -456.96681 0.00074172612 0.00075597788 0.0016248859 -0.0001556854 -456.96681 0 Loop time of 3.75946 on 1 procs for 388 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.966488921 -456.966813526 -456.966813526 Force two-norm initial, final = 0.9374 1.9364e-06 Force max component initial, final = 0.674503 1.32824e-06 Final line search alpha, max atom move = 1 1.32824e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.357 | 3.357 | 3.357 | 0.0 | 89.29 Neigh | 0.097474 | 0.097474 | 0.097474 | 0.0 | 2.59 Comm | 0.090764 | 0.090764 | 0.090764 | 0.0 | 2.41 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.02 Other | | 0.2134 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842898 -456.94727 -456.94727 41.858093 -877.15665 828.86143 173.8695 -456.94727 0 842900 -456.94753 -456.94753 19.397994 65.112303 -9.9164386 2.9981194 -456.94753 0 843000 -456.94761 -456.94761 -3.1835326 -1.5777045 -7.8755606 -0.097332551 -456.94761 0 843100 -456.94761 -456.94761 0.94935772 -0.717849 1.1476118 2.4183103 -456.94761 0 843200 -456.94761 -456.94761 -0.95966114 -0.57856303 -0.38674998 -1.9136704 -456.94761 0 843300 -456.94761 -456.94761 -0.071147572 -0.36920936 -0.38708596 0.5428526 -456.94761 0 843400 -456.94761 -456.94761 -0.031509179 0.035213466 -0.045765217 -0.083975786 -456.94761 0 843495 -456.94761 -456.94761 0.0077191824 -0.0018851361 0.013003284 0.012039399 -456.94761 0 Loop time of 5.69131 on 1 procs for 597 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 = -456.947269577 -456.94761363 -456.94761363 Force two-norm initial, final = 0.998466 1.4622e-05 Force max component initial, final = 0.717273 1.06297e-05 Final line search alpha, max atom move = 1 1.06297e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9074 | 4.9074 | 4.9074 | 0.0 | 86.23 Neigh | 0.10655 | 0.10655 | 0.10655 | 0.0 | 1.87 Comm | 0.22357 | 0.22357 | 0.22357 | 0.0 | 3.93 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.00 Modify | 0.0011714 | 0.0011714 | 0.0011714 | 0.0 | 0.02 Other | | 0.4524 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843495 -456.89966 -456.89966 71.427947 -966.24467 763.67217 416.85635 -456.89966 0 843500 -456.90019 -456.90019 -25.261988 -45.436275 126.40967 -156.75936 -456.90019 0 843600 -456.90034 -456.90034 2.2573077 9.1529405 -2.8586553 0.47763803 -456.90034 0 843700 -456.90034 -456.90034 3.7764869 7.7084031 0.4054458 3.2156117 -456.90034 0 843800 -456.90035 -456.90035 -0.63317556 -2.0146202 -1.0392428 1.1543363 -456.90035 0 843900 -456.90035 -456.90035 0.14831192 0.34442354 -0.57595202 0.67646424 -456.90035 0 844000 -456.90035 -456.90035 -5.076697e-05 0.0010478475 -0.00071981378 -0.00048033458 -456.90035 0 844100 -456.90035 -456.90035 -0.0014454429 -0.00088706145 -0.0021346298 -0.0013146373 -456.90035 0 844200 -456.90035 -456.90035 -8.3067388e-09 -1.7500458e-07 1.0754268e-07 4.2541682e-08 -456.90035 0 844300 -456.90035 -456.90035 -1.6548693e-08 -2.2160658e-08 -2.7733106e-08 2.4768537e-10 -456.90035 0 844346 -456.90035 -456.90035 -2.7724324e-08 -2.2164641e-08 -1.3169984e-08 -4.7838346e-08 -456.90035 0 Loop time of 8.24372 on 1 procs for 851 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.899664321 -456.900347645 -456.900347645 Force two-norm initial, final = 1.06947 4.50099e-11 Force max component initial, final = 0.790141 3.91164e-11 Final line search alpha, max atom move = 1 3.91164e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0691 | 7.0691 | 7.0691 | 0.0 | 85.75 Neigh | 0.30501 | 0.30501 | 0.30501 | 0.0 | 3.70 Comm | 0.21842 | 0.21842 | 0.21842 | 0.0 | 2.65 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0016789 | 0.0016789 | 0.0016789 | 0.0 | 0.02 Other | | 0.6491 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844346 -456.83759 -456.83759 -24.645624 -1100.6849 558.97416 467.77386 -456.83759 0 844400 -456.83842 -456.83842 46.121509 -9.9178573 51.219799 97.062585 -456.83842 0 844500 -456.83844 -456.83844 2.0443934 0.70187628 4.1220933 1.3092107 -456.83844 0 844600 -456.83844 -456.83844 0.12011154 0.2024684 -0.043140034 0.20100625 -456.83844 0 844700 -456.83844 -456.83844 -0.0015308376 -0.0015706533 -0.0020532311 -0.00096862845 -456.83844 0 844800 -456.83844 -456.83844 -2.7480182e-05 -7.4400575e-05 -7.9420909e-05 7.138094e-05 -456.83844 0 844883 -456.83844 -456.83844 -3.4359849e-07 -5.5066365e-08 -6.3598917e-07 -3.3973993e-07 -456.83844 0 Loop time of 5.31405 on 1 procs for 537 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.837588761 -456.838439032 -456.838439032 Force two-norm initial, final = 1.08908 5.95851e-10 Force max component initial, final = 0.900113 5.19958e-10 Final line search alpha, max atom move = 1 5.19958e-10 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3321 | 4.3321 | 4.3321 | 0.0 | 81.52 Neigh | 0.26138 | 0.26138 | 0.26138 | 0.0 | 4.92 Comm | 0.15344 | 0.15344 | 0.15344 | 0.0 | 2.89 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.00 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.02 Other | | 0.5659 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844883 -456.77224 -456.77224 44.637987 -825.59285 486.42298 473.08383 -456.77224 0 844900 -456.77302 -456.77302 74.885237 -22.488886 106.92115 140.22345 -456.77302 0 845000 -456.77308 -456.77308 -0.36386345 0.56835212 0.071531167 -1.7314736 -456.77308 0 845100 -456.77308 -456.77308 -0.90171491 -0.86700293 -1.0794989 -0.75864286 -456.77308 0 845200 -456.77308 -456.77308 -0.16842824 0.41870167 -0.2770658 -0.6469206 -456.77308 0 845300 -456.77308 -456.77308 0.020800131 0.016029397 0.0056310975 0.040739899 -456.77308 0 845353 -456.77308 -456.77308 -0.00075078515 -0.00076830045 -0.00088639255 -0.00059766246 -456.77308 0 Loop time of 4.5979 on 1 procs for 470 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 = -456.772236701 -456.773083196 -456.773083196 Force two-norm initial, final = 0.888622 1.51162e-06 Force max component initial, final = 0.675141 7.24738e-07 Final line search alpha, max atom move = 1 7.24738e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8592 | 3.8592 | 3.8592 | 0.0 | 83.94 Neigh | 0.15164 | 0.15164 | 0.15164 | 0.0 | 3.30 Comm | 0.10385 | 0.10385 | 0.10385 | 0.0 | 2.26 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.017199 | 0.017199 | 0.017199 | 0.0 | 0.37 Other | | 0.4658 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845353 -456.71268 -456.71268 94.600549 -654.436 430.0752 508.16245 -456.71268 0 845400 -456.71344 -456.71344 -22.391832 -34.472074 -13.843571 -18.859849 -456.71344 0 845500 -456.71346 -456.71346 -1.6032649 -1.5593658 -0.61007528 -2.6403537 -456.71346 0 845600 -456.71346 -456.71346 0.94136048 1.4859666 1.106724 0.23139083 -456.71346 0 845700 -456.71346 -456.71346 -0.02253024 -0.022477184 -0.026673811 -0.018439726 -456.71346 0 845800 -456.71346 -456.71346 0.0011026825 0.0010660582 0.0013520724 0.00088991681 -456.71346 0 845900 -456.71346 -456.71346 4.1408772e-06 4.9046978e-06 6.4294107e-06 1.088523e-06 -456.71346 0 845969 -456.71346 -456.71346 -1.0642148e-06 -1.0365111e-06 -1.2530636e-06 -9.030698e-07 -456.71346 0 Loop time of 5.95291 on 1 procs for 616 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 = -456.712676961 -456.71346439 -456.71346439 Force two-norm initial, final = 0.778926 1.52533e-09 Force max component initial, final = 0.535189 1.02464e-09 Final line search alpha, max atom move = 1 1.02464e-09 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1323 | 5.1323 | 5.1323 | 0.0 | 86.21 Neigh | 0.27369 | 0.27369 | 0.27369 | 0.0 | 4.60 Comm | 0.16444 | 0.16444 | 0.16444 | 0.0 | 2.76 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0011744 | 0.0011744 | 0.0011744 | 0.0 | 0.02 Other | | 0.3811 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845969 -456.6638 -456.6638 105.34514 -522.9543 366.03818 472.95153 -456.6638 0 846000 -456.66434 -456.66434 6.7282669 3.3380997 10.170886 6.6758154 -456.66434 0 846100 -456.66437 -456.66437 0.55730853 0.86365924 -1.2437245 2.0519909 -456.66437 0 846200 -456.66437 -456.66437 -1.2424881 0.51296836 -2.4653178 -1.775115 -456.66437 0 846300 -456.66437 -456.66437 0.083537715 -0.10130123 0.29537533 0.056539039 -456.66437 0 846400 -456.66437 -456.66437 0.0099089334 0.0090127254 0.011093051 0.0096210237 -456.66437 0 846500 -456.66437 -456.66437 1.7386252e-05 1.9410915e-05 2.3041394e-05 9.7064464e-06 -456.66437 0 846600 -456.66437 -456.66437 -5.6755879e-10 1.3435485e-08 -2.5544982e-09 -1.2583663e-08 -456.66437 0 846648 -456.66437 -456.66437 -1.994287e-08 -4.459437e-09 -3.1600992e-08 -2.3768181e-08 -456.66437 0 Loop time of 6.57896 on 1 procs for 679 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.663795845 -456.66437254 -456.66437254 Force two-norm initial, final = 0.662171 3.34558e-11 Force max component initial, final = 0.427688 2.58426e-11 Final line search alpha, max atom move = 1 2.58426e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5221 | 5.5221 | 5.5221 | 0.0 | 83.94 Neigh | 0.21368 | 0.21368 | 0.21368 | 0.0 | 3.25 Comm | 0.2426 | 0.2426 | 0.2426 | 0.0 | 3.69 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.021772 | 0.021772 | 0.021772 | 0.0 | 0.33 Other | | 0.5786 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846648 -456.63029 -456.63029 -115.34736 -357.75803 208.95914 -197.24318 -456.63029 0 846700 -456.63061 -456.63061 7.8237972 32.118156 23.56839 -32.215155 -456.63061 0 846800 -456.63065 -456.63065 6.763858 -6.2509274 19.359009 7.183492 -456.63065 0 846900 -456.63066 -456.63066 4.0865751 4.2036962 4.9401346 3.1158945 -456.63066 0 847000 -456.63066 -456.63066 -1.1266856 -9.1366146 -1.8614513 7.618009 -456.63066 0 847100 -456.63066 -456.63066 -0.72976468 -0.098206051 -0.63772817 -1.4533598 -456.63066 0 847200 -456.63066 -456.63066 0.0036181996 0.0033370634 0.0027016894 0.0048158461 -456.63066 0 847300 -456.63066 -456.63066 -0.00072883435 -0.00076263111 -9.9787014e-05 -0.0013240849 -456.63066 0 847400 -456.63066 -456.63066 -7.0652077e-06 -1.1724419e-05 3.9581641e-05 -4.9052844e-05 -456.63066 0 847453 -456.63066 -456.63066 -2.8512586e-10 1.1866451e-09 3.1235e-09 -5.1655227e-09 -456.63066 0 Loop time of 7.89397 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 = -456.630289882 -456.630664081 -456.630664081 Force two-norm initial, final = 0.38392 1.28508e-11 Force max component initial, final = 0.292604 4.22474e-12 Final line search alpha, max atom move = 1 4.22474e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8348 | 6.8348 | 6.8348 | 0.0 | 86.58 Neigh | 0.24174 | 0.24174 | 0.24174 | 0.0 | 3.06 Comm | 0.18019 | 0.18019 | 0.18019 | 0.0 | 2.28 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0016155 | 0.0016155 | 0.0016155 | 0.0 | 0.02 Other | | 0.6353 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847453 -456.61557 -456.61557 34.947823 -119.06222 91.251443 132.65425 -456.61557 0 847500 -456.61562 -456.61562 0.59818058 -1.8678194 0.51399251 3.1483687 -456.61562 0 847600 -456.61562 -456.61562 1.39788 1.711599 3.7706133 -1.2885723 -456.61562 0 847700 -456.61562 -456.61562 -0.17693981 -0.35076206 -0.26710273 0.087045371 -456.61562 0 847800 -456.61562 -456.61562 0.56068462 0.2677396 0.89002848 0.52428577 -456.61562 0 847900 -456.61562 -456.61562 -0.0038791972 0.0177102 0.028539224 -0.057887015 -456.61562 0 847956 -456.61562 -456.61562 -0.0031710344 -0.0068320309 -0.0076401872 0.0049591149 -456.61562 0 Loop time of 4.80571 on 1 procs for 503 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.615574161 -456.615624063 -456.615624063 Force two-norm initial, final = 0.167968 9.35783e-06 Force max component initial, final = 0.108489 6.24832e-06 Final line search alpha, max atom move = 1 6.24832e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6164 | 3.6164 | 3.6164 | 0.0 | 75.25 Neigh | 0.049027 | 0.049027 | 0.049027 | 0.0 | 1.02 Comm | 0.47551 | 0.47551 | 0.47551 | 0.0 | 9.89 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.02 Other | | 0.6636 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847956 -456.62153 -456.62153 -262.5462 -54.423748 -70.992707 -662.22214 -456.62153 0 848000 -456.62185 -456.62185 25.001051 34.461021 -13.702553 54.244686 -456.62185 0 848100 -456.62194 -456.62194 1.044293 48.766743 -31.103883 -14.529981 -456.62194 0 848200 -456.62196 -456.62196 -0.19175154 0.25280009 -0.28605707 -0.54199763 -456.62196 0 848300 -456.62196 -456.62196 -0.1460472 -0.15792433 -0.083851811 -0.19636545 -456.62196 0 848400 -456.62196 -456.62196 0.020088555 0.027324421 -0.0022263618 0.035167607 -456.62196 0 848500 -456.62196 -456.62196 -5.9024602e-05 -0.0003314073 -0.00028551277 0.00043984627 -456.62196 0 848600 -456.62196 -456.62196 4.2701298e-07 -5.3129176e-07 -3.8079602e-07 2.1931267e-06 -456.62196 0 848700 -456.62196 -456.62196 -6.2378409e-11 6.8596804e-10 -2.1727399e-09 1.2996366e-09 -456.62196 0 848797 -456.62196 -456.62196 -6.3378385e-09 -9.8746593e-10 -8.9093196e-09 -9.1167301e-09 -456.62196 0 Loop time of 8.37061 on 1 procs for 841 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 = -456.62152819 -456.621955143 -456.621955143 Force two-norm initial, final = 0.549018 1.07745e-11 Force max component initial, final = 0.541596 7.45626e-12 Final line search alpha, max atom move = 1 7.45626e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0034 | 7.0034 | 7.0034 | 0.0 | 83.67 Neigh | 0.49037 | 0.49037 | 0.49037 | 0.0 | 5.86 Comm | 0.23175 | 0.23175 | 0.23175 | 0.0 | 2.77 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0016885 | 0.0016885 | 0.0016885 | 0.0 | 0.02 Other | | 0.6431 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848797 -456.64877 -456.64877 -117.95119 178.72783 -190.23483 -342.34658 -456.64877 0 848800 -456.64881 -456.64881 33.260498 -95.56198 219.46561 -24.122133 -456.64881 0 848900 -456.649 -456.649 -0.27600721 2.267951 4.9223342 -8.0183068 -456.649 0 849000 -456.649 -456.649 0.16861619 -2.2932371 1.8089117 0.99017397 -456.649 0 849100 -456.649 -456.649 0.074583161 0.021960761 0.2549302 -0.053141482 -456.649 0 849200 -456.649 -456.649 0.0084112915 0.0095763756 0.017195583 -0.0015380842 -456.649 0 849300 -456.649 -456.649 -3.0756063e-05 -0.0019438588 0.0015151294 0.00033646124 -456.649 0 849400 -456.649 -456.649 -9.8381909e-07 6.6163509e-06 1.0789994e-05 -2.0357803e-05 -456.649 0 849500 -456.649 -456.649 1.1469462e-09 1.3705954e-09 2.035945e-08 -1.8289207e-08 -456.649 0 849520 -456.649 -456.649 -5.6339316e-08 -1.1367704e-07 -2.1130997e-08 -3.4209913e-08 -456.649 0 Loop time of 6.89107 on 1 procs for 723 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 = -456.648765764 -456.648998968 -456.648998968 Force two-norm initial, final = 0.360537 9.93843e-11 Force max component initial, final = 0.279945 9.2944e-11 Final line search alpha, max atom move = 1 9.2944e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6742 | 5.6742 | 5.6742 | 0.0 | 82.34 Neigh | 0.09757 | 0.09757 | 0.09757 | 0.0 | 1.42 Comm | 0.31196 | 0.31196 | 0.31196 | 0.0 | 4.53 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0014544 | 0.0014544 | 0.0014544 | 0.0 | 0.02 Other | | 0.8056 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849520 -456.69237 -456.69237 -88.335439 485.16192 -326.05185 -424.11639 -456.69237 0 849600 -456.69285 -456.69285 -20.260837 6.7337339 -54.032671 -13.483575 -456.69285 0 849700 -456.69285 -456.69285 0.54133181 -1.1613394 2.9546715 -0.16933662 -456.69285 0 849800 -456.69286 -456.69286 -0.44016009 -1.8353132 2.7693132 -2.2544803 -456.69286 0 849900 -456.69286 -456.69286 0.46632215 0.47059289 0.26030715 0.66806641 -456.69286 0 850000 -456.69286 -456.69286 -0.037288114 -0.082977706 -0.052913389 0.024026752 -456.69286 0 850100 -456.69286 -456.69286 0.00025889724 -0.00012261146 0.00077254133 0.00012676184 -456.69286 0 850200 -456.69286 -456.69286 0.0001322198 6.8423264e-05 0.00028417594 4.4060207e-05 -456.69286 0 850300 -456.69286 -456.69286 3.2651841e-08 2.8713009e-08 3.3932051e-08 3.5310462e-08 -456.69286 0 850400 -456.69286 -456.69286 -3.8270958e-08 -3.4933512e-08 -7.1565003e-08 -8.314359e-09 -456.69286 0 850500 -456.69286 -456.69286 -1.4759947e-08 -1.6524676e-08 -2.7691656e-08 -6.3509191e-11 -456.69286 0 850558 -456.69286 -456.69286 -2.9888346e-08 -2.8165231e-08 -1.3812537e-08 -4.768727e-08 -456.69286 0 Loop time of 10.0146 on 1 procs for 1038 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.692372893 -456.692855631 -456.692855631 Force two-norm initial, final = 0.601974 5.74232e-11 Force max component initial, final = 0.396702 3.89949e-11 Final line search alpha, max atom move = 1 3.89949e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5046 | 8.5046 | 8.5046 | 0.0 | 84.92 Neigh | 0.41977 | 0.41977 | 0.41977 | 0.0 | 4.19 Comm | 0.29299 | 0.29299 | 0.29299 | 0.0 | 2.93 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.0019982 | 0.0019982 | 0.0019982 | 0.0 | 0.02 Other | | 0.7949 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850558 -456.74765 -456.74765 -205.06497 573.66194 -566.84291 -622.01396 -456.74765 0 850600 -456.74852 -456.74852 23.458515 61.596727 36.592672 -27.813853 -456.74852 0 850700 -456.7486 -456.7486 -6.4270092 -13.093994 -5.1752371 -1.0117964 -456.7486 0 850800 -456.7486 -456.7486 5.7264478 2.4428274 9.2145213 5.5219947 -456.7486 0 850900 -456.7486 -456.7486 -0.5867961 -1.0196427 0.0027709055 -0.74351652 -456.7486 0 851000 -456.7486 -456.7486 -0.1022559 -0.030149267 0.1631859 -0.43980432 -456.7486 0 851100 -456.7486 -456.7486 0.026355914 -0.048532046 0.045188334 0.082411454 -456.7486 0 851200 -456.7486 -456.7486 -0.0032891907 -0.0085033461 -0.0022249228 0.00086069668 -456.7486 0 851279 -456.7486 -456.7486 0.00056048804 0.00086230982 0.00038553216 0.00043362213 -456.7486 0 Loop time of 7.22758 on 1 procs for 721 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.74764516 -456.748604373 -456.748604373 Force two-norm initial, final = 0.84756 1.10979e-06 Force max component initial, final = 0.508575 7.048e-07 Final line search alpha, max atom move = 1 7.048e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8104 | 5.8104 | 5.8104 | 0.0 | 80.39 Neigh | 0.4823 | 0.4823 | 0.4823 | 0.0 | 6.67 Comm | 0.27077 | 0.27077 | 0.27077 | 0.0 | 3.75 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.0014615 | 0.0014615 | 0.0014615 | 0.0 | 0.02 Other | | 0.6624 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851279 -456.80992 -456.80992 -218.312 706.43697 -685.95075 -675.42223 -456.80992 0 851300 -456.81092 -456.81092 28.225008 87.592311 -22.738757 19.82147 -456.81092 0 851400 -456.8111 -456.8111 8.9065066 1.2556551 13.610253 11.853612 -456.8111 0 851500 -456.81111 -456.81111 0.10295325 1.7163182 -0.59917379 -0.80828472 -456.81111 0 851600 -456.81111 -456.81111 -1.1789659 -0.81530712 -2.4299614 -0.29162905 -456.81111 0 851700 -456.81111 -456.81111 0.0069886183 -0.011056884 0.064973605 -0.032950866 -456.81111 0 851800 -456.81111 -456.81111 -0.016181679 -0.010510496 0.001354016 -0.039388558 -456.81111 0 851840 -456.81111 -456.81111 0.0051297883 0.0072574011 0.0010530977 0.0070788661 -456.81111 0 Loop time of 5.69068 on 1 procs for 561 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 = -456.809920808 -456.811106784 -456.811106784 Force two-norm initial, final = 0.991518 8.42337e-06 Force max component initial, final = 0.577533 5.93065e-06 Final line search alpha, max atom move = 1 5.93065e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3161 | 4.3161 | 4.3161 | 0.0 | 75.85 Neigh | 0.43541 | 0.43541 | 0.43541 | 0.0 | 7.65 Comm | 0.29916 | 0.29916 | 0.29916 | 0.0 | 5.26 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.0010884 | 0.0010884 | 0.0010884 | 0.0 | 0.02 Other | | 0.6387 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 82 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851840 -456.8698 -456.8698 -53.449549 996.46528 -613.49158 -543.32235 -456.8698 0 851900 -456.87075 -456.87075 0.85388635 -19.704216 39.653833 -17.387958 -456.87075 0 852000 -456.87078 -456.87078 -0.88656713 -0.55834032 -0.7318059 -1.3695552 -456.87078 0 852100 -456.87078 -456.87078 -0.885924 -0.35409299 -1.0870551 -1.216624 -456.87078 0 852200 -456.87078 -456.87078 -0.094615947 -0.091159567 -0.080738518 -0.11194976 -456.87078 0 852243 -456.87078 -456.87078 0.0062182708 0.011663612 -0.0016432127 0.008634413 -456.87078 0 Loop time of 4.16048 on 1 procs for 403 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 = -456.869797786 -456.870782333 -456.870782333 Force two-norm initial, final = 1.06591 1.30655e-05 Force max component initial, final = 0.814538 9.53013e-06 Final line search alpha, max atom move = 1 9.53013e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1746 | 3.1746 | 3.1746 | 0.0 | 76.30 Neigh | 0.31654 | 0.31654 | 0.31654 | 0.0 | 7.61 Comm | 0.18033 | 0.18033 | 0.18033 | 0.0 | 4.33 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.02 Other | | 0.488 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852243 -456.91753 -456.91753 -29.07796 1035.5097 -700.98619 -421.75739 -456.91753 0 852300 -456.91824 -456.91824 -19.343422 -36.081998 -20.424161 -1.524108 -456.91824 0 852400 -456.91826 -456.91826 4.2316256 -1.251722 -2.9209046 16.867503 -456.91826 0 852500 -456.91827 -456.91827 0.18599385 0.80713798 -1.7580077 1.5088513 -456.91827 0 852600 -456.91827 -456.91827 1.4363358 1.0021005 2.0156358 1.2912711 -456.91827 0 852700 -456.91827 -456.91827 0.052122765 -0.29130395 -0.4294321 0.87710435 -456.91827 0 852800 -456.91827 -456.91827 -0.039001556 -0.17622594 -0.020966092 0.080187367 -456.91827 0 852900 -456.91827 -456.91827 -0.059773605 -0.086847518 -0.034653739 -0.057819558 -456.91827 0 853000 -456.91827 -456.91827 -0.0015428711 -0.03778289 0.049974956 -0.016820679 -456.91827 0 853027 -456.91827 -456.91827 0.0037757689 0.0018350174 0.0020669717 0.0074253177 -456.91827 0 Loop time of 8.21205 on 1 procs for 784 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.91752771 -456.918265567 -456.918265567 Force two-norm initial, final = 1.08562 6.52607e-06 Force max component initial, final = 0.846427 6.07014e-06 Final line search alpha, max atom move = 1 6.07014e-06 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5391 | 6.5391 | 6.5391 | 0.0 | 79.63 Neigh | 0.74866 | 0.74866 | 0.74866 | 0.0 | 9.12 Comm | 0.28344 | 0.28344 | 0.28344 | 0.0 | 3.45 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0015411 | 0.0015411 | 0.0015411 | 0.0 | 0.02 Other | | 0.639 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 166 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853027 -456.94155 -456.94155 -107.63886 822.90913 -847.53988 -298.28582 -456.94155 0 853100 -456.94199 -456.94199 -9.2646965 -3.8694961 -13.700371 -10.224223 -456.94199 0 853200 -456.94199 -456.94199 0.32304801 0.51762682 0.23650872 0.21500849 -456.94199 0 853300 -456.94199 -456.94199 -0.048469241 -0.072517538 -0.043365946 -0.02952424 -456.94199 0 853400 -456.94199 -456.94199 0.001480592 -0.057005988 0.059582826 0.0018649385 -456.94199 0 853500 -456.94199 -456.94199 -1.1653853e-06 -5.2002666e-05 -4.8649324e-05 9.7155834e-05 -456.94199 0 853592 -456.94199 -456.94199 -2.1232714e-08 -9.8664658e-09 1.0864309e-08 -6.4695984e-08 -456.94199 0 Loop time of 5.43785 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 = -456.9415521 -456.941988182 -456.941988182 Force two-norm initial, final = 0.998593 8.78636e-11 Force max component initial, final = 0.692768 5.28828e-11 Final line search alpha, max atom move = 1 5.28828e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6908 | 4.6908 | 4.6908 | 0.0 | 86.26 Neigh | 0.12246 | 0.12246 | 0.12246 | 0.0 | 2.25 Comm | 0.16909 | 0.16909 | 0.16909 | 0.0 | 3.11 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 0.02 Other | | 0.4542 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853592 -456.93364 -456.93364 16.12854 817.40137 -848.07159 79.055839 -456.93364 0 853600 -456.93393 -456.93393 75.386286 108.9776 39.609496 77.571759 -456.93393 0 853700 -456.93397 -456.93397 4.0222382 6.3983572 2.4831369 3.1852204 -456.93397 0 853800 -456.93397 -456.93397 -2.256807 -5.116414 -1.8814018 0.2273949 -456.93397 0 853900 -456.93398 -456.93398 1.5346859 3.8201965 0.96811395 -0.1842528 -456.93398 0 854000 -456.93398 -456.93398 -0.18522153 -0.040512274 0.045498694 -0.56065102 -456.93398 0 854100 -456.93398 -456.93398 0.19335539 0.29377805 0.14763691 0.13865122 -456.93398 0 854200 -456.93398 -456.93398 0.09363288 0.10026079 -0.008089317 0.18872717 -456.93398 0 854300 -456.93398 -456.93398 -0.0034162902 -0.025528172 -0.0015891616 0.016868463 -456.93398 0 854400 -456.93398 -456.93398 -7.7178677e-06 8.2983511e-06 -2.2260897e-05 -9.1910569e-06 -456.93398 0 854500 -456.93398 -456.93398 -2.0646073e-08 1.7005852e-10 -4.7055619e-08 -1.5052659e-08 -456.93398 0 854527 -456.93398 -456.93398 -4.0934461e-09 -1.2298279e-08 -1.0862619e-09 1.104203e-09 -456.93398 0 Loop time of 8.97284 on 1 procs for 935 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.933635237 -456.933976201 -456.933976201 Force two-norm initial, final = 0.965972 1.12827e-11 Force max component initial, final = 0.693161 1.00484e-11 Final line search alpha, max atom move = 1 1.00484e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9486 | 7.9486 | 7.9486 | 0.0 | 88.59 Neigh | 0.11034 | 0.11034 | 0.11034 | 0.0 | 1.23 Comm | 0.19293 | 0.19293 | 0.19293 | 0.0 | 2.15 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.0018165 | 0.0018165 | 0.0018165 | 0.0 | 0.02 Other | | 0.7187 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854527 -456.88458 -456.88458 127.9038 675.84409 -824.81262 532.67993 -456.88458 0 854600 -456.88542 -456.88542 6.8676167 -19.26245 -6.0333889 45.898689 -456.88542 0 854700 -456.88543 -456.88543 -2.3810322 -3.7305284 -3.0277785 -0.38478983 -456.88543 0 854800 -456.88543 -456.88543 -1.8075657 -1.8410493 -2.1120864 -1.4695615 -456.88543 0 854900 -456.88543 -456.88543 -0.047474613 0.066633679 -0.38129217 0.17223465 -456.88543 0 855000 -456.88543 -456.88543 8.4490651e-05 0.00010487078 -0.0003297916 0.00047839277 -456.88543 0 855100 -456.88543 -456.88543 -1.6082057e-06 -6.1979559e-06 1.4635164e-05 -1.3261825e-05 -456.88543 0 855200 -456.88543 -456.88543 1.4836044e-08 1.846115e-08 3.3880566e-09 2.2658924e-08 -456.88543 0 855255 -456.88543 -456.88543 6.1721351e-08 7.5387878e-08 9.2071769e-08 1.7704407e-08 -456.88543 0 Loop time of 6.96758 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 = -456.884582545 -456.8854302 -456.8854302 Force two-norm initial, final = 0.984402 9.84892e-11 Force max component initial, final = 0.674156 7.52857e-11 Final line search alpha, max atom move = 1 7.52857e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8614 | 5.8614 | 5.8614 | 0.0 | 84.12 Neigh | 0.10527 | 0.10527 | 0.10527 | 0.0 | 1.51 Comm | 0.31222 | 0.31222 | 0.31222 | 0.0 | 4.48 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0014114 | 0.0014114 | 0.0014114 | 0.0 | 0.02 Other | | 0.6871 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855255 -456.78893 -456.78893 96.170347 232.88421 -834.53808 890.16491 -456.78893 0 855300 -456.79097 -456.79097 -56.484845 -3.4913652 -111.17293 -54.790245 -456.79097 0 855400 -456.79105 -456.79105 0.41344976 -7.4418096 10.96686 -2.2847013 -456.79105 0 855500 -456.79106 -456.79106 -2.3737234 2.4151963 -6.9226112 -2.6137553 -456.79106 0 855600 -456.79106 -456.79106 0.15356807 0.29317923 0.22302895 -0.055503973 -456.79106 0 855700 -456.79106 -456.79106 0.00049795877 -5.8902801e-05 0.00039173605 0.0011610431 -456.79106 0 855705 -456.79106 -456.79106 -0.00026050739 0.0033805484 0.00068647642 -0.0048485469 -456.79106 0 Loop time of 4.56934 on 1 procs for 450 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 = -456.788925741 -456.791055395 -456.791055395 Force two-norm initial, final = 1.04719 4.88355e-06 Force max component initial, final = 0.727623 3.9624e-06 Final line search alpha, max atom move = 1 3.9624e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7459 | 3.7459 | 3.7459 | 0.0 | 81.98 Neigh | 0.23403 | 0.23403 | 0.23403 | 0.0 | 5.12 Comm | 0.18274 | 0.18274 | 0.18274 | 0.0 | 4.00 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.02 Other | | 0.4057 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855705 -456.64709 -456.64709 289.02799 209.18225 -717.26604 1375.1678 -456.64709 0 855800 -456.65169 -456.65169 9.3460735 4.1930471 12.290738 11.554435 -456.65169 0 855900 -456.65172 -456.65172 -1.1003788 -3.2316019 -1.0960168 1.0264823 -456.65172 0 856000 -456.65172 -456.65172 0.036419319 -0.099686485 -0.52678659 0.73573104 -456.65172 0 856100 -456.65172 -456.65172 0.066793229 0.072207796 0.057696229 0.070475663 -456.65172 0 856200 -456.65172 -456.65172 -0.18657619 -0.24765621 -0.19393014 -0.11814221 -456.65172 0 856300 -456.65172 -456.65172 0.00089933191 0.0038463227 -0.0007774268 -0.00037090013 -456.65172 0 856400 -456.65172 -456.65172 2.4480861e-06 -2.1879946e-05 1.6694929e-05 1.2529275e-05 -456.65172 0 856427 -456.65172 -456.65172 1.9959611e-06 1.9085124e-06 2.0575916e-06 2.0217794e-06 -456.65172 0 Loop time of 7.17568 on 1 procs for 722 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.647091406 -456.651716648 -456.651716648 Force two-norm initial, final = 1.33675 2.93219e-09 Force max component initial, final = 1.12413 1.68266e-09 Final line search alpha, max atom move = 1 1.68266e-09 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6734 | 5.6734 | 5.6734 | 0.0 | 79.06 Neigh | 0.38786 | 0.38786 | 0.38786 | 0.0 | 5.41 Comm | 0.37244 | 0.37244 | 0.37244 | 0.0 | 5.19 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.021879 | 0.021879 | 0.021879 | 0.0 | 0.30 Other | | 0.7198 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4794 ave 4794 max 4794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856427 -456.46641 -456.46641 440.44466 -25.453688 -511.56536 1858.353 -456.46641 0 856500 -456.47469 -456.47469 -6.7534134 -10.127898 -20.09985 9.9675079 -456.47469 0 856600 -456.47482 -456.47482 4.9680847 5.7897597 13.577257 -4.462763 -456.47482 0 856700 -456.47482 -456.47482 -0.95414176 1.8639211 -4.1037891 -0.6225573 -456.47482 0 856800 -456.47482 -456.47482 -0.0086497309 0.40132063 -0.11004571 -0.31722411 -456.47482 0 856900 -456.47482 -456.47482 -0.04392369 -0.11083257 0.02591762 -0.046856114 -456.47482 0 857000 -456.47482 -456.47482 -0.0014802714 -0.0058055919 0.0058070933 -0.0044423157 -456.47482 0 857100 -456.47482 -456.47482 -0.013726352 -0.01773874 -0.012989656 -0.010450661 -456.47482 0 857200 -456.47482 -456.47482 -1.1452304e-07 -3.3691154e-07 1.987751e-07 -2.0543267e-07 -456.47482 0 857287 -456.47482 -456.47482 -7.1432964e-09 -1.2761135e-08 -1.0325186e-08 1.6564317e-09 -456.47482 0 Loop time of 8.46273 on 1 procs for 860 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.466410386 -456.47482433 -456.47482433 Force two-norm initial, final = 1.65376 2.08114e-11 Force max component initial, final = 1.51935 1.04379e-11 Final line search alpha, max atom move = 1 1.04379e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7481 | 6.7481 | 6.7481 | 0.0 | 79.74 Neigh | 0.30274 | 0.30274 | 0.30274 | 0.0 | 3.58 Comm | 0.25008 | 0.25008 | 0.25008 | 0.0 | 2.96 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.022085 | 0.022085 | 0.022085 | 0.0 | 0.26 Other | | 1.139 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 81 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857287 -456.26205 -456.26205 437.78379 -238.04676 -520.84336 2072.2415 -456.26205 0 857300 -456.26994 -456.26994 -288.83006 -84.302556 -453.20596 -328.98168 -456.26994 0 857400 -456.27197 -456.27197 -38.821057 -33.358733 -95.670416 12.565979 -456.27197 0 857500 -456.27199 -456.27199 -1.4694296 2.3517788 -7.3318291 0.5717614 -456.27199 0 857600 -456.272 -456.272 -0.89373511 2.9934268 -4.9898899 -0.68474216 -456.272 0 857700 -456.272 -456.272 -1.241281 -0.56724314 -2.0899202 -1.0666795 -456.272 0 857800 -456.272 -456.272 -0.49474283 -0.69029331 -1.1435659 0.34963075 -456.272 0 857900 -456.272 -456.272 -0.14405141 -0.11662422 -0.16645383 -0.14907619 -456.272 0 858000 -456.272 -456.272 -0.065013077 -0.071140947 -0.078846966 -0.045051318 -456.272 0 858100 -456.272 -456.272 0.00011066341 0.0043224587 -0.0026465425 -0.001343926 -456.272 0 858114 -456.272 -456.272 0.001095301 0.00095850669 0.00136827 0.00095912637 -456.272 0 Loop time of 8.18073 on 1 procs for 827 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.26204965 -456.271997946 -456.271997946 Force two-norm initial, final = 1.84869 1.58321e-06 Force max component initial, final = 1.69481 1.11954e-06 Final line search alpha, max atom move = 1 1.11954e-06 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7206 | 6.7206 | 6.7206 | 0.0 | 82.15 Neigh | 0.43939 | 0.43939 | 0.43939 | 0.0 | 5.37 Comm | 0.2803 | 0.2803 | 0.2803 | 0.0 | 3.43 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0016286 | 0.0016286 | 0.0016286 | 0.0 | 0.02 Other | | 0.7385 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858114 -456.04474 -456.04474 566.51179 -274.47153 -367.43823 2341.4451 -456.04474 0 858200 -456.05611 -456.05611 -6.6581113 -10.519124 6.5820069 -16.037216 -456.05611 0 858300 -456.05621 -456.05621 2.5699758 2.8019846 2.135191 2.7727518 -456.05621 0 858400 -456.05621 -456.05621 3.0678391 3.7809939 3.1627157 2.2598078 -456.05621 0 858500 -456.05621 -456.05621 -0.79874882 -0.086601066 -1.0376587 -1.2719867 -456.05621 0 858600 -456.05621 -456.05621 -0.0047576455 -0.020990702 0.028157436 -0.02143967 -456.05621 0 858700 -456.05621 -456.05621 -0.0002113119 -0.0007882933 7.0669955e-05 8.3687663e-05 -456.05621 0 858800 -456.05621 -456.05621 -7.533165e-06 -1.563556e-05 -2.5711924e-06 -4.3927429e-06 -456.05621 0 858900 -456.05621 -456.05621 -3.7762063e-08 -3.5001177e-08 5.68788e-08 -1.3516381e-07 -456.05621 0 859000 -456.05621 -456.05621 7.760806e-10 1.0515219e-08 4.5226713e-09 -1.2709649e-08 -456.05621 0 859100 -456.05621 -456.05621 -4.0092315e-09 -7.6822775e-09 -2.1112001e-10 -4.1342969e-09 -456.05621 0 859200 -456.05621 -456.05621 6.7065666e-09 2.0539336e-08 1.5410555e-08 -1.5830191e-08 -456.05621 0 859242 -456.05621 -456.05621 -2.1234692e-09 -7.5002704e-09 -7.5643146e-09 8.6941774e-09 -456.05621 0 Loop time of 10.9932 on 1 procs for 1128 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 = -456.044736305 -456.056210814 -456.056210814 Force two-norm initial, final = 2.04915 1.18166e-11 Force max component initial, final = 1.9156 7.11149e-12 Final line search alpha, max atom move = 1 7.11149e-12 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1918 | 9.1918 | 9.1918 | 0.0 | 83.61 Neigh | 0.35546 | 0.35546 | 0.35546 | 0.0 | 3.23 Comm | 0.48308 | 0.48308 | 0.48308 | 0.0 | 4.39 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 Modify | 0.022592 | 0.022592 | 0.022592 | 0.0 | 0.21 Other | | 0.9399 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25079 ave 25079 max 25079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25079 Ave neighs/atom = 216.198 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859242 -455.82745 -455.82745 635.89126 -348.38163 -177.96331 2434.0187 -455.82745 0 859300 -455.83914 -455.83914 -13.311624 -41.745959 -5.3942793 7.2053676 -455.83914 0 859400 -455.83945 -455.83945 -1.3125824 -1.1234348 1.1765449 -3.9908573 -455.83945 0 859500 -455.83945 -455.83945 -0.88278942 -0.78191562 -0.9534201 -0.91303255 -455.83945 0 859597 -455.83945 -455.83945 0.0070083599 0.007345118 0.0050687559 0.0086112059 -455.83945 0 Loop time of 3.76835 on 1 procs for 355 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 = -455.827452162 -455.83945473 -455.83945473 Force two-norm initial, final = 2.11701 2.36586e-05 Force max component initial, final = 1.99204 7.04649e-06 Final line search alpha, max atom move = 1 7.04649e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8398 | 2.8398 | 2.8398 | 0.0 | 75.36 Neigh | 0.46634 | 0.46634 | 0.46634 | 0.0 | 12.38 Comm | 0.13829 | 0.13829 | 0.13829 | 0.0 | 3.67 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.021188 | 0.021188 | 0.021188 | 0.0 | 0.56 Other | | 0.3026 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 Neighbor list builds = 85 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859597 -455.61876 -455.61876 465.95033 -614.28009 -276.54842 2288.6795 -455.61876 0 859600 -455.62386 -455.62386 -578.47107 -225.62845 -2856.412 1346.6273 -455.62386 0 859700 -455.62937 -455.62937 -14.360041 -4.7105652 -5.3674565 -33.002101 -455.62937 0 859800 -455.62939 -455.62939 5.6828383 6.9409591 6.5242602 3.5832956 -455.62939 0 859900 -455.62939 -455.62939 1.0121406 1.6089503 0.07385751 1.3536138 -455.62939 0 860000 -455.62939 -455.62939 0.20072672 -0.64543902 0.66612802 0.58149117 -455.62939 0 860100 -455.62939 -455.62939 0.00046051729 0.00047875337 0.00097262573 -6.9827224e-05 -455.62939 0 860168 -455.62939 -455.62939 4.8674323e-05 -0.00014783532 4.3812739e-05 0.00025004555 -455.62939 0 Loop time of 5.71341 on 1 procs for 571 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 = -455.618761627 -455.629392069 -455.629392069 Force two-norm initial, final = 2.04638 2.51329e-07 Force max component initial, final = 1.87385 2.04683e-07 Final line search alpha, max atom move = 1 2.04683e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5722 | 4.5722 | 4.5722 | 0.0 | 80.03 Neigh | 0.33424 | 0.33424 | 0.33424 | 0.0 | 5.85 Comm | 0.13634 | 0.13634 | 0.13634 | 0.0 | 2.39 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.02 Other | | 0.6693 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 Neighbor list builds = 74 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860168 -455.62959 -455.62959 -0.40283863 0.040980351 0.87397714 -2.1234734 -455.62959 0 860200 -455.62959 -455.62959 0.15290187 0.19052634 0.098064967 0.17011431 -455.62959 0 860292 -455.62959 -455.62959 -0.00034272915 0.003088489 -0.0049939751 0.00087729864 -455.62959 0 Loop time of 1.15354 on 1 procs for 124 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.629586512 -455.629586521 -455.629586521 Force two-norm initial, final = 0.0019643 4.88766e-06 Force max component initial, final = 0.00173914 4.0901e-06 Final line search alpha, max atom move = 1 4.0901e-06 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95729 | 0.95729 | 0.95729 | 0.0 | 82.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059321 | 0.059321 | 0.059321 | 0.0 | 5.14 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Other | | 0.1366 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860292 -455.42319 -455.42319 441.84715 -632.82628 -213.59034 2171.9581 -455.42319 0 860300 -455.43049 -455.43049 -1006.1664 -1197.3761 -1340.8591 -480.26386 -455.43049 0 860400 -455.43285 -455.43285 -52.750767 -78.586716 6.28349 -85.949076 -455.43285 0 860500 -455.43287 -455.43287 -2.2608701 -4.6755413 -3.976521 1.8694519 -455.43287 0 860600 -455.43289 -455.43289 -0.50658686 -0.35654651 0.55575947 -1.7189735 -455.43289 0 860700 -455.43289 -455.43289 -0.74368845 0.88060858 -4.3983261 1.2866522 -455.43289 0 860800 -455.43289 -455.43289 0.49347043 0.42498254 0.94318828 0.11224048 -455.43289 0 860900 -455.43289 -455.43289 -3.681849e-05 0.031110464 -0.01394267 -0.017278249 -455.43289 0 861000 -455.43289 -455.43289 0.0013622515 0.0014527546 0.0018059849 0.00082801506 -455.43289 0 861100 -455.43289 -455.43289 2.6396586e-07 9.7192074e-07 -4.7399325e-07 2.9397009e-07 -455.43289 0 861194 -455.43289 -455.43289 1.0922592e-09 -5.9900044e-09 5.4299226e-09 3.8368594e-09 -455.43289 0 Loop time of 8.88446 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 = -455.423192554 -455.43288913 -455.43288913 Force two-norm initial, final = 1.94683 2.10889e-11 Force max component initial, final = 1.77885 5.04798e-12 Final line search alpha, max atom move = 1 5.04798e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4248 | 7.4248 | 7.4248 | 0.0 | 83.57 Neigh | 0.40658 | 0.40658 | 0.40658 | 0.0 | 4.58 Comm | 0.29273 | 0.29273 | 0.29273 | 0.0 | 3.29 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.00 Modify | 0.0017543 | 0.0017543 | 0.0017543 | 0.0 | 0.02 Other | | 0.7583 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861194 -455.25205 -455.25205 608.56964 -300.52842 -32.194106 2158.4315 -455.25205 0 861200 -455.25776 -455.25776 49.677971 89.024408 58.546938 1.4625668 -455.25776 0 861300 -455.26158 -455.26158 -19.562669 -21.615816 44.07618 -81.148371 -455.26158 0 861400 -455.2617 -455.2617 -4.2437818 -12.681323 -2.2085578 2.1585353 -455.2617 0 861500 -455.26171 -455.26171 -0.38300425 -1.2328714 0.57692635 -0.49306769 -455.26171 0 861600 -455.26171 -455.26171 0.12041077 -0.12921177 0.023914027 0.46653005 -455.26171 0 861700 -455.26171 -455.26171 -0.0028586747 0.11208001 0.30465851 -0.42531454 -455.26171 0 861800 -455.26171 -455.26171 0.059565952 0.096649894 0.077302281 0.0047456807 -455.26171 0 861900 -455.26171 -455.26171 0.004844293 0.01621425 0.0099030897 -0.01158446 -455.26171 0 862000 -455.26171 -455.26171 8.8147924e-05 8.7951175e-05 6.6473059e-05 0.00011001954 -455.26171 0 862100 -455.26171 -455.26171 -1.7005121e-07 -1.4881067e-07 -3.5200815e-07 -9.3348089e-09 -455.26171 0 862189 -455.26171 -455.26171 1.5191452e-08 -2.6163605e-09 5.0900444e-08 -2.7097265e-09 -455.26171 0 Loop time of 9.93857 on 1 procs for 995 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.252047377 -455.26170683 -455.26170683 Force two-norm initial, final = 1.86307 4.21295e-11 Force max component initial, final = 1.76845 4.17255e-11 Final line search alpha, max atom move = 1 4.17255e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0041 | 8.0041 | 8.0041 | 0.0 | 80.54 Neigh | 0.6255 | 0.6255 | 0.6255 | 0.0 | 6.29 Comm | 0.30472 | 0.30472 | 0.30472 | 0.0 | 3.07 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.00 Modify | 0.018297 | 0.018297 | 0.018297 | 0.0 | 0.18 Other | | 0.9856 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 128 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862189 -455.11218 -455.11218 384.14738 -524.27161 -72.437772 1749.1515 -455.11218 0 862200 -455.11693 -455.11693 -109.59512 -457.45577 -296.41129 425.08172 -455.11693 0 862300 -455.11832 -455.11832 -40.118898 -114.99903 9.3839469 -14.741614 -455.11832 0 862400 -455.11835 -455.11835 -5.4777437 0.69505212 3.2098695 -20.338153 -455.11835 0 862500 -455.11835 -455.11835 -0.98526736 -0.2561891 -2.5063154 -0.19329756 -455.11835 0 862600 -455.11835 -455.11835 -0.0065693829 0.058135596 0.068175429 -0.14601917 -455.11835 0 862700 -455.11835 -455.11835 -0.00036538444 -0.035341702 -0.010432357 0.044677905 -455.11835 0 862773 -455.11835 -455.11835 -3.2933644e-05 0.00018190278 -2.3389928e-05 -0.00025731379 -455.11835 0 Loop time of 5.92782 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 = -455.112183855 -455.118349723 -455.118349723 Force two-norm initial, final = 1.56097 3.35976e-07 Force max component initial, final = 1.43395 2.10925e-07 Final line search alpha, max atom move = 1 2.10925e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9311 | 4.9311 | 4.9311 | 0.0 | 83.19 Neigh | 0.30408 | 0.30408 | 0.30408 | 0.0 | 5.13 Comm | 0.17106 | 0.17106 | 0.17106 | 0.0 | 2.89 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.017481 | 0.017481 | 0.017481 | 0.0 | 0.29 Other | | 0.5039 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862773 -454.99672 -454.99672 263.50676 -479.06865 -101.60529 1371.1942 -454.99672 0 862800 -455.00004 -455.00004 -35.74789 -27.30038 -86.553852 6.6105624 -455.00004 0 862900 -455.00036 -455.00036 -0.086217557 0.07180846 -1.4016662 1.0712051 -455.00036 0 863000 -455.00036 -455.00036 2.1908038 1.6493203 2.4064224 2.5166688 -455.00036 0 863100 -455.00036 -455.00036 0.11626158 0.07925209 -0.043119189 0.31265184 -455.00036 0 863200 -455.00036 -455.00036 0.002899856 0.0031788174 0.0031223415 0.002398409 -455.00036 0 863224 -455.00036 -455.00036 -9.2329883e-05 -8.3971236e-05 -0.00010166477 -9.1353641e-05 -455.00036 0 Loop time of 4.51715 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 = -454.99672143 -455.000357687 -455.000357687 Force two-norm initial, final = 1.24525 1.78015e-07 Force max component initial, final = 1.12446 8.33843e-08 Final line search alpha, max atom move = 1 8.33843e-08 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7459 | 3.7459 | 3.7459 | 0.0 | 82.93 Neigh | 0.39804 | 0.39804 | 0.39804 | 0.0 | 8.81 Comm | 0.084334 | 0.084334 | 0.084334 | 0.0 | 1.87 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.02 Other | | 0.2878 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863224 -454.90737 -454.90737 202.97484 -374.65779 -73.781398 1057.3637 -454.90737 0 863300 -454.90949 -454.90949 6.2988661 -42.799003 15.491801 46.2038 -454.90949 0 863400 -454.90953 -454.90953 -0.12688597 -0.21475125 -0.24054195 0.074635296 -454.90953 0 863500 -454.90953 -454.90953 1.5319839 1.5305228 2.0690319 0.99639683 -454.90953 0 863600 -454.90953 -454.90953 -0.20097094 -0.3202816 -0.19161748 -0.091013722 -454.90953 0 863700 -454.90953 -454.90953 -0.00015495571 -6.5094018e-05 -0.00052061016 0.00012083705 -454.90953 0 863800 -454.90953 -454.90953 -3.2259392e-05 -2.0342657e-05 -4.2746187e-05 -3.3689331e-05 -454.90953 0 863900 -454.90953 -454.90953 -2.714398e-06 -6.3048741e-06 -1.8581529e-07 -1.6525046e-06 -454.90953 0 863999 -454.90953 -454.90953 -7.0921132e-09 8.2950994e-09 -2.1422475e-08 -8.1489641e-09 -454.90953 0 Loop time of 7.54628 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 = -454.907372897 -454.909529093 -454.909529093 Force two-norm initial, final = 0.961185 2.05709e-11 Force max component initial, final = 0.867278 1.75735e-11 Final line search alpha, max atom move = 1 1.75735e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.114 | 6.114 | 6.114 | 0.0 | 81.02 Neigh | 0.34376 | 0.34376 | 0.34376 | 0.0 | 4.56 Comm | 0.25606 | 0.25606 | 0.25606 | 0.0 | 3.39 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.021981 | 0.021981 | 0.021981 | 0.0 | 0.29 Other | | 0.8102 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 65 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863999 -454.84619 -454.84619 139.06531 -257.47464 -50.39771 725.06828 -454.84619 0 864000 -454.84627 -454.84627 -101.63592 -113.08628 -61.03981 -130.78168 -454.84627 0 864100 -454.84721 -454.84721 4.3525522 17.908319 -6.044647 1.1939848 -454.84721 0 864200 -454.84721 -454.84721 -0.13990377 0.08912998 0.53970092 -1.0485422 -454.84721 0 864300 -454.84721 -454.84721 -0.84636435 -0.94937109 -0.51831801 -1.071404 -454.84721 0 864400 -454.84721 -454.84721 -0.012856068 -0.00061246011 -0.070031449 0.032075706 -454.84721 0 864500 -454.84721 -454.84721 -0.0012216003 0.0016891149 -0.0071894782 0.0018355624 -454.84721 0 864600 -454.84721 -454.84721 -0.0018318672 -0.00010903512 -0.0028932945 -0.0024932719 -454.84721 0 864700 -454.84721 -454.84721 -3.0848637e-05 0.0003162491 -0.00025267811 -0.00015611689 -454.84721 0 864800 -454.84721 -454.84721 1.9568859e-08 1.9337393e-08 2.0229328e-08 1.9139857e-08 -454.84721 0 864858 -454.84721 -454.84721 4.5129888e-08 -4.6990389e-09 7.8071979e-09 1.322815e-07 -454.84721 0 Loop time of 8.20274 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 = -454.846190728 -454.847211844 -454.847211844 Force two-norm initial, final = 0.65934 1.09388e-10 Force max component initial, final = 0.594816 1.08514e-10 Final line search alpha, max atom move = 1 1.08514e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8746 | 6.8746 | 6.8746 | 0.0 | 83.81 Neigh | 0.16938 | 0.16938 | 0.16938 | 0.0 | 2.06 Comm | 0.34803 | 0.34803 | 0.34803 | 0.0 | 4.24 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0017145 | 0.0017145 | 0.0017145 | 0.0 | 0.02 Other | | 0.8087 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864858 -454.81391 -454.81391 73.419551 -132.7874 -29.97592 383.02197 -454.81391 0 864900 -454.81419 -454.81419 -3.1934457 -10.04485 3.4516047 -2.9870914 -454.81419 0 865000 -454.8142 -454.8142 2.4557241 3.6778784 2.8386775 0.85061653 -454.8142 0 865100 -454.8142 -454.8142 0.72120291 -0.79953308 1.6268078 1.336334 -454.8142 0 865200 -454.8142 -454.8142 0.7907935 1.0696357 1.1824352 0.12030952 -454.8142 0 865300 -454.8142 -454.8142 0.00067399966 0.0049476996 -0.0015791281 -0.0013465725 -454.8142 0 865400 -454.8142 -454.8142 3.0037307e-05 -0.00010877753 0.00014291401 5.5975439e-05 -454.8142 0 865500 -454.8142 -454.8142 1.1296382e-05 9.0447577e-06 1.3388115e-05 1.1456275e-05 -454.8142 0 865600 -454.8142 -454.8142 1.0376351e-08 3.7746494e-09 -5.5037451e-08 8.2391853e-08 -454.8142 0 865630 -454.8142 -454.8142 -1.1665697e-08 5.4966983e-09 -8.2630248e-09 -3.2230764e-08 -454.8142 0 Loop time of 7.27226 on 1 procs for 772 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 = -454.813906165 -454.814203957 -454.814203957 Force two-norm initial, final = 0.348203 2.85536e-11 Force max component initial, final = 0.31425 2.64432e-11 Final line search alpha, max atom move = 1 2.64432e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2369 | 6.2369 | 6.2369 | 0.0 | 85.76 Neigh | 0.069586 | 0.069586 | 0.069586 | 0.0 | 0.96 Comm | 0.19977 | 0.19977 | 0.19977 | 0.0 | 2.75 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0015223 | 0.0015223 | 0.0015223 | 0.0 | 0.02 Other | | 0.7642 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24966 ave 24966 max 24966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24966 Ave neighs/atom = 215.224 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865630 -454.81086 -454.81086 7.3768043 -5.1833494 -11.164363 38.478126 -454.81086 0 865700 -454.81088 -454.81088 0.046877973 0.033682547 -0.012476167 0.11942754 -454.81088 0 865800 -454.81088 -454.81088 0.066539083 0.63811448 -0.20208197 -0.23641526 -454.81088 0 865900 -454.81088 -454.81088 -0.023493236 -0.018537305 -0.026794589 -0.025147813 -454.81088 0 865933 -454.81088 -454.81088 0.0095553377 0.011235056 0.0085659201 0.0088650364 -454.81088 0 Loop time of 2.87707 on 1 procs for 303 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 = -454.810863196 -454.810883151 -454.810883151 Force two-norm initial, final = 0.0420888 1.47899e-05 Force max component initial, final = 0.0315713 9.2184e-06 Final line search alpha, max atom move = 1 9.2184e-06 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5336 | 2.5336 | 2.5336 | 0.0 | 88.06 Neigh | 0.044961 | 0.044961 | 0.044961 | 0.0 | 1.56 Comm | 0.016087 | 0.016087 | 0.016087 | 0.0 | 0.56 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.00 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.02 Other | | 0.2817 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24966 ave 24966 max 24966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24966 Ave neighs/atom = 215.224 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865933 -454.83708 -454.83708 -57.893751 121.21195 7.3133627 -302.20656 -454.83708 0 866000 -454.83727 -454.83727 -8.0722343 -12.51482 1.8891193 -13.591002 -454.83727 0 866100 -454.83727 -454.83727 1.5106772 0.42353354 1.2587209 2.849777 -454.83727 0 866200 -454.83727 -454.83727 2.8140586 -0.18908295 5.5203657 3.1108931 -454.83727 0 866300 -454.83727 -454.83727 -0.51335446 -0.47984567 -0.80102441 -0.25919329 -454.83727 0 866382 -454.83727 -454.83727 0.00051233186 0.0039658041 0.00079152274 -0.0032203312 -454.83727 0 Loop time of 4.2994 on 1 procs for 449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.837078352 -454.837273476 -454.837273476 Force two-norm initial, final = 0.278965 8.14752e-06 Force max component initial, final = 0.247962 3.2537e-06 Final line search alpha, max atom move = 1 3.2537e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6695 | 3.6695 | 3.6695 | 0.0 | 85.35 Neigh | 0.11353 | 0.11353 | 0.11353 | 0.0 | 2.64 Comm | 0.085479 | 0.085479 | 0.085479 | 0.0 | 1.99 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.00 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.02 Other | | 0.4299 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24950 ave 24950 max 24950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24950 Ave neighs/atom = 215.086 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866382 -454.89224 -454.89224 -121.32323 242.43224 26.669513 -633.07144 -454.89224 0 866400 -454.89292 -454.89292 100.02909 141.3612 33.642552 125.08353 -454.89292 0 866500 -454.89304 -454.89304 -13.317056 -35.564717 -10.076502 5.6900502 -454.89304 0 866600 -454.89305 -454.89305 3.2419575 5.9110634 1.5039965 2.3108125 -454.89305 0 866700 -454.89305 -454.89305 0.91253138 0.45841382 0.47579556 1.8033848 -454.89305 0 866800 -454.89305 -454.89305 -0.097419645 -0.42391276 -1.02997 1.1616238 -454.89305 0 866900 -454.89305 -454.89305 -0.00064201331 -0.0010731197 -0.00066634502 -0.00018657517 -454.89305 0 867000 -454.89305 -454.89305 -0.00010266892 -0.00021270597 -9.2830549e-05 -2.4702393e-06 -454.89305 0 867100 -454.89305 -454.89305 -3.0580723e-06 -3.0207268e-06 -3.3750609e-06 -2.7784293e-06 -454.89305 0 867142 -454.89305 -454.89305 2.0553978e-08 1.1390126e-07 -4.7098919e-08 -5.1404008e-09 -454.89305 0 Loop time of 7.50656 on 1 procs for 760 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.892243618 -454.89305136 -454.89305136 Force two-norm initial, final = 0.579762 2.26268e-10 Force max component initial, final = 0.519413 9.34365e-11 Final line search alpha, max atom move = 1 9.34365e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1616 | 6.1616 | 6.1616 | 0.0 | 82.08 Neigh | 0.43766 | 0.43766 | 0.43766 | 0.0 | 5.83 Comm | 0.22412 | 0.22412 | 0.22412 | 0.0 | 2.99 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0014637 | 0.0014637 | 0.0014637 | 0.0 | 0.02 Other | | 0.6814 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24965 ave 24965 max 24965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24965 Ave neighs/atom = 215.216 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867142 -454.97567 -454.97567 -181.73881 354.51651 48.18852 -947.92147 -454.97567 0 867200 -454.97742 -454.97742 -17.194894 -22.177303 -25.517091 -3.8902887 -454.97742 0 867300 -454.97749 -454.97749 1.2430653 4.778295 1.7513556 -2.8004546 -454.97749 0 867400 -454.97749 -454.97749 1.9629568 1.4472482 2.4709628 1.9706594 -454.97749 0 867500 -454.97749 -454.97749 0.26211726 0.13265753 0.49385578 0.15983847 -454.97749 0 867600 -454.97749 -454.97749 0.08805702 0.50164619 -0.031236741 -0.20623839 -454.97749 0 867652 -454.97749 -454.97749 0.042739797 0.059511904 0.04588185 0.022825635 -454.97749 0 Loop time of 5.08654 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 = -454.975672692 -454.977491285 -454.977491285 Force two-norm initial, final = 0.865761 6.45952e-05 Force max component initial, final = 0.777658 4.88104e-05 Final line search alpha, max atom move = 1 4.88104e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1136 | 4.1136 | 4.1136 | 0.0 | 80.87 Neigh | 0.31853 | 0.31853 | 0.31853 | 0.0 | 6.26 Comm | 0.29171 | 0.29171 | 0.29171 | 0.0 | 5.74 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.02 Other | | 0.3615 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24941 ave 24941 max 24941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24941 Ave neighs/atom = 215.009 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867652 -455.08682 -455.08682 -428.9537 253.22544 58.900027 -1598.9866 -455.08682 0 867700 -455.09091 -455.09091 -42.350677 121.35476 -43.050978 -205.35581 -455.09091 0 867800 -455.0912 -455.0912 -23.394793 -11.645749 -9.1029138 -49.435717 -455.0912 0 867900 -455.09121 -455.09121 0.30499083 -1.5617478 -0.69896749 3.1756878 -455.09121 0 868000 -455.09122 -455.09122 -1.0230355 -3.1420637 -0.82597682 0.89893412 -455.09122 0 868100 -455.09122 -455.09122 1.0499185 0.92722874 1.2041792 1.0183476 -455.09122 0 868200 -455.09122 -455.09122 0.1330939 -0.19429133 -0.22918376 0.8227568 -455.09122 0 868300 -455.09122 -455.09122 0.33209636 0.36332994 0.47045835 0.16250077 -455.09122 0 868400 -455.09122 -455.09122 -0.018740263 0.15115411 0.33446634 -0.54184124 -455.09122 0 868500 -455.09122 -455.09122 -0.00050287046 0.00057701884 -0.0038350509 0.0017494206 -455.09122 0 868600 -455.09122 -455.09122 -2.5960071e-06 -1.4990689e-06 -2.0370699e-06 -4.2518825e-06 -455.09122 0 868700 -455.09122 -455.09122 1.873805e-08 -2.4148462e-09 2.2005752e-09 5.6428422e-08 -455.09122 0 868800 -455.09122 -455.09122 3.5280657e-08 -2.6370295e-09 6.4051711e-08 4.4427289e-08 -455.09122 0 868900 -455.09122 -455.09122 2.0756158e-09 9.0099458e-10 -1.0803443e-09 6.4061971e-09 -455.09122 0 868918 -455.09122 -455.09122 2.6135733e-10 -5.9079614e-10 -6.5603581e-09 7.9352262e-09 -455.09122 0 Loop time of 12.3281 on 1 procs for 1266 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.086815662 -455.091216052 -455.091216052 Force two-norm initial, final = 1.37158 8.71137e-12 Force max component initial, final = 1.31158 6.50924e-12 Final line search alpha, max atom move = 1 6.50924e-12 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.202 | 10.202 | 10.202 | 0.0 | 82.75 Neigh | 0.51379 | 0.51379 | 0.51379 | 0.0 | 4.17 Comm | 0.40139 | 0.40139 | 0.40139 | 0.0 | 3.26 Output | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.00 Modify | 0.022964 | 0.022964 | 0.022964 | 0.0 | 0.19 Other | | 1.188 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24982 ave 24982 max 24982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24982 Ave neighs/atom = 215.362 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868918 -455.22928 -455.22928 -493.46413 325.99064 88.146436 -1894.5295 -455.22928 0 869000 -455.23536 -455.23536 1.8334531 13.759301 4.7563213 -13.015263 -455.23536 0 869100 -455.23546 -455.23546 4.4650351 3.9637262 1.0882523 8.3431267 -455.23546 0 869200 -455.23547 -455.23547 -3.6404848 -0.0011255583 -6.5090736 -4.4112551 -455.23547 0 869300 -455.23547 -455.23547 -0.49654689 0.92659009 -0.27080048 -2.1454303 -455.23547 0 869382 -455.23547 -455.23547 -0.0052377995 -0.0034821629 0.010906146 -0.023137381 -455.23547 0 Loop time of 4.95175 on 1 procs for 464 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 = -455.229284845 -455.235469517 -455.235469517 Force two-norm initial, final = 1.63077 2.99695e-05 Force max component initial, final = 1.55349 1.89737e-05 Final line search alpha, max atom move = 1 1.89737e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8271 | 3.8271 | 3.8271 | 0.0 | 77.29 Neigh | 0.52257 | 0.52257 | 0.52257 | 0.0 | 10.55 Comm | 0.17396 | 0.17396 | 0.17396 | 0.0 | 3.51 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.02 Other | | 0.4271 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24974 ave 24974 max 24974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24974 Ave neighs/atom = 215.293 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869382 -455.40046 -455.40046 -427.12316 412.12147 131.12489 -1824.6159 -455.40046 0 869400 -455.40629 -455.40629 43.301363 104.08869 -44.463973 70.279375 -455.40629 0 869500 -455.40732 -455.40732 65.538317 113.8601 22.073486 60.681364 -455.40732 0 869600 -455.40736 -455.40736 0.10711574 -0.44431012 0.23171827 0.53393908 -455.40736 0 869700 -455.40736 -455.40736 -0.67818615 -0.55018885 -1.049298 -0.43507164 -455.40736 0 869800 -455.40736 -455.40736 -0.026180541 -0.020923501 -0.033552278 -0.024065845 -455.40736 0 869900 -455.40736 -455.40736 0.00036384687 0.0014658855 -0.00076894476 0.00039459985 -455.40736 0 869993 -455.40736 -455.40736 -4.7203895e-06 -5.6435958e-06 -3.2655771e-06 -5.2519955e-06 -455.40736 0 Loop time of 6.16063 on 1 procs for 611 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.400461504 -455.407361726 -455.407361726 Force two-norm initial, final = 1.60574 8.76823e-09 Force max component initial, final = 1.4956 4.62381e-09 Final line search alpha, max atom move = 1 4.62381e-09 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0172 | 5.0172 | 5.0172 | 0.0 | 81.44 Neigh | 0.46779 | 0.46779 | 0.46779 | 0.0 | 7.59 Comm | 0.24044 | 0.24044 | 0.24044 | 0.0 | 3.90 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.017527 | 0.017527 | 0.017527 | 0.0 | 0.28 Other | | 0.4174 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24982 ave 24982 max 24982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24982 Ave neighs/atom = 215.362 Neighbor list builds = 86 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869993 -455.59388 -455.59388 -473.22401 415.17493 174.96815 -2009.8151 -455.59388 0 870000 -455.59962 -455.59962 220.90256 187.01522 67.335318 408.35715 -455.59962 0 870100 -455.60243 -455.60243 29.283362 13.175856 43.965897 30.708333 -455.60243 0 870200 -455.60248 -455.60248 3.6084691 1.1302902 3.6164637 6.0786533 -455.60248 0 870300 -455.60248 -455.60248 2.0855633 1.1064511 2.5073645 2.6428744 -455.60248 0 870400 -455.60248 -455.60248 0.47650479 1.3368458 0.0041838438 0.088484733 -455.60248 0 870500 -455.60248 -455.60248 -0.0038875989 -0.01661271 -0.010963388 0.015913301 -455.60248 0 870600 -455.60248 -455.60248 1.7320613e-06 0.0001622499 -0.00031298886 0.00015593514 -455.60248 0 870678 -455.60248 -455.60248 -3.8592962e-07 -4.4860754e-07 6.9851899e-07 -1.4077003e-06 -455.60248 0 Loop time of 6.88613 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 = -455.593883494 -455.602481303 -455.602481303 Force two-norm initial, final = 1.7651 1.46498e-09 Force max component initial, final = 1.64687 1.15363e-09 Final line search alpha, max atom move = 1 1.15363e-09 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3877 | 5.3877 | 5.3877 | 0.0 | 78.24 Neigh | 0.41835 | 0.41835 | 0.41835 | 0.0 | 6.08 Comm | 0.24077 | 0.24077 | 0.24077 | 0.0 | 3.50 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0013323 | 0.0013323 | 0.0013323 | 0.0 | 0.02 Other | | 0.8377 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870678 -455.80308 -455.80308 -436.12101 560.78448 237.0417 -2106.1892 -455.80308 0 870700 -455.81167 -455.81167 -130.0525 14.767379 -198.62468 -206.3002 -455.81167 0 870800 -455.81284 -455.81284 0.28695259 -1.7322143 -1.3062213 3.8992934 -455.81284 0 870900 -455.81285 -455.81285 -0.90247277 3.2547603 -3.8773967 -2.0847819 -455.81285 0 871000 -455.81285 -455.81285 -0.17690255 -0.16557584 -0.31813579 -0.046996008 -455.81285 0 871100 -455.81285 -455.81285 0.00046291583 -0.0026158886 0.009270682 -0.0052660459 -455.81285 0 871200 -455.81285 -455.81285 1.9504175e-05 0.00017297511 -9.3478138e-05 -2.098445e-05 -455.81285 0 871300 -455.81285 -455.81285 -2.6590819e-07 -3.2336672e-07 -2.1760003e-07 -2.5675782e-07 -455.81285 0 871400 -455.81285 -455.81285 -1.8945205e-08 3.0614133e-08 7.3789597e-09 -9.4828708e-08 -455.81285 0 871475 -455.81285 -455.81285 -7.4411723e-09 -6.8953323e-10 -1.5331874e-08 -6.30211e-09 -455.81285 0 Loop time of 7.87213 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 = -455.803080337 -455.812846648 -455.812846648 Force two-norm initial, final = 1.87758 1.54577e-11 Force max component initial, final = 1.72524 1.25551e-11 Final line search alpha, max atom move = 1 1.25551e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6716 | 6.6716 | 6.6716 | 0.0 | 84.75 Neigh | 0.31145 | 0.31145 | 0.31145 | 0.0 | 3.96 Comm | 0.20474 | 0.20474 | 0.20474 | 0.0 | 2.60 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0015562 | 0.0015562 | 0.0015562 | 0.0 | 0.02 Other | | 0.6825 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871475 -456.02047 -456.02047 -477.54549 478.94231 245.3316 -2156.9104 -456.02047 0 871500 -456.02993 -456.02993 5.5586423 -37.610933 -8.5217905 62.808651 -456.02993 0 871600 -456.03105 -456.03105 15.929495 14.963178 15.309931 17.515375 -456.03105 0 871700 -456.03106 -456.03106 -3.1310799 -3.40219 0.52305335 -6.514103 -456.03106 0 871800 -456.03106 -456.03106 -1.5470886 -0.77328762 -2.3202381 -1.5477401 -456.03106 0 871900 -456.03106 -456.03106 -0.037994317 -0.023915683 -0.063460784 -0.026606485 -456.03106 0 872000 -456.03106 -456.03106 -0.037269267 -0.1159227 0.10238875 -0.098273849 -456.03106 0 872100 -456.03106 -456.03106 -0.004667281 -0.026937038 0.025775826 -0.012840631 -456.03106 0 872200 -456.03106 -456.03106 1.6135379e-05 0.00029725025 -0.00044741099 0.00019856688 -456.03106 0 872232 -456.03106 -456.03106 -4.0649031e-05 -5.040106e-05 3.9801762e-06 -7.5526209e-05 -456.03106 0 Loop time of 7.75136 on 1 procs for 757 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 = -456.020469733 -456.031060938 -456.031060938 Force two-norm initial, final = 1.90688 1.22529e-06 Force max component initial, final = 1.76621 2.21794e-07 Final line search alpha, max atom move = 1 2.21794e-07 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1008 | 6.1008 | 6.1008 | 0.0 | 78.71 Neigh | 0.56179 | 0.56179 | 0.56179 | 0.0 | 7.25 Comm | 0.28358 | 0.28358 | 0.28358 | 0.0 | 3.66 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.021911 | 0.021911 | 0.021911 | 0.0 | 0.28 Other | | 0.783 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 121 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872232 -456.23852 -456.23852 -504.54595 352.3053 254.57536 -2120.5185 -456.23852 0 872300 -456.24885 -456.24885 -1.0296888 7.6241692 4.6901727 -15.403408 -456.24885 0 872400 -456.24906 -456.24906 -12.314117 -20.67741 -5.2378549 -11.027087 -456.24906 0 872500 -456.24907 -456.24907 0.62056627 1.4081025 0.4286919 0.02490441 -456.24907 0 872600 -456.24907 -456.24907 -0.0019112221 0.0074389304 0.0074721062 -0.020644703 -456.24907 0 872678 -456.24907 -456.24907 5.1146937e-06 -8.4766831e-05 0.00011072605 -1.0615139e-05 -456.24907 0 Loop time of 4.54666 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 = -456.238521563 -456.249066338 -456.249066338 Force two-norm initial, final = 1.85993 4.18403e-07 Force max component initial, final = 1.73579 9.19121e-08 Final line search alpha, max atom move = 1 9.19121e-08 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7859 | 3.7859 | 3.7859 | 0.0 | 83.27 Neigh | 0.3642 | 0.3642 | 0.3642 | 0.0 | 8.01 Comm | 0.12924 | 0.12924 | 0.12924 | 0.0 | 2.84 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.041683 | 0.041683 | 0.041683 | 0.0 | 0.92 Other | | 0.2255 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872678 -456.44548 -456.44548 -412.93956 260.44082 453.15971 -1952.4192 -456.44548 0 872700 -456.45341 -456.45341 418.39567 258.13335 412.83645 584.2172 -456.45341 0 872800 -456.45459 -456.45459 -58.676538 -52.090324 -51.931237 -72.008052 -456.45459 0 872900 -456.45471 -456.45471 -1.5914344 -3.5555494 -17.900256 16.681502 -456.45471 0 873000 -456.45472 -456.45472 0.92584759 2.5804579 -0.44186142 0.63894625 -456.45472 0 873100 -456.45472 -456.45472 -0.048285173 -0.071328778 -0.062877767 -0.010648975 -456.45472 0 873200 -456.45472 -456.45472 -0.0070426684 0.047710534 -0.10124821 0.032409668 -456.45472 0 873300 -456.45472 -456.45472 -0.0019895847 0.012166328 -0.0073972317 -0.01073785 -456.45472 0 873400 -456.45472 -456.45472 -0.0012159332 -0.0012241533 -0.00066134526 -0.0017623009 -456.45472 0 873500 -456.45472 -456.45472 -1.7732796e-06 -2.4308186e-06 -1.9538129e-06 -9.3520719e-07 -456.45472 0 873600 -456.45472 -456.45472 -1.7211886e-08 4.8244906e-08 -1.1569502e-07 1.5814453e-08 -456.45472 0 873700 -456.45472 -456.45472 -1.186921e-08 -8.1256721e-09 -1.7428685e-08 -1.0053273e-08 -456.45472 0 873725 -456.45472 -456.45472 -8.8660243e-10 4.943205e-10 -8.639688e-10 -2.290159e-09 -456.45472 0 Loop time of 10.894 on 1 procs for 1047 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.445477373 -456.454715406 -456.454715406 Force two-norm initial, final = 1.73602 3.49733e-12 Force max component initial, final = 1.59764 1.87447e-12 Final line search alpha, max atom move = 1 1.87447e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2927 | 8.2927 | 8.2927 | 0.0 | 76.12 Neigh | 0.91345 | 0.91345 | 0.91345 | 0.0 | 8.38 Comm | 0.52867 | 0.52867 | 0.52867 | 0.0 | 4.85 Output | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.00 Modify | 0.0021195 | 0.0021195 | 0.0021195 | 0.0 | 0.02 Other | | 1.157 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4786 ave 4786 max 4786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 213 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873725 -456.62834 -456.62834 -359.98777 73.50722 548.91083 -1702.3814 -456.62834 0 873800 -456.63546 -456.63546 -47.128706 139.93796 -75.27615 -206.04793 -456.63546 0 873900 -456.63559 -456.63559 0.86734837 0.57198586 -0.6328189 2.6628781 -456.63559 0 874000 -456.63559 -456.63559 0.20296304 -1.3798069 -0.61837632 2.6070723 -456.63559 0 874100 -456.63559 -456.63559 0.054639406 0.35107502 0.179109 -0.36626581 -456.63559 0 874200 -456.63559 -456.63559 -0.02828642 0.079642399 -0.3249481 0.16044644 -456.63559 0 874300 -456.63559 -456.63559 -0.030584984 -0.018503407 0.23324437 -0.30649591 -456.63559 0 874400 -456.63559 -456.63559 -0.017102226 0.04272808 -0.20157663 0.10754187 -456.63559 0 874500 -456.63559 -456.63559 0.00073282142 0.0014026776 0.0019375785 -0.0011417918 -456.63559 0 874600 -456.63559 -456.63559 1.9177464e-06 1.5583811e-06 2.2683957e-06 1.9264624e-06 -456.63559 0 874700 -456.63559 -456.63559 3.1423989e-09 2.2972363e-09 3.4501898e-09 3.6797705e-09 -456.63559 0 874716 -456.63559 -456.63559 3.6729154e-09 2.7609578e-09 -2.1542842e-09 1.0412072e-08 -456.63559 0 Loop time of 9.79927 on 1 procs for 991 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.628342333 -456.635592281 -456.635592281 Force two-norm initial, final = 1.53696 1.47365e-11 Force max component initial, final = 1.39265 8.51975e-12 Final line search alpha, max atom move = 1 8.51975e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1567 | 8.1567 | 8.1567 | 0.0 | 83.24 Neigh | 0.44734 | 0.44734 | 0.44734 | 0.0 | 4.57 Comm | 0.27695 | 0.27695 | 0.27695 | 0.0 | 2.83 Output | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.00 Modify | 0.0020089 | 0.0020089 | 0.0020089 | 0.0 | 0.02 Other | | 0.9159 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4785 ave 4785 max 4785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874716 -456.77671 -456.77671 -162.64943 65.770068 659.38463 -1213.103 -456.77671 0 874800 -456.78098 -456.78098 -5.6968951 -12.068005 21.959596 -26.982276 -456.78098 0 874900 -456.78105 -456.78105 -1.4459733 -3.6347005 -4.7894655 4.0862461 -456.78105 0 875000 -456.78105 -456.78105 0.63864146 3.2047928 -2.8585655 1.5696971 -456.78105 0 875100 -456.78105 -456.78105 0.68892682 1.1340851 0.30195362 0.6307417 -456.78105 0 875200 -456.78106 -456.78106 0.74093333 0.58904126 1.5206165 0.11314223 -456.78106 0 875300 -456.78106 -456.78106 -0.86680158 -0.62264309 -1.0179212 -0.95984045 -456.78106 0 875400 -456.78106 -456.78106 -0.18112258 -0.30003229 -0.34550775 0.1021723 -456.78106 0 875500 -456.78106 -456.78106 -0.06364719 0.025387017 -0.03793194 -0.17839665 -456.78106 0 875600 -456.78106 -456.78106 0.038565285 0.035838427 0.014206137 0.065651292 -456.78106 0 875700 -456.78106 -456.78106 -0.20353187 -0.23553893 -0.19124483 -0.18381184 -456.78106 0 875800 -456.78106 -456.78106 0.029784602 -0.1346766 -0.068651199 0.29268161 -456.78106 0 875900 -456.78106 -456.78106 4.4264037e-05 -0.00073956947 0.0010663275 -0.00019396588 -456.78106 0 875985 -456.78106 -456.78106 -7.0909439e-06 -3.6501608e-06 -1.5151437e-05 -2.471234e-06 -456.78106 0 Loop time of 12.484 on 1 procs for 1269 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.776712448 -456.781055188 -456.781055188 Force two-norm initial, final = 1.18945 1.30369e-08 Force max component initial, final = 0.992166 1.23881e-08 Final line search alpha, max atom move = 1 1.23881e-08 Iterations, force evaluations = 1269 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.547 | 10.547 | 10.547 | 0.0 | 84.49 Neigh | 0.50497 | 0.50497 | 0.50497 | 0.0 | 4.04 Comm | 0.35813 | 0.35813 | 0.35813 | 0.0 | 2.87 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.00 Modify | 0.022944 | 0.022944 | 0.022944 | 0.0 | 0.18 Other | | 1.05 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875985 -456.88357 -456.88357 -52.180881 -65.593882 778.15712 -869.10588 -456.88357 0 876000 -456.88542 -456.88542 -13.540994 49.797396 -44.793699 -45.626679 -456.88542 0 876100 -456.8858 -456.8858 -2.9451744 -4.3701726 -1.816919 -2.6484316 -456.8858 0 876200 -456.8858 -456.8858 0.86359684 0.89778369 0.25439609 1.4386107 -456.8858 0 876300 -456.8858 -456.8858 0.0402641 0.73216068 0.6190734 -1.2304418 -456.8858 0 876400 -456.8858 -456.8858 0.1779808 0.10530936 0.41940617 0.0092268553 -456.8858 0 876500 -456.8858 -456.8858 0.078082129 0.094052117 0.025381948 0.11481232 -456.8858 0 876600 -456.8858 -456.8858 0.0037409356 -0.00082421616 -0.00033999419 0.012387017 -456.8858 0 876700 -456.8858 -456.8858 -1.1470646e-05 -2.6963895e-05 -2.2389935e-05 1.4941891e-05 -456.8858 0 876800 -456.8858 -456.8858 -7.1927745e-09 -4.3046012e-09 -1.1870639e-08 -5.403083e-09 -456.8858 0 876900 -456.8858 -456.8858 2.6741632e-08 -4.7899445e-09 1.2350838e-07 -3.8493542e-08 -456.8858 0 877000 -456.8858 -456.8858 -3.0972976e-08 -3.8577401e-08 -3.5985411e-08 -1.8356116e-08 -456.8858 0 877100 -456.8858 -456.8858 -1.4979104e-09 -1.3462923e-10 -1.6755255e-10 -4.1915493e-09 -456.8858 0 877174 -456.8858 -456.8858 -9.9926992e-09 -1.3146664e-08 -3.4524663e-09 -1.3378967e-08 -456.8858 0 Loop time of 11.4691 on 1 procs for 1189 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.88357375 -456.885800615 -456.885800615 Force two-norm initial, final = 0.989928 1.58097e-11 Force max component initial, final = 0.710745 1.09435e-11 Final line search alpha, max atom move = 1 1.09435e-11 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4007 | 9.4007 | 9.4007 | 0.0 | 81.97 Neigh | 0.37231 | 0.37231 | 0.37231 | 0.0 | 3.25 Comm | 0.47695 | 0.47695 | 0.47695 | 0.0 | 4.16 Output | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.00 Modify | 0.0023561 | 0.0023561 | 0.0023561 | 0.0 | 0.02 Other | | 1.216 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877174 -456.94764 -456.94764 -3.8216809 -367.3005 823.68787 -467.85241 -456.94764 0 877200 -456.94836 -456.94836 17.148607 40.058792 -14.080119 25.467149 -456.94836 0 877300 -456.94842 -456.94842 6.8474118 6.8009228 4.7027414 9.0385712 -456.94842 0 877400 -456.94843 -456.94843 -1.709004 -2.4081215 -1.462553 -1.2563375 -456.94843 0 877500 -456.94843 -456.94843 -0.0023401511 0.0053974007 -0.001412083 -0.011005771 -456.94843 0 877600 -456.94843 -456.94843 -0.0002819988 0.00024797632 -0.00074381575 -0.00035015698 -456.94843 0 877700 -456.94843 -456.94843 5.6689251e-07 6.442646e-07 7.2937642e-07 3.270365e-07 -456.94843 0 877738 -456.94843 -456.94843 -2.5677159e-09 4.0936654e-10 -1.1096764e-08 2.9842498e-09 -456.94843 0 Loop time of 5.51129 on 1 procs for 564 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 = -456.947636983 -456.948426003 -456.948426003 Force two-norm initial, final = 0.843663 1.95739e-11 Force max component initial, final = 0.673567 9.07142e-12 Final line search alpha, max atom move = 1 9.07142e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6367 | 4.6367 | 4.6367 | 0.0 | 84.13 Neigh | 0.26013 | 0.26013 | 0.26013 | 0.0 | 4.72 Comm | 0.16641 | 0.16641 | 0.16641 | 0.0 | 3.02 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.02 Other | | 0.4467 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4790 ave 4790 max 4790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877738 -456.96613 -456.96613 -37.409265 -778.10585 825.04484 -159.16678 -456.96613 0 877800 -456.96644 -456.96644 -3.0841047 -14.682988 3.6013268 1.8293471 -456.96644 0 877900 -456.96644 -456.96644 0.85090112 -0.044376691 2.4250832 0.17199681 -456.96644 0 878000 -456.96644 -456.96644 0.25871714 0.43973149 0.25280879 0.083611146 -456.96644 0 878100 -456.96644 -456.96644 -0.0063556739 -0.008535002 -0.0047193668 -0.0058126528 -456.96644 0 878184 -456.96644 -456.96644 -0.00070214738 -0.00057454049 -0.00060476055 -0.00092714111 -456.96644 0 Loop time of 4.38241 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 = -456.966126832 -456.966444113 -456.966444113 Force two-norm initial, final = 0.937972 1.04598e-06 Force max component initial, final = 0.674674 7.58181e-07 Final line search alpha, max atom move = 1 7.58181e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5857 | 3.5857 | 3.5857 | 0.0 | 81.82 Neigh | 0.16532 | 0.16532 | 0.16532 | 0.0 | 3.77 Comm | 0.15967 | 0.15967 | 0.15967 | 0.0 | 3.64 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.00 Modify | 0.021333 | 0.021333 | 0.021333 | 0.0 | 0.49 Other | | 0.4503 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878184 -456.94604 -456.94604 43.690947 -878.66871 828.18502 181.55654 -456.94604 0 878200 -456.94637 -456.94637 -17.630931 -23.979983 -32.643726 3.7309156 -456.94637 0 878300 -456.94639 -456.94639 -0.76010874 1.4597473 -1.5130817 -2.2269918 -456.94639 0 878400 -456.94639 -456.94639 -0.19469686 -0.37892805 -0.22552011 0.020357575 -456.94639 0 878500 -456.94639 -456.94639 -0.02662257 -0.078245029 0.034265477 -0.035888159 -456.94639 0 878561 -456.94639 -456.94639 -0.0049058472 -0.052650595 -0.04038859 0.078321643 -456.94639 0 Loop time of 3.72159 on 1 procs for 377 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 = -456.946039284 -456.946389935 -456.946389935 Force two-norm initial, final = 0.999994 8.67833e-05 Force max component initial, final = 0.71851 6.40439e-05 Final line search alpha, max atom move = 1 6.40439e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1016 | 3.1016 | 3.1016 | 0.0 | 83.34 Neigh | 0.13993 | 0.13993 | 0.13993 | 0.0 | 3.76 Comm | 0.11938 | 0.11938 | 0.11938 | 0.0 | 3.21 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.02 Other | | 0.3597 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878561 -456.89788 -456.89788 72.591408 -966.38469 762.00099 422.15793 -456.89788 0 878600 -456.89855 -456.89855 16.402846 11.235559 33.585249 4.3877297 -456.89855 0 878700 -456.89857 -456.89857 3.5090177 1.1111266 2.7203411 6.6955855 -456.89857 0 878800 -456.89857 -456.89857 0.83996689 -0.5070834 2.50834 0.5186441 -456.89857 0 878900 -456.89857 -456.89857 -0.10182062 -0.12039561 -0.069208447 -0.11585782 -456.89857 0 879000 -456.89857 -456.89857 -2.2266418e-05 0.00036382012 -0.0003963216 -3.4297776e-05 -456.89857 0 879100 -456.89857 -456.89857 4.3130521e-06 4.038635e-06 4.4132277e-06 4.4872937e-06 -456.89857 0 879172 -456.89857 -456.89857 1.0770398e-08 1.0826352e-08 1.0308379e-08 1.1176464e-08 -456.89857 0 Loop time of 5.95019 on 1 procs for 611 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.897881172 -456.898574216 -456.898574216 Force two-norm initial, final = 1.07031 2.03103e-11 Force max component initial, final = 0.790256 9.13876e-12 Final line search alpha, max atom move = 1 9.13876e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0322 | 5.0322 | 5.0322 | 0.0 | 84.57 Neigh | 0.19175 | 0.19175 | 0.19175 | 0.0 | 3.22 Comm | 0.19313 | 0.19313 | 0.19313 | 0.0 | 3.25 Output | 0.016601 | 0.016601 | 0.016601 | 0.0 | 0.28 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.02 Other | | 0.5153 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879172 -456.8356 -456.8356 -24.245818 -1099.3404 556.39919 470.20375 -456.8356 0 879200 -456.8364 -456.8364 7.9061833 7.107281 12.312778 4.2984911 -456.8364 0 879300 -456.83645 -456.83645 2.8618312 2.0868194 2.984932 3.5137423 -456.83645 0 879400 -456.83645 -456.83645 0.13342476 1.4688144 -0.30467567 -0.76386442 -456.83645 0 879500 -456.83645 -456.83645 0.036355537 0.07148167 0.088798883 -0.051213941 -456.83645 0 879600 -456.83645 -456.83645 -0.004974062 -0.018895154 -0.048353347 0.052326315 -456.83645 0 879700 -456.83645 -456.83645 -4.3261907e-06 2.5984693e-05 2.3912981e-05 -6.2876246e-05 -456.83645 0 879800 -456.83645 -456.83645 3.3688321e-08 -8.4388906e-08 1.3133244e-07 5.4121427e-08 -456.83645 0 879838 -456.83645 -456.83645 6.6839068e-08 1.4049603e-07 -3.7261337e-09 6.3747304e-08 -456.83645 0 Loop time of 6.41434 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 = -456.835596544 -456.836451528 -456.836451528 Force two-norm initial, final = 1.08809 1.62015e-10 Force max component initial, final = 0.899016 1.1494e-10 Final line search alpha, max atom move = 1 1.1494e-10 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3265 | 5.3265 | 5.3265 | 0.0 | 83.04 Neigh | 0.13141 | 0.13141 | 0.13141 | 0.0 | 2.05 Comm | 0.31784 | 0.31784 | 0.31784 | 0.0 | 4.96 Output | 0.016581 | 0.016581 | 0.016581 | 0.0 | 0.26 Modify | 0.0012827 | 0.0012827 | 0.0012827 | 0.0 | 0.02 Other | | 0.6207 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879838 -456.77026 -456.77026 44.602856 -822.99522 483.4931 473.31068 -456.77026 0 879900 -456.77109 -456.77109 24.896273 31.538943 7.8322559 35.31762 -456.77109 0 880000 -456.7711 -456.7711 -0.18260395 -0.016637702 0.063688877 -0.59486302 -456.7711 0 880100 -456.7711 -456.7711 -0.11983152 -0.037156264 -0.43719306 0.11485475 -456.7711 0 880200 -456.7711 -456.7711 0.35475994 -0.60276193 -0.3335266 2.0005684 -456.7711 0 880300 -456.7711 -456.7711 0.00745068 -0.058306482 0.0041021728 0.076556349 -456.7711 0 880400 -456.7711 -456.7711 0.00015884234 0.00024835083 -1.1375612e-05 0.00023955179 -456.7711 0 880500 -456.7711 -456.7711 8.4692386e-06 1.5493937e-05 -3.2245899e-06 1.3138369e-05 -456.7711 0 880600 -456.7711 -456.7711 1.3081463e-08 1.741034e-07 -4.7392348e-08 -8.7466666e-08 -456.7711 0 880673 -456.7711 -456.7711 1.0885839e-09 2.4326008e-09 3.0734392e-09 -2.2402884e-09 -456.7711 0 Loop time of 7.98239 on 1 procs for 835 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.770255693 -456.77110136 -456.77110136 Force two-norm initial, final = 0.886031 4.38112e-12 Force max component initial, final = 0.673018 2.51293e-12 Final line search alpha, max atom move = 1 2.51293e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4367 | 6.4367 | 6.4367 | 0.0 | 80.64 Neigh | 0.18604 | 0.18604 | 0.18604 | 0.0 | 2.33 Comm | 0.40711 | 0.40711 | 0.40711 | 0.0 | 5.10 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.021935 | 0.021935 | 0.021935 | 0.0 | 0.27 Other | | 0.9303 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880673 -456.71085 -456.71085 94.331151 -650.7475 426.95412 506.78683 -456.71085 0 880700 -456.71158 -456.71158 6.0493324 -3.2726965 25.773977 -4.353283 -456.71158 0 880800 -456.71163 -456.71163 2.1508449 -0.7570915 1.1428877 6.0667386 -456.71163 0 880900 -456.71163 -456.71163 0.68566577 -0.44003762 0.94943081 1.5476041 -456.71163 0 881000 -456.71163 -456.71163 1.1729522 1.2387885 1.1181059 1.1619621 -456.71163 0 881100 -456.71163 -456.71163 0.013932789 0.0145876 0.01601604 0.011194726 -456.71163 0 881200 -456.71163 -456.71163 -7.7532105e-06 2.5590296e-05 -2.7822113e-05 -2.1027814e-05 -456.71163 0 881257 -456.71163 -456.71163 4.8620803e-06 7.3166981e-06 5.5499595e-06 1.7195832e-06 -456.71163 0 Loop time of 5.73245 on 1 procs for 584 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 = -456.710847011 -456.711629212 -456.711629212 Force two-norm initial, final = 0.775016 1.12483e-08 Force max component initial, final = 0.532174 5.98526e-09 Final line search alpha, max atom move = 1 5.98526e-09 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8076 | 4.8076 | 4.8076 | 0.0 | 83.87 Neigh | 0.17919 | 0.17919 | 0.17919 | 0.0 | 3.13 Comm | 0.26937 | 0.26937 | 0.26937 | 0.0 | 4.70 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.02 Other | | 0.4749 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881257 -456.66225 -456.66225 104.78785 -518.50882 362.75801 470.11434 -456.66225 0 881300 -456.6628 -456.6628 -34.736578 -28.410018 -32.70021 -43.099506 -456.6628 0 881400 -456.66282 -456.66282 -1.4694498 -2.2802316 -6.4289761 4.3008583 -456.66282 0 881500 -456.66282 -456.66282 -0.15905794 0.5466804 -0.034359004 -0.98949522 -456.66282 0 881600 -456.66282 -456.66282 0.40358495 0.12293098 0.14782376 0.94000012 -456.66282 0 881632 -456.66282 -456.66282 0.072388456 0.069305186 0.086085304 0.061774879 -456.66282 0 Loop time of 3.7141 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 = -456.662252445 -456.662821599 -456.662821599 Force two-norm initial, final = 0.657098 0.000157243 Force max component initial, final = 0.424054 7.0399e-05 Final line search alpha, max atom move = 1 7.0399e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1301 | 3.1301 | 3.1301 | 0.0 | 84.28 Neigh | 0.2074 | 0.2074 | 0.2074 | 0.0 | 5.58 Comm | 0.082834 | 0.082834 | 0.082834 | 0.0 | 2.23 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.00 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.02 Other | | 0.2929 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881632 -456.62915 -456.62915 -84.521708 -347.93478 209.39906 -115.0294 -456.62915 0 881700 -456.62948 -456.62948 -2.2177229 1.9186298 12.247911 -20.819709 -456.62948 0 881800 -456.62951 -456.62951 35.304734 24.170252 21.133234 60.610716 -456.62951 0 881900 -456.62952 -456.62952 -0.73142577 -1.9333866 -0.18242348 -0.078467187 -456.62952 0 882000 -456.62952 -456.62952 -0.80206185 -1.4974087 0.12328652 -1.0320634 -456.62952 0 882100 -456.62952 -456.62952 -0.046181747 -0.013270636 -0.14221414 0.016939536 -456.62952 0 882200 -456.62952 -456.62952 -0.0082002426 -0.017811662 0.0005528543 -0.0073419196 -456.62952 0 882300 -456.62952 -456.62952 -7.4044581e-05 -5.7805212e-07 -0.00013172943 -8.9826264e-05 -456.62952 0 882400 -456.62952 -456.62952 -2.9981895e-07 -7.0573977e-08 -5.3435665e-07 -2.9452623e-07 -456.62952 0 882490 -456.62952 -456.62952 1.3291373e-09 2.1403658e-09 1.2517471e-09 5.952991e-10 -456.62952 0 Loop time of 8.42964 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 = -456.629151914 -456.629522305 -456.629522305 Force two-norm initial, final = 0.353835 3.24765e-12 Force max component initial, final = 0.28457 1.75067e-12 Final line search alpha, max atom move = 1 1.75067e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8577 | 6.8577 | 6.8577 | 0.0 | 81.35 Neigh | 0.3638 | 0.3638 | 0.3638 | 0.0 | 4.32 Comm | 0.25734 | 0.25734 | 0.25734 | 0.0 | 3.05 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.038545 | 0.038545 | 0.038545 | 0.0 | 0.46 Other | | 0.9119 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882490 -456.61488 -456.61488 34.058654 -114.06008 87.898387 128.33765 -456.61488 0 882500 -456.61491 -456.61491 9.1694657 -4.8495997 35.993844 -3.6358469 -456.61491 0 882600 -456.61492 -456.61492 -1.2880903 -3.3315746 1.7205843 -2.2532806 -456.61492 0 882700 -456.61492 -456.61492 0.36725046 -0.20024628 0.94418259 0.35781506 -456.61492 0 882800 -456.61492 -456.61492 0.025391652 0.13543961 -0.057834623 -0.0014300269 -456.61492 0 882900 -456.61492 -456.61492 0.002937249 0.0015812642 0.0052543004 0.0019761824 -456.61492 0 883000 -456.61492 -456.61492 7.4470081e-07 3.207081e-06 -3.3551343e-07 -6.3746515e-07 -456.61492 0 883100 -456.61492 -456.61492 -5.3483146e-08 -6.2138933e-08 1.0770366e-08 -1.0908087e-07 -456.61492 0 883138 -456.61492 -456.61492 -3.4715108e-09 -4.2893215e-09 -9.5335977e-10 -5.1718513e-09 -456.61492 0 Loop time of 6.15512 on 1 procs for 648 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 = -456.614875687 -456.614922741 -456.614922741 Force two-norm initial, final = 0.161853 7.25702e-12 Force max component initial, final = 0.104959 4.22964e-12 Final line search alpha, max atom move = 1 4.22964e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1934 | 5.1934 | 5.1934 | 0.0 | 84.37 Neigh | 0.12764 | 0.12764 | 0.12764 | 0.0 | 2.07 Comm | 0.24625 | 0.24625 | 0.24625 | 0.0 | 4.00 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.021733 | 0.021733 | 0.021733 | 0.0 | 0.35 Other | | 0.5659 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883138 -456.62134 -456.62134 -263.663 -49.591529 -74.263425 -667.13404 -456.62134 0 883200 -456.62171 -456.62171 -54.999936 -8.6500757 -112.38728 -43.962458 -456.62171 0 883300 -456.62177 -456.62177 1.7862771 -5.3450806 6.6762825 4.0276295 -456.62177 0 883400 -456.62177 -456.62177 1.4422246 -0.11256923 2.1235283 2.3157146 -456.62177 0 883500 -456.62177 -456.62177 -0.25958541 -0.46965391 -0.094662696 -0.21443962 -456.62177 0 883600 -456.62177 -456.62177 -0.0041228736 -0.003978831 -0.0029975385 -0.0053922513 -456.62177 0 883700 -456.62177 -456.62177 -6.5182397e-06 -9.5064446e-06 -1.8672196e-06 -8.1810548e-06 -456.62177 0 883800 -456.62177 -456.62177 -5.1842637e-07 -4.6954264e-07 -4.8546902e-07 -6.0026746e-07 -456.62177 0 883887 -456.62177 -456.62177 7.3117902e-09 2.5341485e-08 -5.0502294e-09 1.6441153e-09 -456.62177 0 Loop time of 7.48145 on 1 procs for 749 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.621340884 -456.621774981 -456.621774981 Force two-norm initial, final = 0.553061 2.4495e-11 Force max component initial, final = 0.545614 2.07225e-11 Final line search alpha, max atom move = 1 2.07225e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2178 | 6.2178 | 6.2178 | 0.0 | 83.11 Neigh | 0.34731 | 0.34731 | 0.34731 | 0.0 | 4.64 Comm | 0.32129 | 0.32129 | 0.32129 | 0.0 | 4.29 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.021861 | 0.021861 | 0.021861 | 0.0 | 0.29 Other | | 0.5729 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883887 -456.64904 -456.64904 -118.91748 183.28322 -193.39116 -346.64449 -456.64904 0 883900 -456.64923 -456.64923 22.843076 46.352354 -68.512044 90.688918 -456.64923 0 884000 -456.64928 -456.64928 -1.3176938 -2.7019129 -3.8730938 2.6219252 -456.64928 0 884100 -456.64928 -456.64928 -0.5960416 -1.1244063 -0.11020483 -0.55351368 -456.64928 0 884200 -456.64928 -456.64928 -0.78488285 -1.3796212 -0.23816603 -0.73686129 -456.64928 0 884300 -456.64928 -456.64928 0.036120354 0.040608408 0.026538614 0.041214038 -456.64928 0 884351 -456.64928 -456.64928 -0.00039860445 0.0022412137 0.00032705853 -0.0037640856 -456.64928 0 Loop time of 4.52144 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 = -456.649043168 -456.649283078 -456.649283078 Force two-norm initial, final = 0.366144 3.86084e-06 Force max component initial, final = 0.28346 3.07805e-06 Final line search alpha, max atom move = 1 3.07805e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7544 | 3.7544 | 3.7544 | 0.0 | 83.04 Neigh | 0.16588 | 0.16588 | 0.16588 | 0.0 | 3.67 Comm | 0.22549 | 0.22549 | 0.22549 | 0.0 | 4.99 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.021211 | 0.021211 | 0.021211 | 0.0 | 0.47 Other | | 0.3543 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884351 -456.693 -456.693 -89.005727 489.47785 -329.00999 -427.48503 -456.693 0 884400 -456.69346 -456.69346 -31.046217 -11.483128 -10.303775 -71.351748 -456.69346 0 884500 -456.69349 -456.69349 7.0257406 14.497807 -1.5836322 8.1630472 -456.69349 0 884600 -456.69349 -456.69349 -0.64664587 -0.82846306 1.9673468 -3.0788213 -456.69349 0 884700 -456.69349 -456.69349 0.32695838 -0.1483047 0.74405184 0.38512802 -456.69349 0 884800 -456.69349 -456.69349 -0.42475461 -0.33759136 -0.23275753 -0.70391493 -456.69349 0 884900 -456.69349 -456.69349 -0.068876606 -0.027429665 -0.044414766 -0.13478539 -456.69349 0 885000 -456.69349 -456.69349 -0.033096488 -0.047800544 0.024431142 -0.075920063 -456.69349 0 885100 -456.69349 -456.69349 8.3177285e-05 0.00023523743 1.0697165e-05 3.5972633e-06 -456.69349 0 885200 -456.69349 -456.69349 0.00011209662 0.00013484547 9.8598493e-05 0.00010284589 -456.69349 0 885259 -456.69349 -456.69349 -2.681039e-08 -8.0716727e-09 -1.0932336e-08 -6.1427161e-08 -456.69349 0 Loop time of 8.86356 on 1 procs for 908 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 = -456.692998509 -456.693489245 -456.693489245 Force two-norm initial, final = 0.607143 6.82131e-11 Force max component initial, final = 0.400231 5.02303e-11 Final line search alpha, max atom move = 1 5.02303e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.376 | 7.376 | 7.376 | 0.0 | 83.22 Neigh | 0.31555 | 0.31555 | 0.31555 | 0.0 | 3.56 Comm | 0.40609 | 0.40609 | 0.40609 | 0.0 | 4.58 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.00 Modify | 0.042592 | 0.042592 | 0.042592 | 0.0 | 0.48 Other | | 0.723 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25157 ave 25157 max 25157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25157 Ave neighs/atom = 216.871 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885259 -456.74857 -456.74857 -205.71067 577.13578 -569.78397 -624.4838 -456.74857 0 885300 -456.74946 -456.74946 28.646588 52.239225 -16.729252 50.429792 -456.74946 0 885400 -456.74953 -456.74953 -4.5738829 -4.4703293 2.1814519 -11.432771 -456.74953 0 885500 -456.74954 -456.74954 0.83860107 -2.0526086 -2.605521 7.1739328 -456.74954 0 885600 -456.74954 -456.74954 0.55829146 1.2087418 -0.52635812 0.9924907 -456.74954 0 885700 -456.74954 -456.74954 -0.18944134 -0.27384725 0.069587663 -0.36406444 -456.74954 0 885800 -456.74954 -456.74954 -0.0091952412 -0.031605668 -0.035989914 0.040009858 -456.74954 0 885900 -456.74954 -456.74954 0.0002241913 0.00032146345 5.4067573e-05 0.00029704289 -456.74954 0 885945 -456.74954 -456.74954 -2.6990106e-06 7.1729019e-05 3.0758716e-05 -0.00011058477 -456.74954 0 Loop time of 6.9365 on 1 procs for 686 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 = -456.748568901 -456.74953644 -456.74953644 Force two-norm initial, final = 0.851781 1.11268e-07 Force max component initial, final = 0.510594 9.0421e-08 Final line search alpha, max atom move = 1 9.0421e-08 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5387 | 5.5387 | 5.5387 | 0.0 | 79.85 Neigh | 0.49325 | 0.49325 | 0.49325 | 0.0 | 7.11 Comm | 0.24925 | 0.24925 | 0.24925 | 0.0 | 3.59 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0013978 | 0.0013978 | 0.0013978 | 0.0 | 0.02 Other | | 0.6536 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885945 -456.81098 -456.81098 -218.60695 709.02814 -688.53315 -676.31585 -456.81098 0 886000 -456.8121 -456.8121 4.1791095 -2.6739469 23.691302 -8.4800268 -456.8121 0 886100 -456.81217 -456.81217 0.19372367 0.98870983 0.54347932 -0.95101815 -456.81217 0 886200 -456.81217 -456.81217 -1.5637495 -1.096457 -2.0652655 -1.5295261 -456.81217 0 886300 -456.81217 -456.81217 -2.7275897 -2.9532042 -2.3613414 -2.8682234 -456.81217 0 886400 -456.81217 -456.81217 0.053189573 0.076006428 0.030944054 0.052618236 -456.81217 0 886500 -456.81217 -456.81217 0.0027947669 0.0050274152 0.0033386858 1.8199617e-05 -456.81217 0 886503 -456.81217 -456.81217 -0.0052672359 -0.006786702 -0.0041468667 -0.0048681389 -456.81217 0 Loop time of 5.57852 on 1 procs for 558 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 = -456.810976744 -456.812167131 -456.812167131 Force two-norm initial, final = 0.994394 8.02339e-06 Force max component initial, final = 0.579651 5.54599e-06 Final line search alpha, max atom move = 1 5.54599e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6754 | 4.6754 | 4.6754 | 0.0 | 83.81 Neigh | 0.32881 | 0.32881 | 0.32881 | 0.0 | 5.89 Comm | 0.19186 | 0.19186 | 0.19186 | 0.0 | 3.44 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.02 Other | | 0.3811 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886503 -456.87073 -456.87073 -53.179532 997.97823 -615.49014 -542.02669 -456.87073 0 886600 -456.87171 -456.87171 -17.81588 -17.778398 -15.639198 -20.030044 -456.87171 0 886700 -456.87171 -456.87171 0.7309542 2.0771965 1.6030607 -1.4873945 -456.87171 0 886800 -456.87171 -456.87171 -1.9179447 -4.2983396 -0.61335296 -0.84214159 -456.87171 0 886900 -456.87171 -456.87171 0.044158564 0.042276019 -0.0030492879 0.093248961 -456.87171 0 886946 -456.87171 -456.87171 0.039627677 0.04319531 0.046728412 0.02895931 -456.87171 0 Loop time of 4.45646 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 = -456.870729835 -456.871712362 -456.871712362 Force two-norm initial, final = 1.06714 7.24152e-05 Force max component initial, final = 0.815774 3.82058e-05 Final line search alpha, max atom move = 1 3.82058e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5979 | 3.5979 | 3.5979 | 0.0 | 80.73 Neigh | 0.32426 | 0.32426 | 0.32426 | 0.0 | 7.28 Comm | 0.17324 | 0.17324 | 0.17324 | 0.0 | 3.89 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.02 Other | | 0.3601 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 57 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886946 -456.91808 -456.91808 -28.242728 1035.7409 -702.29899 -418.17012 -456.91808 0 887000 -456.91878 -456.91878 0.90403981 -21.608455 -28.935403 53.255978 -456.91878 0 887100 -456.91881 -456.91881 -0.87497242 -6.5136237 -7.859291 11.747997 -456.91881 0 887200 -456.91881 -456.91881 2.6981733 3.2096179 2.1652224 2.7196795 -456.91881 0 887300 -456.91881 -456.91881 0.38643621 0.40996457 0.3223981 0.42694596 -456.91881 0 887400 -456.91881 -456.91881 0.031827709 0.03064984 0.031480108 0.033353178 -456.91881 0 887500 -456.91881 -456.91881 0.0062416337 0.0084349783 0.0083290566 0.0019608663 -456.91881 0 887600 -456.91881 -456.91881 6.5559107e-05 4.0994815e-05 6.1957545e-05 9.3724962e-05 -456.91881 0 887697 -456.91881 -456.91881 3.4940211e-07 4.2357344e-07 2.6741721e-07 3.5721566e-07 -456.91881 0 Loop time of 7.91176 on 1 procs for 751 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 = -456.918077182 -456.918808019 -456.918808019 Force two-norm initial, final = 1.0853 6.87095e-10 Force max component initial, final = 0.846615 3.46078e-10 Final line search alpha, max atom move = 1 3.46078e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1016 | 6.1016 | 6.1016 | 0.0 | 77.12 Neigh | 0.85826 | 0.85826 | 0.85826 | 0.0 | 10.85 Comm | 0.28666 | 0.28666 | 0.28666 | 0.0 | 3.62 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.0014606 | 0.0014606 | 0.0014606 | 0.0 | 0.02 Other | | 0.6635 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 Neighbor list builds = 164 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887697 -456.94154 -456.94154 -106.61563 821.29557 -848.18173 -292.96072 -456.94154 0 887700 -456.94181 -456.94181 -4.0025388 -44.946037 112.04928 -79.110861 -456.94181 0 887800 -456.94197 -456.94197 -7.3362923 1.8568578 -6.8013634 -17.064372 -456.94197 0 887900 -456.94197 -456.94197 0.44352537 0.57437018 0.39980522 0.35640071 -456.94197 0 888000 -456.94197 -456.94197 0.090116932 0.12455087 0.10772131 0.038078611 -456.94197 0 888100 -456.94197 -456.94197 0.00067170443 -0.014061756 0.017024747 -0.00094787775 -456.94197 0 888200 -456.94197 -456.94197 2.7024704e-06 2.0594503e-06 2.3220345e-06 3.7259263e-06 -456.94197 0 888300 -456.94197 -456.94197 -4.0834844e-09 -5.0390605e-09 -6.7181326e-09 -4.9326006e-10 -456.94197 0 888306 -456.94197 -456.94197 -2.5212966e-09 2.7380405e-09 -2.403781e-08 1.3735879e-08 -456.94197 0 Loop time of 5.84956 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 = -456.941544786 -456.941973161 -456.941973161 Force two-norm initial, final = 0.996904 2.99614e-11 Force max component initial, final = 0.693292 1.96538e-11 Final line search alpha, max atom move = 1 1.96538e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2815 | 5.2815 | 5.2815 | 0.0 | 90.29 Neigh | 0.10107 | 0.10107 | 0.10107 | 0.0 | 1.73 Comm | 0.11012 | 0.11012 | 0.11012 | 0.0 | 1.88 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.02 Other | | 0.3554 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888306 -456.93285 -456.93285 17.580767 814.25302 -847.97832 86.467595 -456.93285 0 888400 -456.93319 -456.93319 -5.2434991 -8.3046078 -4.8523926 -2.573497 -456.93319 0 888500 -456.93319 -456.93319 0.77619194 0.88984355 -0.072146328 1.5108786 -456.93319 0 888600 -456.93319 -456.93319 0.38577211 -0.53965295 0.58295617 1.1140131 -456.93319 0 888700 -456.93319 -456.93319 -0.11195177 -0.019048811 -0.18623241 -0.13057409 -456.93319 0 888800 -456.93319 -456.93319 -0.066783473 -0.084784004 -0.063237678 -0.052328738 -456.93319 0 888900 -456.93319 -456.93319 -0.0047612889 0.0040814212 -0.020837561 0.0024722737 -456.93319 0 888965 -456.93319 -456.93319 0.00030744693 -0.003393018 0.0038755116 0.00043984726 -456.93319 0 Loop time of 6.36067 on 1 procs for 659 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 = -456.932849868 -456.933193829 -456.933193829 Force two-norm initial, final = 0.964627 9.7376e-06 Force max component initial, final = 0.693085 3.16877e-06 Final line search alpha, max atom move = 1 3.16877e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6933 | 5.6933 | 5.6933 | 0.0 | 89.51 Neigh | 0.16086 | 0.16086 | 0.16086 | 0.0 | 2.53 Comm | 0.10872 | 0.10872 | 0.10872 | 0.0 | 1.71 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.021701 | 0.021701 | 0.021701 | 0.0 | 0.34 Other | | 0.3758 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888965 -456.88278 -456.88278 129.97701 671.49576 -823.76112 542.1964 -456.88278 0 889000 -456.88361 -456.88361 15.268987 -15.53392 45.52149 15.819392 -456.88361 0 889100 -456.88365 -456.88365 -0.25341142 -1.2104481 0.8104824 -0.36026853 -456.88365 0 889200 -456.88365 -456.88365 0.14169296 0.48691979 -0.18011965 0.11827873 -456.88365 0 889300 -456.88365 -456.88365 -0.09587157 -0.059378384 -0.17789191 -0.05034441 -456.88365 0 889330 -456.88365 -456.88365 -0.0019962832 0.0099921519 -0.010976143 -0.0050048587 -456.88365 0 Loop time of 3.66347 on 1 procs for 365 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 = -456.88278168 -456.883651885 -456.883651885 Force two-norm initial, final = 0.985675 2.43983e-05 Force max component initial, final = 0.673297 8.97503e-06 Final line search alpha, max atom move = 1 8.97503e-06 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8996 | 2.8996 | 2.8996 | 0.0 | 79.15 Neigh | 0.27829 | 0.27829 | 0.27829 | 0.0 | 7.60 Comm | 0.20157 | 0.20157 | 0.20157 | 0.0 | 5.50 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.02 Other | | 0.2832 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889330 -456.7861 -456.7861 98.290608 227.43321 -832.81698 900.25559 -456.7861 0 889400 -456.78824 -456.78824 -2.9743652 -4.7026984 8.1336712 -12.354068 -456.78824 0 889500 -456.78827 -456.78827 3.6478775 4.6125988 6.062213 0.26882055 -456.78827 0 889600 -456.78827 -456.78827 2.4036941 -0.61850702 2.8905367 4.9390527 -456.78827 0 889700 -456.78828 -456.78828 -1.9156604 -0.77913933 -2.4466 -2.521242 -456.78828 0 889800 -456.78828 -456.78828 -0.1541254 -0.22195578 -0.24325897 0.0028385516 -456.78828 0 889900 -456.78828 -456.78828 0.0010161976 0.0056586892 0.0067517567 -0.009361853 -456.78828 0 890000 -456.78828 -456.78828 -0.002292387 -0.0066559592 0.014379131 -0.014600333 -456.78828 0 890100 -456.78828 -456.78828 -0.00012402022 -0.00011820871 -0.00011737095 -0.00013648099 -456.78828 0 890200 -456.78828 -456.78828 8.9339152e-09 -7.9669657e-09 1.0899476e-08 2.3869235e-08 -456.78828 0 890229 -456.78828 -456.78828 -3.5763468e-09 -3.6931941e-09 -5.1620011e-09 -1.873845e-09 -456.78828 0 Loop time of 8.83081 on 1 procs for 899 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.786103184 -456.78827512 -456.78827512 Force two-norm initial, final = 1.05191 7.96354e-12 Force max component initial, final = 0.735872 4.22092e-12 Final line search alpha, max atom move = 1 4.22092e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3448 | 7.3448 | 7.3448 | 0.0 | 83.17 Neigh | 0.33183 | 0.33183 | 0.33183 | 0.0 | 3.76 Comm | 0.25928 | 0.25928 | 0.25928 | 0.0 | 2.94 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0017862 | 0.0017862 | 0.0017862 | 0.0 | 0.02 Other | | 0.8928 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890229 -456.64332 -456.64332 291.13825 203.57659 -714.91799 1384.7562 -456.64332 0 890300 -456.64794 -456.64794 -24.878627 -14.105392 14.925429 -75.455918 -456.64794 0 890400 -456.648 -456.648 -1.4990289 -0.61400927 -1.9591649 -1.9239127 -456.648 0 890500 -456.648 -456.648 0.062806737 0.65427721 -0.17006326 -0.29579375 -456.648 0 890600 -456.648 -456.648 -0.19766942 -0.1953496 -0.14340205 -0.25425663 -456.648 0 890700 -456.648 -456.648 0.00045298265 0.0006457496 0.00024970976 0.00046348859 -456.648 0 890800 -456.648 -456.648 -5.6952578e-07 5.7709842e-06 -1.1141244e-05 3.6616821e-06 -456.648 0 890900 -456.648 -456.648 -6.2775714e-09 3.1846186e-08 -3.4822023e-08 -1.5856877e-08 -456.648 0 890960 -456.648 -456.648 3.4175414e-10 2.4219781e-09 -1.2591085e-09 -1.3760709e-10 -456.648 0 Loop time of 7.08373 on 1 procs for 731 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 = -456.643315494 -456.64799846 -456.64799846 Force two-norm initial, final = 1.34268 3.2679e-12 Force max component initial, final = 1.13197 1.9801e-12 Final line search alpha, max atom move = 1 1.9801e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0148 | 6.0148 | 6.0148 | 0.0 | 84.91 Neigh | 0.20032 | 0.20032 | 0.20032 | 0.0 | 2.83 Comm | 0.23201 | 0.23201 | 0.23201 | 0.0 | 3.28 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0014296 | 0.0014296 | 0.0014296 | 0.0 | 0.02 Other | | 0.6349 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4794 ave 4794 max 4794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 51 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890960 -456.46188 -456.46188 442.26705 -30.841781 -508.83952 1866.4825 -456.46188 0 891000 -456.4698 -456.4698 130.7795 213.16386 33.722356 145.45228 -456.4698 0 891100 -456.47034 -456.47034 3.0204954 -3.0337679 7.2799264 4.8153276 -456.47034 0 891200 -456.47036 -456.47036 -0.53474041 0.3118799 -1.1937403 -0.72236087 -456.47036 0 891300 -456.47036 -456.47036 0.65305837 0.72320279 0.89561158 0.34036072 -456.47036 0 891400 -456.47036 -456.47036 -0.0043875772 0.046630458 -0.12128096 0.061487767 -456.47036 0 891500 -456.47036 -456.47036 -0.0012688543 0.0026912192 -0.0096728064 0.0031750244 -456.47036 0 891600 -456.47036 -456.47036 -0.00016556351 -0.00015644942 -0.00036461416 2.4373054e-05 -456.47036 0 891649 -456.47036 -456.47036 1.314505e-06 5.1728959e-06 -5.7522756e-06 4.5228946e-06 -456.47036 0 Loop time of 6.86158 on 1 procs for 689 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 = -456.461875543 -456.470357257 -456.470357257 Force two-norm initial, final = 1.66 7.72589e-09 Force max component initial, final = 1.52601 4.70511e-09 Final line search alpha, max atom move = 1 4.70511e-09 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5359 | 5.5359 | 5.5359 | 0.0 | 80.68 Neigh | 0.38199 | 0.38199 | 0.38199 | 0.0 | 5.57 Comm | 0.216 | 0.216 | 0.216 | 0.0 | 3.15 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0013728 | 0.0013728 | 0.0013728 | 0.0 | 0.02 Other | | 0.7261 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 83 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891649 -456.25709 -456.25709 438.93437 -242.65433 -518.29849 2077.7559 -456.25709 0 891700 -456.2667 -456.2667 -27.260223 -13.6125 -39.205388 -28.962782 -456.2667 0 891800 -456.26711 -456.26711 -14.716822 5.7696213 -32.374569 -17.54552 -456.26711 0 891900 -456.26712 -456.26712 -0.22787584 -1.2042424 2.1584291 -1.6378142 -456.26712 0 892000 -456.26712 -456.26712 1.3368905 1.7882511 3.3523279 -1.1299076 -456.26712 0 892100 -456.26712 -456.26712 -0.34296955 -1.3579101 0.034278432 0.29472305 -456.26712 0 892200 -456.26712 -456.26712 -0.2093478 -1.4577319 0.69391108 0.13577739 -456.26712 0 892300 -456.26712 -456.26712 0.21709796 0.26022865 0.31838314 0.07268208 -456.26712 0 892400 -456.26712 -456.26712 0.0516458 0.069138094 0.041044466 0.044754839 -456.26712 0 892500 -456.26712 -456.26712 0.000148361 0.00012083203 0.00013053791 0.00019371307 -456.26712 0 892600 -456.26712 -456.26712 1.4426784e-07 -9.6591122e-07 -3.6667676e-07 1.7653915e-06 -456.26712 0 892700 -456.26712 -456.26712 8.6411864e-10 1.701884e-10 -2.1170152e-09 4.5391827e-09 -456.26712 0 892746 -456.26712 -456.26712 8.4006656e-10 1.4113535e-09 1.61797e-09 -5.0912381e-10 -456.26712 0 Loop time of 10.6961 on 1 procs for 1097 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.257086989 -456.267119758 -456.267119758 Force two-norm initial, final = 1.85317 3.4127e-12 Force max component initial, final = 1.69933 1.32385e-12 Final line search alpha, max atom move = 1 1.32385e-12 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9569 | 8.9569 | 8.9569 | 0.0 | 83.74 Neigh | 0.39144 | 0.39144 | 0.39144 | 0.0 | 3.66 Comm | 0.44499 | 0.44499 | 0.44499 | 0.0 | 4.16 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.022472 | 0.022472 | 0.022472 | 0.0 | 0.21 Other | | 0.8799 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892746 -456.03974 -456.03974 566.79713 -278.31979 -365.31962 2344.0308 -456.03974 0 892800 -456.05082 -456.05082 -35.779438 22.683962 -60.274716 -69.747559 -456.05082 0 892900 -456.05122 -456.05122 -5.6011649 -7.4779518 -4.0843491 -5.2411939 -456.05122 0 893000 -456.05123 -456.05123 -2.7316827 -2.3468438 -8.9960835 3.1478792 -456.05123 0 893100 -456.05123 -456.05123 -0.043413931 -0.035927488 -0.043541129 -0.050773177 -456.05123 0 893200 -456.05123 -456.05123 -0.00038344369 0.0016648301 -0.0034362452 0.00062108406 -456.05123 0 893205 -456.05123 -456.05123 0.0055941737 0.009729243 0.0012977557 0.0057555225 -456.05123 0 Loop time of 4.819 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 = -456.039738772 -456.051229477 -456.051229477 Force two-norm initial, final = 2.0514 9.45723e-06 Force max component initial, final = 1.91773 7.96393e-06 Final line search alpha, max atom move = 1 7.96393e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4105 | 3.4105 | 3.4105 | 0.0 | 70.77 Neigh | 0.51315 | 0.51315 | 0.51315 | 0.0 | 10.65 Comm | 0.29926 | 0.29926 | 0.29926 | 0.0 | 6.21 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.02 Other | | 0.595 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893205 -455.8226 -455.8226 635.69919 -350.84326 -176.11807 2434.0589 -455.8226 0 893300 -455.83455 -455.83455 23.118469 -10.447235 10.490675 69.311966 -455.83455 0 893400 -455.83459 -455.83459 -1.879338 -1.5429325 -1.5064688 -2.5886127 -455.83459 0 893500 -455.83459 -455.83459 -0.27874984 -1.4569654 0.18332707 0.43738881 -455.83459 0 893600 -455.83459 -455.83459 0.55726388 2.5831475 1.229067 -2.1404229 -455.83459 0 893700 -455.83459 -455.83459 -0.0011927839 -0.00056595071 0.0038164868 -0.0068288878 -455.83459 0 893800 -455.83459 -455.83459 -0.00015108391 0.00011327648 -0.00039730255 -0.00016922567 -455.83459 0 893900 -455.83459 -455.83459 -2.2649848e-06 -3.0946611e-06 -5.4358939e-06 1.7356006e-06 -455.83459 0 894000 -455.83459 -455.83459 1.5172477e-07 1.9174175e-07 1.4644763e-07 1.1698492e-07 -455.83459 0 894020 -455.83459 -455.83459 2.6711848e-08 -1.2221227e-08 7.2044791e-08 2.0311981e-08 -455.83459 0 Loop time of 8.05003 on 1 procs for 815 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 = -455.822596868 -455.834591395 -455.834591395 Force two-norm initial, final = 2.11718 6.31823e-11 Force max component initial, final = 1.99208 5.89845e-11 Final line search alpha, max atom move = 1 5.89845e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6599 | 6.6599 | 6.6599 | 0.0 | 82.73 Neigh | 0.34649 | 0.34649 | 0.34649 | 0.0 | 4.30 Comm | 0.33642 | 0.33642 | 0.33642 | 0.0 | 4.18 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.00 Modify | 0.022069 | 0.022069 | 0.022069 | 0.0 | 0.27 Other | | 0.6849 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894020 -455.61417 -455.61417 465.51835 -615.29531 -274.78977 2286.6401 -455.61417 0 894100 -455.62468 -455.62468 -15.592896 -22.777932 -23.372036 -0.6287183 -455.62468 0 894200 -455.62477 -455.62477 -0.88343994 0.82663542 1.8233686 -5.3003238 -455.62477 0 894300 -455.62477 -455.62477 -0.50135471 -2.056751 0.35161743 0.20106939 -455.62477 0 894400 -455.62477 -455.62477 -1.0112868 -0.28343861 -2.0358 -0.71462164 -455.62477 0 894500 -455.62477 -455.62477 0.0018389287 0.0034256125 0.0014577266 0.00063344687 -455.62477 0 894503 -455.62477 -455.62477 0.0036582387 0.0015151157 0.0037191132 0.0057404871 -455.62477 0 Loop time of 5.02088 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 = -455.614170191 -455.624774761 -455.624774761 Force two-norm initial, final = 2.04469 7.13621e-06 Force max component initial, final = 1.87219 4.6991e-06 Final line search alpha, max atom move = 1 4.6991e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0355 | 4.0355 | 4.0355 | 0.0 | 80.38 Neigh | 0.41452 | 0.41452 | 0.41452 | 0.0 | 8.26 Comm | 0.2229 | 0.2229 | 0.2229 | 0.0 | 4.44 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.02 Other | | 0.3468 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894503 -455.63301 -455.63301 -17.069485 1.7701213 36.990342 -89.968919 -455.63301 0 894600 -455.63303 -455.63303 -0.26329602 1.2569134 -2.322031 0.27522953 -455.63303 0 894700 -455.63303 -455.63303 0.50008503 0.19154186 0.4124032 0.89631004 -455.63303 0 894800 -455.63303 -455.63303 -0.022900817 -0.05373522 0.070595019 -0.085562251 -455.63303 0 894900 -455.63303 -455.63303 0.0052587622 0.0075867081 0.0033919279 0.0047976506 -455.63303 0 894951 -455.63303 -455.63303 0.00010400027 -0.0013401659 0.0015741704 7.7996357e-05 -455.63303 0 Loop time of 4.24023 on 1 procs for 448 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 = -455.63301081 -455.633028123 -455.633028123 Force two-norm initial, final = 0.0832117 1.7357e-06 Force max component initial, final = 0.0736857 1.28924e-06 Final line search alpha, max atom move = 1 1.28924e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5105 | 3.5105 | 3.5105 | 0.0 | 82.79 Neigh | 0.050707 | 0.050707 | 0.050707 | 0.0 | 1.20 Comm | 0.21551 | 0.21551 | 0.21551 | 0.0 | 5.08 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.017227 | 0.017227 | 0.017227 | 0.0 | 0.41 Other | | 0.4461 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894951 -455.42864 -455.42864 531.21383 -513.99313 -139.76887 2247.4035 -455.42864 0 895000 -455.43795 -455.43795 -17.642174 29.355454 -90.913628 8.6316517 -455.43795 0 895100 -455.43846 -455.43846 -6.8662119 -7.712011 -5.1887447 -7.69788 -455.43846 0 895200 -455.43847 -455.43847 0.69627264 -3.2373279 2.3529086 2.9732371 -455.43847 0 895300 -455.43847 -455.43847 -0.76110278 -0.25933769 -0.10674694 -1.9172237 -455.43847 0 895400 -455.43847 -455.43847 -0.0052851254 -0.0050845722 -0.0068934863 -0.0038773176 -455.43847 0 895500 -455.43847 -455.43847 -4.0385583e-05 -0.00012860359 -1.6853414e-05 2.430026e-05 -455.43847 0 895600 -455.43847 -455.43847 -1.445556e-06 -6.1168634e-06 3.5634287e-07 1.4238524e-06 -455.43847 0 895700 -455.43847 -455.43847 -2.1045067e-06 -1.8271086e-06 -1.9250518e-06 -2.5613598e-06 -455.43847 0 895764 -455.43847 -455.43847 -3.3024628e-08 5.9205727e-08 -1.2471208e-07 -3.3567532e-08 -455.43847 0 Loop time of 8.13394 on 1 procs for 813 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 = -455.428643654 -455.438472483 -455.438472483 Force two-norm initial, final = 1.97738 1.28945e-10 Force max component initial, final = 1.84063 1.02177e-10 Final line search alpha, max atom move = 1 1.02177e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.915 | 6.915 | 6.915 | 0.0 | 85.01 Neigh | 0.44362 | 0.44362 | 0.44362 | 0.0 | 5.45 Comm | 0.12563 | 0.12563 | 0.12563 | 0.0 | 1.54 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.021903 | 0.021903 | 0.021903 | 0.0 | 0.27 Other | | 0.6275 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895764 -455.25931 -455.25931 604.86955 -298.45696 -27.028386 2140.094 -455.25931 0 895800 -455.26747 -455.26747 27.53206 -37.68637 32.141953 88.140597 -455.26747 0 895900 -455.26831 -455.26831 4.9787422 8.0853504 6.6525248 0.19835136 -455.26831 0 896000 -455.26832 -455.26832 -3.6207876 -5.2802156 -0.36627509 -5.215872 -455.26832 0 896100 -455.26832 -455.26832 -3.283718 -0.6983089 -4.7396117 -4.4132333 -455.26832 0 896200 -455.26832 -455.26832 -0.11219178 0.10030049 -0.082538291 -0.35433754 -455.26832 0 896300 -455.26832 -455.26832 0.011734718 0.011443984 0.0049353663 0.018824804 -455.26832 0 896341 -455.26832 -455.26832 0.0085491011 0.001693563 0.025009614 -0.0010558742 -455.26832 0 Loop time of 6.01472 on 1 procs for 577 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 = -455.259314576 -455.268321643 -455.268321643 Force two-norm initial, final = 1.84728 2.0893e-05 Force max component initial, final = 1.75348 2.05009e-05 Final line search alpha, max atom move = 1 2.05009e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6565 | 4.6565 | 4.6565 | 0.0 | 77.42 Neigh | 0.59209 | 0.59209 | 0.59209 | 0.0 | 9.84 Comm | 0.23721 | 0.23721 | 0.23721 | 0.0 | 3.94 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.02 Other | | 0.5275 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896341 -455.11874 -455.11874 384.9725 -522.67991 -66.910875 1744.5083 -455.11874 0 896400 -455.12458 -455.12458 16.835616 64.372934 -2.5058783 -11.360207 -455.12458 0 896500 -455.12485 -455.12485 -7.2110057 -23.380472 0.61992594 1.1275288 -455.12485 0 896600 -455.12487 -455.12487 -13.68632 -6.7639313 -15.585921 -18.709107 -455.12487 0 896700 -455.12487 -455.12487 -1.291821 -1.7804643 -1.730643 -0.36435573 -455.12487 0 896800 -455.12487 -455.12487 -0.085467818 0.074960605 -0.21265522 -0.11870884 -455.12487 0 896889 -455.12487 -455.12487 0.13347987 0.24776392 0.10863021 0.044045476 -455.12487 0 Loop time of 5.60382 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 = -455.118743992 -455.124871774 -455.124871774 Force two-norm initial, final = 1.5564 0.000232847 Force max component initial, final = 1.4301 0.000203212 Final line search alpha, max atom move = 1 0.000203212 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4447 | 4.4447 | 4.4447 | 0.0 | 79.32 Neigh | 0.41623 | 0.41623 | 0.41623 | 0.0 | 7.43 Comm | 0.25502 | 0.25502 | 0.25502 | 0.0 | 4.55 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.02 Other | | 0.4866 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896889 -455.00416 -455.00416 261.5306 -477.71462 -98.007583 1360.314 -455.00416 0 896900 -455.00706 -455.00706 -94.395492 -163.85423 -34.169499 -85.162743 -455.00706 0 897000 -455.00773 -455.00773 2.4432106 1.9939723 6.5044661 -1.1688065 -455.00773 0 897100 -455.00774 -455.00774 -4.5086426 -4.0366505 -5.8598451 -3.6294323 -455.00774 0 897200 -455.00775 -455.00775 -0.12499519 -1.4132964 0.071584425 0.96672645 -455.00775 0 897300 -455.00775 -455.00775 -0.039313274 -0.26317274 -0.060000913 0.20523383 -455.00775 0 897400 -455.00775 -455.00775 -0.0086467666 0.048423155 -0.011605636 -0.062757819 -455.00775 0 897500 -455.00775 -455.00775 -0.0018501005 -0.008215024 -0.0088422345 0.011506957 -455.00775 0 897600 -455.00775 -455.00775 -0.014173756 -0.013814637 -0.014095209 -0.014611423 -455.00775 0 897700 -455.00775 -455.00775 -6.3721371e-07 -5.3837184e-07 1.1542297e-07 -1.4886922e-06 -455.00775 0 897764 -455.00775 -455.00775 -4.5359312e-09 -5.7717852e-09 1.667462e-09 -9.5034704e-09 -455.00775 0 Loop time of 8.44426 on 1 procs for 875 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 = -455.004163163 -455.007745887 -455.007745887 Force two-norm initial, final = 1.23588 1.41077e-11 Force max component initial, final = 1.11552 7.79265e-12 Final line search alpha, max atom move = 1 7.79265e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4474 | 7.4474 | 7.4474 | 0.0 | 88.19 Neigh | 0.23768 | 0.23768 | 0.23768 | 0.0 | 2.81 Comm | 0.19168 | 0.19168 | 0.19168 | 0.0 | 2.27 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.00 Modify | 0.0016966 | 0.0016966 | 0.0016966 | 0.0 | 0.02 Other | | 0.5655 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897764 -454.91562 -454.91562 201.00684 -372.96081 -71.129399 1047.1107 -454.91562 0 897800 -454.91766 -454.91766 -27.107154 5.5150545 -8.5431682 -78.293349 -454.91766 0 897900 -454.91773 -454.91773 -1.4015469 5.2980506 -4.2075617 -5.2951295 -454.91773 0 898000 -454.91774 -454.91774 -0.20029885 0.14758495 -3.319346 2.5708645 -454.91774 0 898100 -454.91774 -454.91774 -0.032640887 1.0804123 -0.86569312 -0.31264187 -454.91774 0 898200 -454.91774 -454.91774 -0.017586019 -0.035595842 -0.0026884107 -0.014473805 -454.91774 0 898300 -454.91774 -454.91774 -4.6409602e-06 -2.0082716e-06 9.3573442e-06 -2.1271953e-05 -454.91774 0 898400 -454.91774 -454.91774 -4.3962151e-06 -4.406448e-07 -6.8907599e-06 -5.8572407e-06 -454.91774 0 898481 -454.91774 -454.91774 9.1463206e-10 1.3441691e-09 3.7563522e-09 -2.356625e-09 -454.91774 0 Loop time of 7.01164 on 1 procs for 717 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.915618469 -454.917736037 -454.917736037 Force two-norm initial, final = 0.952302 6.69821e-12 Force max component initial, final = 0.858857 3.0814e-12 Final line search alpha, max atom move = 1 3.0814e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6141 | 5.6141 | 5.6141 | 0.0 | 80.07 Neigh | 0.48173 | 0.48173 | 0.48173 | 0.0 | 6.87 Comm | 0.20053 | 0.20053 | 0.20053 | 0.0 | 2.86 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.00 Modify | 0.021805 | 0.021805 | 0.021805 | 0.0 | 0.31 Other | | 0.6932 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898481 -454.8552 -454.8552 137.22682 -255.26453 -48.520507 715.46549 -454.8552 0 898500 -454.85607 -454.85607 -48.781085 -182.36154 85.791999 -49.773714 -454.85607 0 898600 -454.8562 -454.8562 8.376284 10.431995 19.99451 -5.297653 -454.8562 0 898700 -454.8562 -454.8562 2.2124155 1.3385274 4.764677 0.53404208 -454.8562 0 898800 -454.8562 -454.8562 -0.43269014 -0.58665137 -0.3191612 -0.39225786 -454.8562 0 898900 -454.8562 -454.8562 4.1738116e-05 -0.052117588 0.030625834 0.021616968 -454.8562 0 898901 -454.8562 -454.8562 -0.00094555958 0.0096937168 0.00075874434 -0.01328914 -454.8562 0 Loop time of 4.14331 on 1 procs for 420 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 = -454.855202927 -454.856198896 -454.856198896 Force two-norm initial, final = 0.650889 2.65708e-05 Force max component initial, final = 0.586929 1.09013e-05 Final line search alpha, max atom move = 1 1.09013e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5054 | 3.5054 | 3.5054 | 0.0 | 84.60 Neigh | 0.17855 | 0.17855 | 0.17855 | 0.0 | 4.31 Comm | 0.11842 | 0.11842 | 0.11842 | 0.0 | 2.86 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.02 Other | | 0.3399 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898901 -454.82365 -454.82365 71.708443 -130.13528 -28.818452 374.07906 -454.82365 0 899000 -454.82393 -454.82393 1.7505161 -8.4882361 6.9727594 6.7670252 -454.82393 0 899100 -454.82394 -454.82394 -0.8200308 -1.2283786 -2.5097008 1.277987 -454.82394 0 899200 -454.82394 -454.82394 0.11248476 0.083821303 -0.54345889 0.79709186 -454.82394 0 899300 -454.82394 -454.82394 0.074841554 0.25877543 0.023289695 -0.057540464 -454.82394 0 899400 -454.82394 -454.82394 0.0012055898 0.001103569 0.00099579202 0.0015174084 -454.82394 0 899486 -454.82394 -454.82394 0.00025567113 0.00079765829 -0.00031910115 0.00028845624 -454.82394 0 Loop time of 5.64541 on 1 procs for 585 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 = -454.823651317 -454.823936473 -454.823936473 Force two-norm initial, final = 0.340211 7.44448e-07 Force max component initial, final = 0.306908 6.54487e-07 Final line search alpha, max atom move = 1 6.54487e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.782 | 4.782 | 4.782 | 0.0 | 84.71 Neigh | 0.24423 | 0.24423 | 0.24423 | 0.0 | 4.33 Comm | 0.14698 | 0.14698 | 0.14698 | 0.0 | 2.60 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.021605 | 0.021605 | 0.021605 | 0.0 | 0.38 Other | | 0.4504 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24958 ave 24958 max 24958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24958 Ave neighs/atom = 215.155 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899486 -454.82131 -454.82131 5.804951 -2.1935357 -10.682154 30.290543 -454.82131 0 899500 -454.82132 -454.82132 6.9298081 12.584595 9.5456354 -1.3408061 -454.82132 0 899600 -454.82132 -454.82132 -0.044405247 0.051435954 0.2276269 -0.41227859 -454.82132 0 899700 -454.82133 -454.82133 0.64424718 0.44563432 0.55864677 0.92846046 -454.82133 0 899800 -454.82133 -454.82133 -0.22900584 -0.5886882 -0.26472608 0.16639676 -454.82133 0 899900 -454.82133 -454.82133 0.00071429984 0.042556427 -0.015467106 -0.024946422 -454.82133 0 900000 -454.82133 -454.82133 0.0025782055 0.0075067531 -0.0071246564 0.0073525197 -454.82133 0 900100 -454.82133 -454.82133 -4.2003748e-07 1.7011935e-05 1.1480663e-05 -2.975271e-05 -454.82133 0 900200 -454.82133 -454.82133 -2.5887056e-07 -2.7734269e-06 -4.9259113e-06 6.9227265e-06 -454.82133 0 900300 -454.82133 -454.82133 1.4203373e-08 5.6583325e-09 -1.4595151e-08 5.1546939e-08 -454.82133 0 900343 -454.82133 -454.82133 -3.1600335e-08 -4.6259494e-08 -6.6248936e-08 1.7707426e-08 -454.82133 0 Loop time of 8.01272 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 = -454.821306399 -454.82132523 -454.82132523 Force two-norm initial, final = 0.0365025 6.83064e-11 Force max component initial, final = 0.0248529 5.43566e-11 Final line search alpha, max atom move = 1 5.43566e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0796 | 7.0796 | 7.0796 | 0.0 | 88.35 Neigh | 0.061987 | 0.061987 | 0.061987 | 0.0 | 0.77 Comm | 0.18286 | 0.18286 | 0.18286 | 0.0 | 2.28 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.0016572 | 0.0016572 | 0.0016572 | 0.0 | 0.02 Other | | 0.6863 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24958 ave 24958 max 24958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24958 Ave neighs/atom = 215.155 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900343 -454.84818 -454.84818 -59.315642 124.44275 7.152556 -309.54223 -454.84818 0 900400 -454.84837 -454.84837 1.990073 19.4703 -15.431048 1.9309676 -454.84837 0 900500 -454.84838 -454.84838 -1.2862514 -3.1276792 -1.9983729 1.267298 -454.84838 0 900600 -454.84838 -454.84838 -0.59359411 -0.92416124 -0.42413324 -0.43248786 -454.84838 0 900700 -454.84838 -454.84838 -0.0067399517 -0.10873071 0.1184312 -0.029920344 -454.84838 0 900800 -454.84838 -454.84838 -0.00042076668 0.0016456902 0.00077131973 -0.00367931 -454.84838 0 900813 -454.84838 -454.84838 0.00023518237 0.00017945271 0.0001462599 0.00037983449 -454.84838 0 Loop time of 4.55424 on 1 procs for 470 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 = -454.848177786 -454.848381852 -454.848381852 Force two-norm initial, final = 0.285768 1.06004e-06 Force max component initial, final = 0.253976 3.11655e-07 Final line search alpha, max atom move = 1 3.11655e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6584 | 3.6584 | 3.6584 | 0.0 | 80.33 Neigh | 0.14531 | 0.14531 | 0.14531 | 0.0 | 3.19 Comm | 0.15676 | 0.15676 | 0.15676 | 0.0 | 3.44 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.02 Other | | 0.5927 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900813 -454.90394 -454.90394 -122.54001 245.81651 25.915515 -639.35207 -454.90394 0 900900 -454.90475 -454.90475 12.152719 -11.389474 17.451414 30.396218 -454.90475 0 901000 -454.90477 -454.90477 1.8750586 2.3357943 3.528886 -0.23950456 -454.90477 0 901100 -454.90477 -454.90477 0.09768409 0.23162796 -0.1986754 0.26009971 -454.90477 0 901200 -454.90477 -454.90477 -0.099950764 0.058264567 -0.14875718 -0.20935967 -454.90477 0 901300 -454.90477 -454.90477 0.0010452349 0.00080969587 0.0012734978 0.001052511 -454.90477 0 901400 -454.90477 -454.90477 3.1217251e-07 -5.0120421e-08 1.0152263e-07 8.8511531e-07 -454.90477 0 901500 -454.90477 -454.90477 8.1928308e-10 2.7590128e-09 6.3214796e-10 -9.3331154e-10 -454.90477 0 901550 -454.90477 -454.90477 -4.9658067e-09 -2.9470451e-09 -3.2580483e-09 -8.6923267e-09 -454.90477 0 Loop time of 7.34407 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.903943203 -454.904767916 -454.904767916 Force two-norm initial, final = 0.585763 8.77925e-12 Force max component initial, final = 0.524555 7.13186e-12 Final line search alpha, max atom move = 1 7.13186e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8201 | 5.8201 | 5.8201 | 0.0 | 79.25 Neigh | 0.43741 | 0.43741 | 0.43741 | 0.0 | 5.96 Comm | 0.17833 | 0.17833 | 0.17833 | 0.0 | 2.43 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.021856 | 0.021856 | 0.021856 | 0.0 | 0.30 Other | | 0.8861 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24973 ave 24973 max 24973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24973 Ave neighs/atom = 215.284 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901550 -454.98789 -454.98789 -182.70651 357.92456 46.863436 -952.90754 -454.98789 0 901600 -454.98962 -454.98962 6.9173421 53.011868 -44.164455 11.904614 -454.98962 0 901700 -454.98973 -454.98973 3.183016 6.8896482 12.324547 -9.665147 -454.98973 0 901800 -454.98973 -454.98973 0.31789862 -0.34733235 0.89015471 0.41087349 -454.98973 0 901900 -454.98973 -454.98973 -0.64990009 -0.52730574 -0.82978197 -0.59261256 -454.98973 0 902000 -454.98973 -454.98973 -0.00015996792 -0.011782592 0.014445772 -0.0031430835 -454.98973 0 902013 -454.98973 -454.98973 -4.6379307e-05 -0.00036642812 0.00051452873 -0.00028723853 -454.98973 0 Loop time of 4.87398 on 1 procs for 463 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.987893127 -454.989733649 -454.989733649 Force two-norm initial, final = 0.870704 3.57756e-06 Force max component initial, final = 0.781732 7.03738e-07 Final line search alpha, max atom move = 1 7.03738e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8472 | 3.8472 | 3.8472 | 0.0 | 78.93 Neigh | 0.57846 | 0.57846 | 0.57846 | 0.0 | 11.87 Comm | 0.12877 | 0.12877 | 0.12877 | 0.0 | 2.64 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.017272 | 0.017272 | 0.017272 | 0.0 | 0.35 Other | | 0.3021 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24941 ave 24941 max 24941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24941 Ave neighs/atom = 215.009 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902013 -455.09966 -455.09966 -367.33677 351.67348 64.823327 -1518.5071 -455.09966 0 902100 -455.10394 -455.10394 -61.633281 -33.19129 -71.373481 -80.335072 -455.10394 0 902200 -455.10403 -455.10403 -2.6956374 -0.23014559 -1.7581778 -6.0985887 -455.10403 0 902300 -455.10404 -455.10404 7.0497001 18.799306 7.8412855 -5.4914911 -455.10404 0 902400 -455.10404 -455.10404 0.16609037 0.34247098 -0.061896903 0.21769702 -455.10404 0 902500 -455.10404 -455.10404 -0.0048652758 0.0023893674 -0.016663032 -0.00032216246 -455.10404 0 902600 -455.10404 -455.10404 0.0043039133 -0.0087371484 -0.00041258939 0.022061478 -455.10404 0 902659 -455.10404 -455.10404 0.00012532922 0.00028194079 0.0033770318 -0.0032829849 -455.10404 0 Loop time of 6.62973 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 = -455.099657975 -455.10404164 -455.10404164 Force two-norm initial, final = 1.32261 4.10771e-06 Force max component initial, final = 1.24554 2.76915e-06 Final line search alpha, max atom move = 1 2.76915e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3251 | 5.3251 | 5.3251 | 0.0 | 80.32 Neigh | 0.58738 | 0.58738 | 0.58738 | 0.0 | 8.86 Comm | 0.19985 | 0.19985 | 0.19985 | 0.0 | 3.01 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.00 Modify | 0.0012584 | 0.0012584 | 0.0012584 | 0.0 | 0.02 Other | | 0.5159 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24978 ave 24978 max 24978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24978 Ave neighs/atom = 215.328 Neighbor list builds = 118 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902659 -455.24263 -455.24263 -431.61849 424.22727 93.538746 -1812.6215 -455.24263 0 902700 -455.2483 -455.2483 -3.1121987 -10.655966 11.973114 -10.653744 -455.2483 0 902800 -455.24871 -455.24871 10.041071 12.969574 2.4527532 14.700886 -455.24871 0 902900 -455.24872 -455.24872 1.0057375 0.19684681 -0.62256787 3.4429335 -455.24872 0 903000 -455.24873 -455.24873 0.11293271 -1.311786 1.2671869 0.38339725 -455.24873 0 903100 -455.24873 -455.24873 -0.15016097 -0.23759634 -0.25754857 0.044662004 -455.24873 0 903200 -455.24873 -455.24873 0.0081097454 0.0056283761 0.0079084806 0.01079238 -455.24873 0 903248 -455.24873 -455.24873 0.0004981593 0.00055423944 0.00050841604 0.00043182243 -455.24873 0 Loop time of 6.02996 on 1 procs for 589 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.242627635 -455.248726922 -455.248726922 Force two-norm initial, final = 1.58153 8.69618e-07 Force max component initial, final = 1.4863 4.54238e-07 Final line search alpha, max atom move = 1 4.54238e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9012 | 4.9012 | 4.9012 | 0.0 | 81.28 Neigh | 0.4483 | 0.4483 | 0.4483 | 0.0 | 7.43 Comm | 0.093531 | 0.093531 | 0.093531 | 0.0 | 1.55 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.02 Other | | 0.5856 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24974 ave 24974 max 24974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24974 Ave neighs/atom = 215.293 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903248 -455.4138 -455.4138 -427.0595 414.09676 128.13034 -1823.4056 -455.4138 0 903300 -455.4204 -455.4204 -16.699497 -39.382498 -9.4961663 -1.2198276 -455.4204 0 903400 -455.42072 -455.42072 1.474657 -2.882618 1.7043056 5.6022835 -455.42072 0 903500 -455.42072 -455.42072 1.102436 2.5795431 -3.733367 4.461132 -455.42072 0 903600 -455.42072 -455.42072 -0.32302047 -0.7250196 0.10542495 -0.34946676 -455.42072 0 903700 -455.42072 -455.42072 -0.3003368 0.045157891 -0.72074446 -0.22542384 -455.42072 0 903800 -455.42072 -455.42072 -0.11986494 -0.066302354 -0.15933785 -0.13395462 -455.42072 0 903900 -455.42072 -455.42072 -0.097142901 0.10017602 -0.3857321 -0.0058726313 -455.42072 0 903941 -455.42072 -455.42072 0.074755696 0.091791465 0.047631407 0.084844217 -455.42072 0 Loop time of 6.93055 on 1 procs for 693 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 = -455.413804381 -455.420723439 -455.420723439 Force two-norm initial, final = 1.60497 0.000125992 Force max component initial, final = 1.49457 7.52038e-05 Final line search alpha, max atom move = 1 7.52038e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6835 | 5.6835 | 5.6835 | 0.0 | 82.01 Neigh | 0.31394 | 0.31394 | 0.31394 | 0.0 | 4.53 Comm | 0.23713 | 0.23713 | 0.23713 | 0.0 | 3.42 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.021835 | 0.021835 | 0.021835 | 0.0 | 0.32 Other | | 0.674 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24982 ave 24982 max 24982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24982 Ave neighs/atom = 215.362 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903941 -455.60711 -455.60711 -440.98019 497.01185 174.72428 -1994.6767 -455.60711 0 904000 -455.61526 -455.61526 -68.426211 -0.38137102 -72.98996 -131.9073 -455.61526 0 904100 -455.61559 -455.61559 -24.204895 -27.77701 -24.562488 -20.275186 -455.61559 0 904200 -455.6156 -455.6156 0.83161706 1.9056096 2.3108754 -1.7216338 -455.6156 0 904300 -455.6156 -455.6156 0.92018661 1.7391676 -0.88403797 1.9054302 -455.6156 0 904400 -455.6156 -455.6156 -0.077263663 -0.06293171 -0.29875493 0.12989565 -455.6156 0 904500 -455.6156 -455.6156 -0.006378673 -0.0039499384 -0.0020376836 -0.013148397 -455.6156 0 904527 -455.6156 -455.6156 -0.00046117 0.0081858977 -0.0047648972 -0.0048045105 -455.6156 0 Loop time of 6.05921 on 1 procs for 586 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.607105325 -455.615600738 -455.615600738 Force two-norm initial, final = 1.76669 1.0413e-05 Force max component initial, final = 1.6344 6.70394e-06 Final line search alpha, max atom move = 1 6.70394e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8868 | 4.8868 | 4.8868 | 0.0 | 80.65 Neigh | 0.44676 | 0.44676 | 0.44676 | 0.0 | 7.37 Comm | 0.18785 | 0.18785 | 0.18785 | 0.0 | 3.10 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 0.02 Other | | 0.5364 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904527 -455.81565 -455.81565 -466.24666 532.16414 177.5652 -2108.4693 -455.81565 0 904600 -455.82521 -455.82521 -13.739263 -39.525953 24.275334 -25.967169 -455.82521 0 904700 -455.82545 -455.82545 5.859869 12.807092 7.5878714 -2.8153562 -455.82545 0 904800 -455.82545 -455.82545 -0.30672435 2.5375724 -2.1884762 -1.2692692 -455.82545 0 904900 -455.82545 -455.82545 0.015365297 0.21849876 -0.57342852 0.40102566 -455.82545 0 905000 -455.82545 -455.82545 0.063982331 0.063647206 0.083433974 0.044865814 -455.82545 0 905100 -455.82545 -455.82545 0.0021392421 0.0061907165 0.0052013962 -0.0049743862 -455.82545 0 905200 -455.82545 -455.82545 -0.00096601039 -0.00025013394 0.00022855428 -0.0028764515 -455.82545 0 905209 -455.82545 -455.82545 0.0001969101 -0.0008973169 0.0022575214 -0.0007694742 -455.82545 0 Loop time of 6.8515 on 1 procs for 682 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 = -455.81564992 -455.825451677 -455.825451677 Force two-norm initial, final = 1.86956 2.43708e-06 Force max component initial, final = 1.72707 1.84862e-06 Final line search alpha, max atom move = 1 1.84862e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4278 | 5.4278 | 5.4278 | 0.0 | 79.22 Neigh | 0.49275 | 0.49275 | 0.49275 | 0.0 | 7.19 Comm | 0.19521 | 0.19521 | 0.19521 | 0.0 | 2.85 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0013423 | 0.0013423 | 0.0013423 | 0.0 | 0.02 Other | | 0.7342 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905209 -456.03274 -456.03274 -477.29071 476.40201 236.89528 -2145.1694 -456.03274 0 905300 -456.04307 -456.04307 4.6728357 -24.554133 57.563326 -18.990686 -456.04307 0 905400 -456.04321 -456.04321 -0.53859351 -0.27487186 -0.22177754 -1.1191311 -456.04321 0 905500 -456.04321 -456.04321 -0.10476822 -0.13804739 0.062389455 -0.23864672 -456.04321 0 905600 -456.04321 -456.04321 0.003396736 -0.010822006 0.012099629 0.0089125847 -456.04321 0 905700 -456.04321 -456.04321 1.6626287e-05 1.5700895e-06 0.0001355378 -8.7229026e-05 -456.04321 0 905800 -456.04321 -456.04321 3.6758957e-06 8.5611033e-07 6.4880824e-06 3.6834943e-06 -456.04321 0 905900 -456.04321 -456.04321 8.3991805e-08 9.3912307e-08 9.1799733e-08 6.6263375e-08 -456.04321 0 905952 -456.04321 -456.04321 2.1695499e-08 2.6235747e-08 2.9190426e-08 9.6603255e-09 -456.04321 0 Loop time of 7.50446 on 1 procs for 743 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.032740193 -456.043210878 -456.043210878 Force two-norm initial, final = 1.89596 3.63708e-11 Force max component initial, final = 1.75653 2.38945e-11 Final line search alpha, max atom move = 1 2.38945e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.115 | 6.115 | 6.115 | 0.0 | 81.48 Neigh | 0.58012 | 0.58012 | 0.58012 | 0.0 | 7.73 Comm | 0.20367 | 0.20367 | 0.20367 | 0.0 | 2.71 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.0014257 | 0.0014257 | 0.0014257 | 0.0 | 0.02 Other | | 0.604 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905952 -456.24841 -456.24841 -467.20239 378.82232 309.40986 -2089.8393 -456.24841 0 906000 -456.25821 -456.25821 -33.438694 -59.096751 -7.733797 -33.485534 -456.25821 0 906100 -456.25867 -456.25867 0.54888157 2.5801118 -6.6276911 5.6942239 -456.25867 0 906200 -456.25867 -456.25867 0.74348587 1.2337007 1.0126425 -0.015885587 -456.25867 0 906300 -456.25867 -456.25867 0.52577593 0.74285634 0.94878656 -0.1143151 -456.25867 0 906400 -456.25867 -456.25867 -0.01110828 4.7789682e-05 -0.018761141 -0.014611489 -456.25867 0 906500 -456.25867 -456.25867 -0.027394758 -0.044644462 -0.0032318767 -0.034307935 -456.25867 0 906565 -456.25867 -456.25867 0.0022181703 -0.00048285068 0.0044653111 0.0026720504 -456.25867 0 Loop time of 6.10658 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 = -456.248410004 -456.258672056 -456.258672056 Force two-norm initial, final = 1.84326 7.16828e-06 Force max component initial, final = 1.71064 3.65387e-06 Final line search alpha, max atom move = 1 3.65387e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0726 | 5.0726 | 5.0726 | 0.0 | 83.07 Neigh | 0.37715 | 0.37715 | 0.37715 | 0.0 | 6.18 Comm | 0.2197 | 0.2197 | 0.2197 | 0.0 | 3.60 Output | 0.022501 | 0.022501 | 0.022501 | 0.0 | 0.37 Modify | 0.021653 | 0.021653 | 0.021653 | 0.0 | 0.35 Other | | 0.393 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25061 ave 25061 max 25061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25061 Ave neighs/atom = 216.043 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906565 -456.45226 -456.45226 -437.99732 230.91815 390.96587 -1935.876 -456.45226 0 906600 -456.46035 -456.46035 -198.63835 -126.49402 -125.90502 -343.51602 -456.46035 0 906700 -456.46124 -456.46124 63.238038 48.834208 56.15875 84.721157 -456.46124 0 906800 -456.46134 -456.46134 14.815662 8.4668201 17.279874 18.700291 -456.46134 0 906900 -456.46135 -456.46135 0.36768976 1.9583135 -3.9459467 3.0907025 -456.46135 0 907000 -456.46135 -456.46135 -0.65963304 -0.60814656 -0.36831472 -1.0024378 -456.46135 0 907100 -456.46135 -456.46135 -0.38040352 -0.34687508 -0.30884065 -0.48549484 -456.46135 0 907200 -456.46135 -456.46135 -0.26826296 -0.22388479 -0.0007766582 -0.58012745 -456.46135 0 907300 -456.46135 -456.46135 0.033947502 0.12803732 -0.0088095822 -0.017385232 -456.46135 0 907400 -456.46135 -456.46135 0.0089162254 0.0094212002 0.0070863605 0.010241115 -456.46135 0 907500 -456.46135 -456.46135 4.3279729e-05 1.9662385e-05 3.7109178e-05 7.3067625e-05 -456.46135 0 907600 -456.46135 -456.46135 -1.8965932e-07 -1.8643293e-07 -9.2633764e-08 -2.8991126e-07 -456.46135 0 907625 -456.46135 -456.46135 9.1524904e-09 2.7875731e-08 3.5727049e-08 -3.6145308e-08 -456.46135 0 Loop time of 11.3384 on 1 procs for 1060 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 = -456.452258244 -456.46134662 -456.46134662 Force two-norm initial, final = 1.70925 6.09579e-11 Force max component initial, final = 1.58411 2.95841e-11 Final line search alpha, max atom move = 1 2.95841e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.525 | 8.525 | 8.525 | 0.0 | 75.19 Neigh | 1.4167 | 1.4167 | 1.4167 | 0.0 | 12.50 Comm | 0.4766 | 0.4766 | 0.4766 | 0.0 | 4.20 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.00 Modify | 0.0021026 | 0.0021026 | 0.0021026 | 0.0 | 0.02 Other | | 0.9175 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4786 ave 4786 max 4786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 280 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907625 -456.63177 -456.63177 -353.11164 68.911582 542.30583 -1670.5523 -456.63177 0 907700 -456.63867 -456.63867 149.97955 150.18972 233.27067 66.478267 -456.63867 0 907800 -456.63875 -456.63875 -4.6212713 -5.5291799 -4.6657292 -3.6689048 -456.63875 0 907900 -456.63876 -456.63876 1.6132044 0.86149769 2.2866031 1.6915124 -456.63876 0 908000 -456.63876 -456.63876 -0.00051990437 0.020359996 0.025398101 -0.04731781 -456.63876 0 908100 -456.63876 -456.63876 6.9131099e-05 0.00030974419 -0.00031685102 0.00021450014 -456.63876 0 908153 -456.63876 -456.63876 -3.9916006e-05 -0.00049336995 0.00026214436 0.00011147757 -456.63876 0 Loop time of 5.2612 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 = -456.631770939 -456.638757097 -456.638757097 Force two-norm initial, final = 1.50907 4.82619e-07 Force max component initial, final = 1.3666 4.0348e-07 Final line search alpha, max atom move = 1 4.0348e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3326 | 4.3326 | 4.3326 | 0.0 | 82.35 Neigh | 0.28012 | 0.28012 | 0.28012 | 0.0 | 5.32 Comm | 0.14897 | 0.14897 | 0.14897 | 0.0 | 2.83 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.00 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.02 Other | | 0.4983 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 Neighbor list builds = 63 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908153 -456.77611 -456.77611 -154.84476 60.466004 651.58329 -1176.5836 -456.77611 0 908200 -456.78005 -456.78005 60.720158 92.547082 7.3021393 82.311253 -456.78005 0 908300 -456.78034 -456.78034 -2.6335673 -0.37463894 -4.2197685 -3.3062946 -456.78034 0 908400 -456.78035 -456.78035 3.2170812 8.5697429 0.92732603 0.15417452 -456.78035 0 908500 -456.78035 -456.78035 -1.1795277 -0.38840554 -2.8085487 -0.34162894 -456.78035 0 908600 -456.78035 -456.78035 -0.024099737 -0.50727453 0.013496342 0.42147897 -456.78035 0 908700 -456.78035 -456.78035 0.0017595591 0.027991173 -0.025159218 0.0024467222 -456.78035 0 908800 -456.78035 -456.78035 -0.012571587 0.023336812 -0.031034284 -0.030017288 -456.78035 0 908860 -456.78035 -456.78035 0.0047743702 0.0043738393 0.0053139958 0.0046352756 -456.78035 0 Loop time of 7.02219 on 1 procs for 707 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 = -456.776108749 -456.780350505 -456.780350505 Force two-norm initial, final = 1.15839 6.98725e-06 Force max component initial, final = 0.962295 4.34466e-06 Final line search alpha, max atom move = 1 4.34466e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5834 | 5.5834 | 5.5834 | 0.0 | 79.51 Neigh | 0.44613 | 0.44613 | 0.44613 | 0.0 | 6.35 Comm | 0.31483 | 0.31483 | 0.31483 | 0.0 | 4.48 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0014131 | 0.0014131 | 0.0014131 | 0.0 | 0.02 Other | | 0.6761 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908860 -456.8792 -456.8792 18.12834 32.643685 776.98097 -755.23963 -456.8792 0 908900 -456.88099 -456.88099 15.16416 23.767187 22.823768 -1.098475 -456.88099 0 909000 -456.88107 -456.88107 -0.91558015 0.4735492 2.049471 -5.2697607 -456.88107 0 909100 -456.88107 -456.88107 -0.92069484 0.74374309 0.3160705 -3.8218981 -456.88107 0 909200 -456.88107 -456.88107 0.41211924 0.67188034 -0.62154073 1.1860181 -456.88107 0 909300 -456.88107 -456.88107 0.031324829 -0.038009132 0.047983537 0.084000081 -456.88107 0 909391 -456.88107 -456.88107 -0.011082139 -0.037306967 -0.0064756852 0.010536236 -456.88107 0 Loop time of 5.28525 on 1 procs for 531 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.879199516 -456.88107194 -456.88107194 Force two-norm initial, final = 0.919412 3.38963e-05 Force max component initial, final = 0.635385 3.05087e-05 Final line search alpha, max atom move = 1 3.05087e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1721 | 4.1721 | 4.1721 | 0.0 | 78.94 Neigh | 0.34923 | 0.34923 | 0.34923 | 0.0 | 6.61 Comm | 0.1327 | 0.1327 | 0.1327 | 0.0 | 2.51 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.02 Other | | 0.63 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909391 -456.93812 -456.93812 -25.149905 -437.36047 797.34768 -435.43692 -456.93812 0 909400 -456.93869 -456.93869 -226.52691 -410.39783 -131.59174 -137.59116 -456.93869 0 909500 -456.93883 -456.93883 -0.66657326 -0.42352133 -2.4935777 0.91737923 -456.93883 0 909600 -456.93883 -456.93883 0.10637566 -0.34723355 -0.29379586 0.96015641 -456.93883 0 909700 -456.93883 -456.93883 0.76811502 -0.29108448 0.87193865 1.7234909 -456.93883 0 909800 -456.93883 -456.93883 -0.0021662429 -0.014283538 0.0096317345 -0.0018469249 -456.93883 0 909900 -456.93883 -456.93883 0.003892238 0.0012821203 0.0018408094 0.0085537843 -456.93883 0 910000 -456.93883 -456.93883 0.00025794839 -0.00030736596 0.00088838238 0.00019282875 -456.93883 0 910020 -456.93883 -456.93883 9.5339743e-06 7.0584751e-05 -6.103714e-05 1.9054312e-05 -456.93883 0 Loop time of 6.01284 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 = -456.938117453 -456.938832098 -456.938832098 Force two-norm initial, final = 0.836055 7.98844e-08 Force max component initial, final = 0.652043 5.77322e-08 Final line search alpha, max atom move = 1 5.77322e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1195 | 5.1195 | 5.1195 | 0.0 | 85.14 Neigh | 0.108 | 0.108 | 0.108 | 0.0 | 1.80 Comm | 0.26656 | 0.26656 | 0.26656 | 0.0 | 4.43 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.001195 | 0.001195 | 0.001195 | 0.0 | 0.02 Other | | 0.5174 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4790 ave 4790 max 4790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910020 -456.95241 -456.95241 -29.005586 -778.52759 812.57364 -121.06281 -456.95241 0 910100 -456.9527 -456.9527 -10.541948 -10.29648 -7.50084 -13.828525 -456.9527 0 910200 -456.9527 -456.9527 -0.7763811 -0.93309279 -0.89406415 -0.50198636 -456.9527 0 910300 -456.9527 -456.9527 -0.17384501 0.21629864 -0.38844609 -0.34938756 -456.9527 0 910400 -456.9527 -456.9527 0.014964908 -0.1169849 -0.044223391 0.20610302 -456.9527 0 910500 -456.9527 -456.9527 0.00045396651 7.6761632e-05 0.00077254844 0.00051258947 -456.9527 0 910567 -456.9527 -456.9527 1.6203757e-05 1.9747603e-05 1.6545617e-05 1.2318051e-05 -456.9527 0 Loop time of 5.27065 on 1 procs for 547 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.952412809 -456.952698476 -456.952698476 Force two-norm initial, final = 0.926613 2.52064e-08 Force max component initial, final = 0.664484 1.61537e-08 Final line search alpha, max atom move = 1 1.61537e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6093 | 4.6093 | 4.6093 | 0.0 | 87.45 Neigh | 0.14038 | 0.14038 | 0.14038 | 0.0 | 2.66 Comm | 0.11975 | 0.11975 | 0.11975 | 0.0 | 2.27 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.02 Other | | 0.4 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910567 -456.92871 -456.92871 51.011774 -876.48194 814.43068 215.08658 -456.92871 0 910600 -456.92908 -456.92908 -4.262628 6.8174444 -13.854049 -5.7512792 -456.92908 0 910700 -456.92909 -456.92909 -0.22683683 1.4665368 -0.58730464 -1.5597426 -456.92909 0 910800 -456.92909 -456.92909 0.095509026 -0.12842096 0.84816268 -0.43321465 -456.92909 0 910900 -456.92909 -456.92909 0.015021264 0.35004083 -0.30379563 -0.0011814083 -456.92909 0 911000 -456.92909 -456.92909 0.014091148 0.01238841 0.012160882 0.017724151 -456.92909 0 911100 -456.92909 -456.92909 9.6062773e-05 5.263624e-05 0.00011776116 0.00011779092 -456.92909 0 911200 -456.92909 -456.92909 1.855232e-08 4.2617942e-08 1.4520959e-07 -1.3217057e-07 -456.92909 0 911300 -456.92909 -456.92909 -2.0009217e-08 -2.8579686e-08 -1.981667e-08 -1.1631296e-08 -456.92909 0 911311 -456.92909 -456.92909 1.1357323e-08 1.3419572e-08 9.2164417e-09 1.1435953e-08 -456.92909 0 Loop time of 7.02088 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 = -456.928708147 -456.92908618 -456.92908618 Force two-norm initial, final = 0.996113 2.06024e-11 Force max component initial, final = 0.716733 1.09781e-11 Final line search alpha, max atom move = 1 1.09781e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.184 | 6.184 | 6.184 | 0.0 | 88.08 Neigh | 0.093994 | 0.093994 | 0.093994 | 0.0 | 1.34 Comm | 0.18988 | 0.18988 | 0.18988 | 0.0 | 2.70 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0014827 | 0.0014827 | 0.0014827 | 0.0 | 0.02 Other | | 0.5512 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911311 -456.87853 -456.87853 -19.082292 -1072.5175 653.28592 361.98468 -456.87853 0 911400 -456.87918 -456.87918 0.59679213 4.3979135 18.221785 -20.829322 -456.87918 0 911500 -456.87918 -456.87918 2.3703625 2.9464152 0.42709456 3.7375778 -456.87918 0 911600 -456.87918 -456.87918 -0.19348248 0.46457742 -1.2706841 0.22565924 -456.87918 0 911700 -456.87918 -456.87918 -0.24521782 -0.013042981 0.24827203 -0.97088252 -456.87918 0 911800 -456.87918 -456.87918 0.0012171158 -0.0010670711 0.0056346698 -0.00091625137 -456.87918 0 911836 -456.87918 -456.87918 0.00030321256 -8.4552734e-05 0.00052927541 0.000464915 -456.87918 0 Loop time of 5.17058 on 1 procs for 525 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 = -456.878530795 -456.879178854 -456.879178854 Force two-norm initial, final = 1.07502 6.87759e-07 Force max component initial, final = 0.877064 4.32689e-07 Final line search alpha, max atom move = 1 4.32689e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1139 | 4.1139 | 4.1139 | 0.0 | 79.56 Neigh | 0.24207 | 0.24207 | 0.24207 | 0.0 | 4.68 Comm | 0.30348 | 0.30348 | 0.30348 | 0.0 | 5.87 Output | 0.016495 | 0.016495 | 0.016495 | 0.0 | 0.32 Modify | 0.021343 | 0.021343 | 0.021343 | 0.0 | 0.41 Other | | 0.4733 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911836 -456.81434 -456.81434 42.304148 -988.6013 607.14642 508.36732 -456.81434 0 911900 -456.81526 -456.81526 -1.5191072 0.17090427 -1.2587674 -3.4694586 -456.81526 0 912000 -456.81527 -456.81527 0.23054589 0.90091516 -0.2408185 0.031541019 -456.81527 0 912100 -456.81527 -456.81527 -0.22049207 -0.40174628 0.50259876 -0.76232869 -456.81527 0 912200 -456.81527 -456.81527 -0.06792705 -0.074702961 -0.071326493 -0.057751696 -456.81527 0 912300 -456.81527 -456.81527 -0.0028141653 -0.0010203095 -0.0043739584 -0.003048228 -456.81527 0 912400 -456.81527 -456.81527 -0.00017920453 -0.00021670152 -0.00029311857 -2.77935e-05 -456.81527 0 912500 -456.81527 -456.81527 -3.4086035e-06 -9.8175104e-06 -5.9170384e-06 5.5087385e-06 -456.81527 0 912600 -456.81527 -456.81527 1.3503938e-07 -2.7494068e-07 5.2244697e-07 1.5761185e-07 -456.81527 0 912700 -456.81527 -456.81527 9.3492206e-10 1.0041302e-08 6.2486627e-09 -1.3485198e-08 -456.81527 0 912787 -456.81527 -456.81527 -1.4465329e-09 -1.0366727e-09 -4.663994e-09 1.361068e-09 -456.81527 0 Loop time of 9.13161 on 1 procs for 951 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 = -456.814337039 -456.815270795 -456.815270795 Force two-norm initial, final = 1.04744 4.64632e-12 Force max component initial, final = 0.808432 3.81312e-12 Final line search alpha, max atom move = 1 3.81312e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8555 | 7.8555 | 7.8555 | 0.0 | 86.03 Neigh | 0.30335 | 0.30335 | 0.30335 | 0.0 | 3.32 Comm | 0.29181 | 0.29181 | 0.29181 | 0.0 | 3.20 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.0018475 | 0.0018475 | 0.0018475 | 0.0 | 0.02 Other | | 0.6788 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912787 -456.74742 -456.74742 79.840196 -816.21919 500.08822 555.65155 -456.74742 0 912800 -456.74823 -456.74823 -31.83313 195.47919 -163.0362 -127.94237 -456.74823 0 912900 -456.74842 -456.74842 -5.0682952 8.3919813 -20.466515 -3.1303517 -456.74842 0 913000 -456.74842 -456.74842 0.038148363 0.17565863 -0.0046657948 -0.056547745 -456.74842 0 913100 -456.74842 -456.74842 -0.036866074 -0.015619614 -0.041851452 -0.053127155 -456.74842 0 913200 -456.74842 -456.74842 0.00040348432 0.00038991106 0.00035182289 0.000468719 -456.74842 0 913225 -456.74842 -456.74842 -4.7629646e-05 7.7673028e-05 4.5917534e-05 -0.0002664795 -456.74842 0 Loop time of 4.3405 on 1 procs for 438 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 = -456.747416633 -456.748421034 -456.748421034 Force two-norm initial, final = 0.920547 2.3089e-07 Force max component initial, final = 0.667482 2.179e-07 Final line search alpha, max atom move = 1 2.179e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6481 | 3.6481 | 3.6481 | 0.0 | 84.05 Neigh | 0.22182 | 0.22182 | 0.22182 | 0.0 | 5.11 Comm | 0.14733 | 0.14733 | 0.14733 | 0.0 | 3.39 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.02 Other | | 0.3222 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913225 -456.68683 -456.68683 97.984231 -639.66829 415.51779 518.10319 -456.68683 0 913300 -456.68763 -456.68763 -4.3715949 8.3726874 -24.475144 2.9876723 -456.68763 0 913400 -456.68764 -456.68764 0.076432272 -1.5445036 2.5608386 -0.78703822 -456.68764 0 913500 -456.68764 -456.68764 -1.3509702 -1.1598923 -2.2410562 -0.65196205 -456.68764 0 913600 -456.68764 -456.68764 0.36782723 -0.089733231 0.42645829 0.76675663 -456.68764 0 913700 -456.68764 -456.68764 -0.023733542 -0.034688639 -0.010365255 -0.02614673 -456.68764 0 913800 -456.68764 -456.68764 7.3626791e-05 3.864055e-05 8.305302e-05 9.9186802e-05 -456.68764 0 913900 -456.68764 -456.68764 -1.0972634e-06 -9.7628549e-07 -7.6605479e-07 -1.5494499e-06 -456.68764 0 914000 -456.68764 -456.68764 6.5815389e-08 -3.7783477e-08 1.4408669e-08 2.2082098e-07 -456.68764 0 914033 -456.68764 -456.68764 8.2042737e-09 1.6479855e-08 6.0410178e-09 2.0919488e-09 -456.68764 0 Loop time of 7.77538 on 1 procs for 808 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 = -456.686826827 -456.687642943 -456.687642943 Force two-norm initial, final = 0.770315 1.53694e-11 Force max component initial, final = 0.523146 1.34818e-11 Final line search alpha, max atom move = 1 1.34818e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6043 | 6.6043 | 6.6043 | 0.0 | 84.94 Neigh | 0.20994 | 0.20994 | 0.20994 | 0.0 | 2.70 Comm | 0.32594 | 0.32594 | 0.32594 | 0.0 | 4.19 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0015583 | 0.0015583 | 0.0015583 | 0.0 | 0.02 Other | | 0.6334 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 46 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914033 -456.63793 -456.63793 -52.349252 -572.28114 277.05064 138.18274 -456.63793 0 914100 -456.6383 -456.6383 -5.1228023 -4.455571 -1.0628699 -9.8499661 -456.6383 0 914200 -456.63831 -456.63831 4.6029148 8.6052202 3.0844068 2.1191173 -456.63831 0 914300 -456.63831 -456.63831 0.44107584 0.60093647 0.056539457 0.66575159 -456.63831 0 914400 -456.63831 -456.63831 0.017581379 0.03250563 0.033555995 -0.013317488 -456.63831 0 914473 -456.63831 -456.63831 -0.00014537466 0.0008570566 -0.0010985214 -0.00019465922 -456.63831 0 Loop time of 4.26374 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 = -456.637933698 -456.63831016 -456.63831016 Force two-norm initial, final = 0.544653 2.41642e-06 Force max component initial, final = 0.468061 8.98329e-07 Final line search alpha, max atom move = 1 8.98329e-07 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4685 | 3.4685 | 3.4685 | 0.0 | 81.35 Neigh | 0.12135 | 0.12135 | 0.12135 | 0.0 | 2.85 Comm | 0.16691 | 0.16691 | 0.16691 | 0.0 | 3.91 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.021223 | 0.021223 | 0.021223 | 0.0 | 0.50 Other | | 0.4856 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914473 -456.60486 -456.60486 72.582348 -316.22631 220.21878 313.75458 -456.60486 0 914500 -456.6051 -456.6051 2.0366087 -2.3704865 7.6673402 0.8129725 -456.6051 0 914600 -456.60511 -456.60511 -0.51848772 -0.59942992 -1.7723121 0.81627888 -456.60511 0 914700 -456.60511 -456.60511 1.087422 1.0721112 0.35953304 1.8306217 -456.60511 0 914800 -456.60511 -456.60511 0.088480515 -0.016219023 0.12731553 0.15434503 -456.60511 0 914900 -456.60511 -456.60511 0.00061786847 0.0041947869 0.0043132838 -0.0066544653 -456.60511 0 915000 -456.60511 -456.60511 1.453786e-07 5.2478989e-07 -1.5568794e-07 6.7033839e-08 -456.60511 0 915091 -456.60511 -456.60511 7.3034892e-09 -2.8916731e-09 4.0981519e-09 2.0703989e-08 -456.60511 0 Loop time of 5.96018 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 = -456.604859953 -456.605110418 -456.605110418 Force two-norm initial, final = 0.415158 2.63078e-11 Force max component initial, final = 0.25863 1.69324e-11 Final line search alpha, max atom move = 1 1.69324e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9861 | 4.9861 | 4.9861 | 0.0 | 83.66 Neigh | 0.10816 | 0.10816 | 0.10816 | 0.0 | 1.81 Comm | 0.24996 | 0.24996 | 0.24996 | 0.0 | 4.19 Output | 0.020677 | 0.020677 | 0.020677 | 0.0 | 0.35 Modify | 0.0012052 | 0.0012052 | 0.0012052 | 0.0 | 0.02 Other | | 0.5941 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915091 -456.59059 -456.59059 -218.72282 -140.33769 -49.008857 -466.82192 -456.59059 0 915100 -456.59068 -456.59068 20.333222 15.228547 130.95974 -85.188619 -456.59068 0 915200 -456.59076 -456.59076 -2.2639165 -12.971187 5.58078 0.59865715 -456.59076 0 915300 -456.59076 -456.59076 -5.6998975 -1.3009572 -7.0845996 -8.7141355 -456.59076 0 915400 -456.59076 -456.59076 -0.23800603 -0.18758972 -0.7055542 0.17912583 -456.59076 0 915500 -456.59076 -456.59076 -0.18733531 -0.094071523 -0.19034757 -0.27758684 -456.59076 0 915557 -456.59076 -456.59076 0.0005398831 0.026915285 -0.019351982 -0.0059436544 -456.59076 0 Loop time of 4.70216 on 1 procs for 466 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 = -456.590593648 -456.590762247 -456.590762247 Force two-norm initial, final = 0.402232 2.8099e-05 Force max component initial, final = 0.381813 2.2012e-05 Final line search alpha, max atom move = 1 2.2012e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7599 | 3.7599 | 3.7599 | 0.0 | 79.96 Neigh | 0.31676 | 0.31676 | 0.31676 | 0.0 | 6.74 Comm | 0.2158 | 0.2158 | 0.2158 | 0.0 | 4.59 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.02 Other | | 0.4085 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915557 -456.5981 -456.5981 -76.34545 -14.556182 -56.936217 -157.54395 -456.5981 0 915600 -456.59817 -456.59817 -1.2248205 0.41881071 -15.083748 10.990476 -456.59817 0 915700 -456.59818 -456.59818 1.2224881 3.6956599 -0.70135408 0.67315856 -456.59818 0 915800 -456.59818 -456.59818 -0.9154155 -1.4978042 0.82012494 -2.0685673 -456.59818 0 915900 -456.59818 -456.59818 0.058582306 -0.083545474 -0.73011174 0.98940413 -456.59818 0 916000 -456.59818 -456.59818 -0.52087427 -0.34699648 -0.44644003 -0.7691863 -456.59818 0 916100 -456.59818 -456.59818 -0.016482226 0.045199779 0.12447752 -0.21912397 -456.59818 0 916200 -456.59818 -456.59818 -0.00021377945 0.00076935296 0.0027597117 -0.004170403 -456.59818 0 916300 -456.59818 -456.59818 -1.4150359e-05 -0.00054991082 0.00054146819 -3.4008453e-05 -456.59818 0 916400 -456.59818 -456.59818 -1.3014546e-07 8.5670707e-07 -1.1423384e-06 -1.048051e-07 -456.59818 0 916500 -456.59818 -456.59818 -1.7313389e-09 -6.7481339e-09 1.3287872e-10 1.4212384e-09 -456.59818 0 916556 -456.59818 -456.59818 -3.7815597e-08 -4.5877204e-08 -5.5377218e-08 -1.219237e-08 -456.59818 0 Loop time of 9.50914 on 1 procs for 999 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.598099101 -456.598180069 -456.598180069 Force two-norm initial, final = 0.142067 6.00187e-11 Force max component initial, final = 0.128839 4.52854e-11 Final line search alpha, max atom move = 1 4.52854e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1753 | 8.1753 | 8.1753 | 0.0 | 85.97 Neigh | 0.088625 | 0.088625 | 0.088625 | 0.0 | 0.93 Comm | 0.30953 | 0.30953 | 0.30953 | 0.0 | 3.26 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.001915 | 0.001915 | 0.001915 | 0.0 | 0.02 Other | | 0.9334 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916556 -456.62645 -456.62645 -216.13243 173.65994 -207.76774 -614.2895 -456.62645 0 916600 -456.62691 -456.62691 32.446318 64.983921 45.412073 -13.057042 -456.62691 0 916700 -456.62696 -456.62696 -12.281665 -14.388302 -9.3579208 -13.098772 -456.62696 0 916800 -456.62696 -456.62696 -0.84645362 -7.3629155 -0.63639122 5.4599458 -456.62696 0 916900 -456.62696 -456.62696 -0.025007933 0.82910126 -0.72581682 -0.17830823 -456.62696 0 917000 -456.62696 -456.62696 0.55069661 0.38878021 0.68855104 0.57475856 -456.62696 0 917100 -456.62696 -456.62696 -0.00028848237 -0.019463786 0.015725764 0.0028725746 -456.62696 0 917200 -456.62696 -456.62696 7.1275342e-06 0.00025025605 -0.00041750213 0.00018862868 -456.62696 0 917300 -456.62696 -456.62696 5.992907e-06 -9.9620962e-06 -1.1968279e-05 3.9909096e-05 -456.62696 0 917322 -456.62696 -456.62696 1.8233463e-06 5.3080561e-06 4.569114e-06 -4.4071312e-06 -456.62696 0 Loop time of 7.55339 on 1 procs for 766 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 = -456.626452791 -456.626964651 -456.626964651 Force two-norm initial, final = 0.556498 1.12266e-08 Force max component initial, final = 0.502326 4.33974e-09 Final line search alpha, max atom move = 1 4.33974e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2482 | 6.2482 | 6.2482 | 0.0 | 82.72 Neigh | 0.36723 | 0.36723 | 0.36723 | 0.0 | 4.86 Comm | 0.27604 | 0.27604 | 0.27604 | 0.0 | 3.65 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.021941 | 0.021941 | 0.021941 | 0.0 | 0.29 Other | | 0.6397 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917322 -456.67215 -456.67215 -92.43545 493.08314 -329.47089 -440.9186 -456.67215 0 917400 -456.67266 -456.67266 -3.7036469 -19.851776 6.4068169 2.3340186 -456.67266 0 917500 -456.67266 -456.67266 0.45903551 0.98684148 -0.30723062 0.69749568 -456.67266 0 917600 -456.67266 -456.67266 0.43316904 -0.3251851 0.36291561 1.2617766 -456.67266 0 917700 -456.67266 -456.67266 0.31322772 -0.44844958 1.0200364 0.3680963 -456.67266 0 917800 -456.67266 -456.67266 -0.00012459474 -0.0019062482 0.0032042097 -0.0016717457 -456.67266 0 917884 -456.67266 -456.67266 2.1975518e-05 1.2883637e-05 -8.4552031e-06 6.149812e-05 -456.67266 0 Loop time of 5.47557 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 = -456.672146343 -456.672662202 -456.672662202 Force two-norm initial, final = 0.616237 5.8274e-08 Force max component initial, final = 0.403161 5.02862e-08 Final line search alpha, max atom move = 1 5.02862e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3373 | 4.3373 | 4.3373 | 0.0 | 79.21 Neigh | 0.20546 | 0.20546 | 0.20546 | 0.0 | 3.75 Comm | 0.22307 | 0.22307 | 0.22307 | 0.0 | 4.07 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.02 Other | | 0.7085 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25157 ave 25157 max 25157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25157 Ave neighs/atom = 216.871 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917884 -456.72934 -456.72934 -146.03946 579.97074 -454.65329 -563.43582 -456.72934 0 917900 -456.73008 -456.73008 0.57763724 -28.78535 18.724093 11.794169 -456.73008 0 918000 -456.7302 -456.7302 -13.200859 -18.204998 -10.179868 -11.217711 -456.7302 0 918100 -456.7302 -456.7302 0.71341003 0.57290924 -0.36605816 1.933379 -456.7302 0 918200 -456.7302 -456.7302 -0.4534937 -1.1275621 -0.44229855 0.20937951 -456.7302 0 918300 -456.7302 -456.7302 -0.0036905278 -0.0012500001 0.003935485 -0.013757068 -456.7302 0 918400 -456.7302 -456.7302 -0.0003236243 -0.00060228864 0.00044294463 -0.00081152888 -456.7302 0 918500 -456.7302 -456.7302 -2.6386486e-07 5.7110687e-07 -7.8544834e-07 -5.7725311e-07 -456.7302 0 918600 -456.7302 -456.7302 3.1773669e-08 2.3845529e-08 4.0182561e-08 3.1292917e-08 -456.7302 0 918602 -456.7302 -456.7302 -4.4072267e-08 -1.9739756e-09 -6.5816566e-08 -6.442626e-08 -456.7302 0 Loop time of 6.95132 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 = -456.729344948 -456.730203013 -456.730203013 Force two-norm initial, final = 0.77442 7.66267e-11 Force max component initial, final = 0.474177 5.38147e-11 Final line search alpha, max atom move = 1 5.38147e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4783 | 5.4783 | 5.4783 | 0.0 | 78.81 Neigh | 0.21226 | 0.21226 | 0.21226 | 0.0 | 3.05 Comm | 0.21484 | 0.21484 | 0.21484 | 0.0 | 3.09 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0177 | 0.0177 | 0.0177 | 0.0 | 0.25 Other | | 1.028 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918602 -456.79318 -456.79318 -126.95662 760.70548 -535.6483 -605.92703 -456.79318 0 918700 -456.79423 -456.79423 3.3502266 1.9265399 3.9390839 4.185056 -456.79423 0 918800 -456.79423 -456.79423 0.053583164 0.44625952 0.11367061 -0.39918064 -456.79423 0 918900 -456.79423 -456.79423 -0.16410554 -0.38699517 -0.86098993 0.75566847 -456.79423 0 918962 -456.79423 -456.79423 0.0054763254 0.0076927537 0.004365497 0.0043707256 -456.79423 0 Loop time of 3.5569 on 1 procs for 360 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 = -456.793179702 -456.794232464 -456.794232464 Force two-norm initial, final = 0.923446 2.88209e-05 Force max component initial, final = 0.621891 6.79398e-06 Final line search alpha, max atom move = 1 6.79398e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9603 | 2.9603 | 2.9603 | 0.0 | 83.23 Neigh | 0.10901 | 0.10901 | 0.10901 | 0.0 | 3.06 Comm | 0.041431 | 0.041431 | 0.041431 | 0.0 | 1.16 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.02 Other | | 0.4453 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918962 -456.85501 -456.85501 -90.188762 936.29454 -638.46651 -568.39431 -456.85501 0 919000 -456.85599 -456.85599 -10.025055 42.536732 1.6718636 -74.283762 -456.85599 0 919100 -456.85605 -456.85605 -2.5101619 -4.3878788 -0.50781567 -2.6347914 -456.85605 0 919200 -456.85605 -456.85605 -1.4427124 -1.2495103 -1.5898122 -1.4888147 -456.85605 0 919300 -456.85605 -456.85605 -1.2715785 -0.43405374 -1.6074036 -1.7732783 -456.85605 0 919400 -456.85605 -456.85605 -0.045642469 -0.039312949 -0.06500603 -0.032608428 -456.85605 0 919500 -456.85605 -456.85605 -0.0011908169 -0.00080618839 -0.002810361 4.4098758e-05 -456.85605 0 919600 -456.85605 -456.85605 -5.7990646e-07 -3.9629651e-07 3.5484649e-06 -4.8918878e-06 -456.85605 0 919700 -456.85605 -456.85605 -3.8237446e-08 -3.168213e-07 2.6553029e-07 -6.3421334e-08 -456.85605 0 919788 -456.85605 -456.85605 -3.5150447e-08 -1.231232e-08 -7.3012538e-08 -2.0126484e-08 -456.85605 0 Loop time of 8.1247 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.855013559 -456.856050896 -456.856050896 Force two-norm initial, final = 1.04887 6.79443e-11 Force max component initial, final = 0.765381 5.96971e-11 Final line search alpha, max atom move = 1 5.96971e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7412 | 6.7412 | 6.7412 | 0.0 | 82.97 Neigh | 0.42396 | 0.42396 | 0.42396 | 0.0 | 5.22 Comm | 0.23063 | 0.23063 | 0.23063 | 0.0 | 2.84 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.001601 | 0.001601 | 0.001601 | 0.0 | 0.02 Other | | 0.727 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919788 -456.90359 -456.90359 -93.053499 948.93305 -716.99519 -511.09835 -456.90359 0 919800 -456.90429 -456.90429 43.594841 -8.2950405 1.127506 137.95206 -456.90429 0 919900 -456.90443 -456.90443 2.5053549 1.1713314 3.3141235 3.0306099 -456.90443 0 920000 -456.90443 -456.90443 -0.15071609 -0.13809917 -0.14940172 -0.16464738 -456.90443 0 920100 -456.90443 -456.90443 -0.0035893873 0.0094960964 0.070194672 -0.090458931 -456.90443 0 920200 -456.90443 -456.90443 -3.0933841e-05 0.0012682743 -0.0019735466 0.00061247077 -456.90443 0 920300 -456.90443 -456.90443 1.5609042e-08 5.890801e-08 -6.349826e-08 5.1417376e-08 -456.90443 0 920400 -456.90443 -456.90443 -4.5291597e-09 1.4056263e-08 -1.521279e-08 -1.2430951e-08 -456.90443 0 920450 -456.90443 -456.90443 1.1322206e-08 1.8618899e-08 2.0973747e-08 -5.6260283e-09 -456.90443 0 Loop time of 6.50557 on 1 procs for 662 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 = -456.903591409 -456.904432111 -456.904432111 Force two-norm initial, final = 1.06631 2.42861e-11 Force max component initial, final = 0.775671 1.71484e-11 Final line search alpha, max atom move = 1 1.71484e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4378 | 5.4378 | 5.4378 | 0.0 | 83.59 Neigh | 0.3663 | 0.3663 | 0.3663 | 0.0 | 5.63 Comm | 0.25425 | 0.25425 | 0.25425 | 0.0 | 3.91 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0012867 | 0.0012867 | 0.0012867 | 0.0 | 0.02 Other | | 0.4456 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920450 -456.9297 -456.9297 -49.013556 901.97588 -809.11297 -239.90358 -456.9297 0 920500 -456.93012 -456.93012 5.7772297 2.3610894 -1.3652035 16.335803 -456.93012 0 920600 -456.93012 -456.93012 -0.59446407 -2.8611019 2.3874447 -1.309735 -456.93012 0 920700 -456.93012 -456.93012 0.066001363 3.2075499 -1.6309204 -1.3786254 -456.93012 0 920800 -456.93012 -456.93012 -0.40848374 -0.93701115 0.29885065 -0.58729071 -456.93012 0 920900 -456.93012 -456.93012 0.0025124156 -0.015724866 0.0037683488 0.019493764 -456.93012 0 920901 -456.93012 -456.93012 -0.011406285 0.079376604 -0.023206871 -0.09038859 -456.93012 0 Loop time of 4.38402 on 1 procs for 451 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 = -456.929698287 -456.930121773 -456.930121773 Force two-norm initial, final = 1.01228 0.00010972 Force max component initial, final = 0.737248 7.38841e-05 Final line search alpha, max atom move = 1 7.38841e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6013 | 3.6013 | 3.6013 | 0.0 | 82.15 Neigh | 0.11435 | 0.11435 | 0.11435 | 0.0 | 2.61 Comm | 0.12269 | 0.12269 | 0.12269 | 0.0 | 2.80 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.021316 | 0.021316 | 0.021316 | 0.0 | 0.49 Other | | 0.5242 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920901 -456.92347 -456.92347 75.632429 891.3301 -803.8304 139.39759 -456.92347 0 921000 -456.9238 -456.9238 2.1787669 0.54602286 -0.54769287 6.5379708 -456.9238 0 921100 -456.9238 -456.9238 0.25249495 0.22036839 0.22881657 0.3082999 -456.9238 0 921200 -456.9238 -456.9238 -0.031938325 -0.010700493 -0.011719364 -0.073395117 -456.9238 0 921300 -456.9238 -456.9238 -0.010250009 -9.6021313e-06 0.0020487756 -0.0327892 -456.9238 0 921400 -456.9238 -456.9238 7.0466757e-06 2.4877289e-05 4.8188971e-06 -8.5561592e-06 -456.9238 0 921500 -456.9238 -456.9238 2.5793493e-08 7.2108459e-08 1.0649224e-08 -5.3772035e-09 -456.9238 0 921600 -456.9238 -456.9238 -6.5561511e-09 -7.0102841e-09 -1.1643438e-08 -1.0147312e-09 -456.9238 0 921688 -456.9238 -456.9238 2.5346935e-09 -5.0471539e-10 6.5783803e-09 1.5304157e-09 -456.9238 0 Loop time of 7.41336 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.923472026 -456.923800875 -456.923800875 Force two-norm initial, final = 0.988521 5.94663e-12 Force max component initial, final = 0.728527 5.37896e-12 Final line search alpha, max atom move = 1 5.37896e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2666 | 6.2666 | 6.2666 | 0.0 | 84.53 Neigh | 0.10959 | 0.10959 | 0.10959 | 0.0 | 1.48 Comm | 0.29845 | 0.29845 | 0.29845 | 0.0 | 4.03 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.021993 | 0.021993 | 0.021993 | 0.0 | 0.30 Other | | 0.7165 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921688 -456.87559 -456.87559 62.784818 579.63035 -837.85102 446.57513 -456.87559 0 921700 -456.87619 -456.87619 -80.297098 7.0206452 -21.30345 -226.60849 -456.87619 0 921800 -456.8763 -456.8763 -3.1306418 -8.4439061 -6.234995 5.2869756 -456.8763 0 921900 -456.87631 -456.87631 -0.23288317 -0.3788927 1.7277465 -2.0475033 -456.87631 0 922000 -456.87631 -456.87631 -0.20439862 -0.23264449 -0.4954304 0.11487903 -456.87631 0 922100 -456.87631 -456.87631 0.36604315 0.77540413 -0.31452619 0.6372515 -456.87631 0 922200 -456.87631 -456.87631 0.044472132 0.09488186 -0.089922113 0.12845665 -456.87631 0 922300 -456.87631 -456.87631 -0.0069747799 0.0012150152 -0.050701608 0.028562253 -456.87631 0 922341 -456.87631 -456.87631 -0.011756344 -0.023770118 -0.0032355705 -0.0082633441 -456.87631 0 Loop time of 6.4253 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.875588442 -456.876306207 -456.876306207 Force two-norm initial, final = 0.918918 2.11829e-05 Force max component initial, final = 0.684844 1.94252e-05 Final line search alpha, max atom move = 1 1.94252e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2765 | 5.2765 | 5.2765 | 0.0 | 82.12 Neigh | 0.38008 | 0.38008 | 0.38008 | 0.0 | 5.92 Comm | 0.19643 | 0.19643 | 0.19643 | 0.0 | 3.06 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0013168 | 0.0013168 | 0.0013168 | 0.0 | 0.02 Other | | 0.5707 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922341 -456.781 -456.781 94.12448 222.50877 -818.48684 878.35151 -456.781 0 922400 -456.78301 -456.78301 -38.55854 -46.552892 -52.890651 -16.232075 -456.78301 0 922500 -456.78307 -456.78307 0.43976678 0.24575525 0.46847362 0.60507147 -456.78307 0 922600 -456.78307 -456.78307 -0.50146786 -1.5458253 -0.68418756 0.72560927 -456.78307 0 922700 -456.78307 -456.78307 -0.021024261 0.027314327 -0.057370883 -0.033016227 -456.78307 0 922800 -456.78307 -456.78307 -1.4043289e-05 -5.8283455e-05 -3.5506188e-05 5.1659776e-05 -456.78307 0 922900 -456.78307 -456.78307 -5.3220412e-07 -2.3602223e-08 7.002616e-06 -8.5756261e-06 -456.78307 0 922951 -456.78307 -456.78307 -4.1252054e-07 -6.3766322e-07 -2.3440585e-07 -3.6549256e-07 -456.78307 0 Loop time of 6.12122 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 = -456.78099889 -456.783068206 -456.783068206 Force two-norm initial, final = 1.02957 6.35181e-10 Force max component initial, final = 0.717973 5.21214e-10 Final line search alpha, max atom move = 1 5.21214e-10 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0059 | 5.0059 | 5.0059 | 0.0 | 81.78 Neigh | 0.37803 | 0.37803 | 0.37803 | 0.0 | 6.18 Comm | 0.22413 | 0.22413 | 0.22413 | 0.0 | 3.66 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.02 Other | | 0.5117 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922951 -456.64047 -456.64047 286.45911 197.24568 -701.05741 1363.1891 -456.64047 0 923000 -456.64486 -456.64486 -23.514469 9.3951186 -78.696175 -1.24235 -456.64486 0 923100 -456.645 -456.645 -2.8327694 -4.6111239 0.56661341 -4.4537978 -456.645 0 923200 -456.645 -456.645 -0.30787651 2.2543605 -0.92585231 -2.2521378 -456.645 0 923300 -456.645 -456.645 -0.11984128 -0.13400483 -0.13389096 -0.091628059 -456.645 0 923400 -456.645 -456.645 -0.00082876987 -0.00087189927 -0.00067381868 -0.00094059165 -456.645 0 923500 -456.645 -456.645 -1.381007e-07 6.3961575e-07 -1.2170597e-06 1.6314184e-07 -456.645 0 923520 -456.645 -456.645 -1.5602889e-05 -6.7158743e-06 -2.9982988e-05 -1.0109805e-05 -456.645 0 Loop time of 5.54237 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 = -456.640467486 -456.645003724 -456.645003724 Force two-norm initial, final = 1.32046 2.65338e-08 Force max component initial, final = 1.11434 2.45195e-08 Final line search alpha, max atom move = 1 2.45195e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4746 | 4.4746 | 4.4746 | 0.0 | 80.74 Neigh | 0.27126 | 0.27126 | 0.27126 | 0.0 | 4.89 Comm | 0.23212 | 0.23212 | 0.23212 | 0.0 | 4.19 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.02 Other | | 0.563 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4794 ave 4794 max 4794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923520 -456.46099 -456.46099 374.93377 -37.570993 -607.30129 1769.6736 -456.46099 0 923600 -456.46866 -456.46866 -15.378332 -24.379943 -15.2554 -6.4996514 -456.46866 0 923700 -456.46882 -456.46882 7.5920694 10.806521 0.097905512 11.871782 -456.46882 0 923800 -456.46883 -456.46883 -2.4384985 -3.9752865 -1.0804319 -2.2597772 -456.46883 0 923900 -456.46883 -456.46883 0.78552395 1.9193891 1.3505186 -0.9133358 -456.46883 0 924000 -456.46883 -456.46883 0.069065986 0.21193667 -0.05262411 0.047885401 -456.46883 0 924077 -456.46883 -456.46883 -0.00070911587 -0.0005656274 -0.0018327934 0.00027107321 -456.46883 0 Loop time of 5.72142 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 = -456.460987263 -456.468827737 -456.468827737 Force two-norm initial, final = 1.60706 3.15092e-06 Force max component initial, final = 1.44686 1.49914e-06 Final line search alpha, max atom move = 1 1.49914e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5825 | 4.5825 | 4.5825 | 0.0 | 80.09 Neigh | 0.37756 | 0.37756 | 0.37756 | 0.0 | 6.60 Comm | 0.19439 | 0.19439 | 0.19439 | 0.0 | 3.40 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.00 Modify | 0.0011055 | 0.0011055 | 0.0011055 | 0.0 | 0.02 Other | | 0.5657 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 93 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924077 -456.25651 -456.25651 468.66232 -222.61044 -448.29376 2076.8912 -456.25651 0 924100 -456.26487 -456.26487 154.46039 165.01284 188.11645 110.25189 -456.26487 0 924200 -456.26663 -456.26663 9.2229173 -30.183673 -14.675279 72.527704 -456.26663 0 924300 -456.26664 -456.26664 2.8597353 4.1858376 4.833252 -0.43988382 -456.26664 0 924400 -456.26665 -456.26665 4.3945747 -1.5012884 4.8016146 9.883398 -456.26665 0 924500 -456.26665 -456.26665 0.066277252 0.12039345 0.11077154 -0.032333232 -456.26665 0 924600 -456.26665 -456.26665 -0.0016368356 -0.0016122433 -0.0039609227 0.00066265906 -456.26665 0 924700 -456.26665 -456.26665 2.441857e-06 1.8501829e-06 3.5519497e-06 1.9234384e-06 -456.26665 0 924800 -456.26665 -456.26665 2.8203738e-08 1.0924425e-07 -1.1044602e-07 8.5812987e-08 -456.26665 0 924880 -456.26665 -456.26665 1.052982e-08 1.3080013e-09 1.8219128e-08 1.2062332e-08 -456.26665 0 Loop time of 8.09495 on 1 procs for 803 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.256511987 -456.266646306 -456.266646306 Force two-norm initial, final = 1.83835 1.99632e-11 Force max component initial, final = 1.69851 1.49061e-11 Final line search alpha, max atom move = 1 1.49061e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6973 | 6.6973 | 6.6973 | 0.0 | 82.73 Neigh | 0.59458 | 0.59458 | 0.59458 | 0.0 | 7.35 Comm | 0.28521 | 0.28521 | 0.28521 | 0.0 | 3.52 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.017968 | 0.017968 | 0.017968 | 0.0 | 0.22 Other | | 0.4995 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924880 -456.04126 -456.04126 561.83417 -285.09517 -358.18043 2328.7781 -456.04126 0 924900 -456.05155 -456.05155 -9.3931993 196.60831 -19.512215 -205.2757 -456.05155 0 925000 -456.05291 -456.05291 -36.988896 -38.338588 -28.759405 -43.868695 -456.05291 0 925100 -456.05292 -456.05292 1.41451 3.8843189 1.7373606 -1.3781495 -456.05292 0 925200 -456.05292 -456.05292 -0.23821709 0.68591152 -1.748268 0.34770525 -456.05292 0 925300 -456.05292 -456.05292 -0.097806894 -0.71560521 0.52566577 -0.10348124 -456.05292 0 925400 -456.05292 -456.05292 -0.11419933 -0.38714261 0.27577664 -0.23123203 -456.05292 0 925500 -456.05292 -456.05292 -0.0116062 0.059513345 -0.044155216 -0.050176729 -456.05292 0 925600 -456.05292 -456.05292 0.050767769 0.077317661 0.026652803 0.048332843 -456.05292 0 925700 -456.05292 -456.05292 -0.00027312679 0.00049191715 -0.00014582347 -0.001165474 -456.05292 0 925709 -456.05292 -456.05292 0.00028700024 -0.00038346354 0.0010021792 0.00024228502 -456.05292 0 Loop time of 8.24384 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 = -456.041264667 -456.052918459 -456.052918459 Force two-norm initial, final = 2.03817 9.51769e-07 Force max component initial, final = 1.90521 8.20216e-07 Final line search alpha, max atom move = 1 8.20216e-07 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6825 | 6.6825 | 6.6825 | 0.0 | 81.06 Neigh | 0.50108 | 0.50108 | 0.50108 | 0.0 | 6.08 Comm | 0.30185 | 0.30185 | 0.30185 | 0.0 | 3.66 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.017995 | 0.017995 | 0.017995 | 0.0 | 0.22 Other | | 0.7401 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925709 -455.82554 -455.82554 538.81198 -437.29469 -332.60691 2386.3375 -455.82554 0 925800 -455.83703 -455.83703 15.404286 12.999636 34.849104 -1.6358822 -455.83703 0 925900 -455.83713 -455.83713 -4.6224866 -1.6078916 -2.4442755 -9.8152927 -455.83713 0 926000 -455.83714 -455.83714 0.24972522 2.4518822 -1.961846 0.25913944 -455.83714 0 926100 -455.83714 -455.83714 1.3923799 -0.78229905 3.4590327 1.5004059 -455.83714 0 926200 -455.83714 -455.83714 0.65091901 1.403495 0.26736284 0.28189915 -455.83714 0 926300 -455.83714 -455.83714 0.31500994 0.37584394 0.48146931 0.087716563 -455.83714 0 926400 -455.83714 -455.83714 0.097717151 0.0759944 0.1573533 0.059803757 -455.83714 0 926500 -455.83714 -455.83714 -0.0033839811 -0.0032130669 -0.0035543841 -0.0033844922 -455.83714 0 926600 -455.83714 -455.83714 -4.0984378e-07 -3.1180526e-06 -4.41102e-06 6.2995412e-06 -455.83714 0 926700 -455.83714 -455.83714 -1.0009659e-07 -4.6355607e-08 -1.4092179e-07 -1.1301238e-07 -455.83714 0 926789 -455.83714 -455.83714 5.9194399e-09 5.7388655e-09 4.6409157e-09 7.3785386e-09 -455.83714 0 Loop time of 10.6629 on 1 procs for 1080 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.82553527 -455.837143009 -455.837143009 Force two-norm initial, final = 2.10028 1.06255e-11 Force max component initial, final = 1.95306 6.03773e-12 Final line search alpha, max atom move = 1 6.03773e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0936 | 9.0936 | 9.0936 | 0.0 | 85.28 Neigh | 0.52371 | 0.52371 | 0.52371 | 0.0 | 4.91 Comm | 0.22205 | 0.22205 | 0.22205 | 0.0 | 2.08 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.022616 | 0.022616 | 0.022616 | 0.0 | 0.21 Other | | 0.8005 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 105 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926789 -455.61769 -455.61769 495.3077 -587.88452 -210.07572 2283.8833 -455.61769 0 926800 -455.62624 -455.62624 -181.47952 -388.51937 529.24854 -685.16772 -455.62624 0 926900 -455.62827 -455.62827 -16.797415 -8.6787123 -17.229171 -24.484362 -455.62827 0 927000 -455.62827 -455.62827 0.91503998 1.1570698 -0.91054884 2.498599 -455.62827 0 927100 -455.62828 -455.62828 -0.46235085 -1.6632129 -0.25396312 0.53012349 -455.62828 0 927200 -455.62828 -455.62828 1.6102076 1.9931456 1.4353995 1.4020776 -455.62828 0 927300 -455.62828 -455.62828 0.32834507 -0.15383505 0.68001984 0.45885042 -455.62828 0 927400 -455.62828 -455.62828 -0.95607445 -0.74341179 -1.0401782 -1.0846334 -455.62828 0 927500 -455.62828 -455.62828 0.080830451 -0.40569995 -0.11766534 0.76585664 -455.62828 0 927600 -455.62828 -455.62828 0.0071856161 0.0089080737 -0.074344528 0.086993303 -455.62828 0 927700 -455.62828 -455.62828 0.002502915 0.0001129035 0.006945393 0.00045044863 -455.62828 0 927800 -455.62828 -455.62828 7.9892593e-05 0.00034618154 -1.2880502e-05 -9.3623255e-05 -455.62828 0 927900 -455.62828 -455.62828 2.6028983e-07 -3.3673652e-06 -4.3668836e-06 8.5151183e-06 -455.62828 0 927922 -455.62828 -455.62828 1.9049749e-07 9.2879811e-09 7.8571256e-08 4.8363324e-07 -455.62828 0 Loop time of 10.8657 on 1 procs for 1133 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 = -455.617692266 -455.628275814 -455.628275814 Force two-norm initial, final = 2.03182 4.03095e-10 Force max component initial, final = 1.86989 3.95896e-10 Final line search alpha, max atom move = 1 3.95896e-10 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4449 | 9.4449 | 9.4449 | 0.0 | 86.92 Neigh | 0.22832 | 0.22832 | 0.22832 | 0.0 | 2.10 Comm | 0.26964 | 0.26964 | 0.26964 | 0.0 | 2.48 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.00 Modify | 0.022629 | 0.022629 | 0.022629 | 0.0 | 0.21 Other | | 0.8997 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927922 -455.64505 -455.64505 -3.9102844 12.491302 84.406406 -108.62856 -455.64505 0 928000 -455.6451 -455.6451 2.1590498 -2.7090286 9.8448338 -0.65865568 -455.6451 0 928100 -455.6451 -455.6451 -0.030975857 2.17668 -1.7921761 -0.47743145 -455.6451 0 928200 -455.6451 -455.6451 -1.2329295 -0.79600036 0.11319454 -3.0159828 -455.6451 0 928300 -455.6451 -455.6451 -0.079117687 -0.14209445 0.012157753 -0.10741636 -455.6451 0 928400 -455.6451 -455.6451 -2.8451009e-05 0.00075758647 0.00025960006 -0.0011025396 -455.6451 0 928500 -455.6451 -455.6451 -1.2663368e-07 -1.8206379e-06 1.7585335e-07 1.2648835e-06 -455.6451 0 928538 -455.6451 -455.6451 -1.3731039e-08 -2.1056539e-07 5.9509507e-07 -4.2572279e-07 -455.6451 0 Loop time of 5.85947 on 1 procs for 616 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 = -455.645048785 -455.645103104 -455.645103104 Force two-norm initial, final = 0.122086 6.32589e-10 Force max component initial, final = 0.0889678 4.87375e-10 Final line search alpha, max atom move = 1 4.87375e-10 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9289 | 4.9289 | 4.9289 | 0.0 | 84.12 Neigh | 0.094059 | 0.094059 | 0.094059 | 0.0 | 1.61 Comm | 0.245 | 0.245 | 0.245 | 0.0 | 4.18 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 0.02 Other | | 0.59 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928538 -455.44344 -455.44344 556.22895 -488.01362 -73.179736 2229.8802 -455.44344 0 928600 -455.45314 -455.45314 17.09775 -13.385939 -0.58385428 65.263043 -455.45314 0 928700 -455.45351 -455.45351 -15.658239 -22.073049 -16.727769 -8.1738989 -455.45351 0 928800 -455.45352 -455.45352 -0.45432554 2.6372473 -1.5658535 -2.4343705 -455.45352 0 928900 -455.45352 -455.45352 -0.10150703 -0.061550718 -0.15024727 -0.092723112 -455.45352 0 929000 -455.45352 -455.45352 0.0017813438 0.00098765776 0.0042169061 0.00013946761 -455.45352 0 929100 -455.45352 -455.45352 -5.0121356e-05 1.7003807e-05 3.1365702e-05 -0.00019873358 -455.45352 0 929190 -455.45352 -455.45352 4.0662678e-06 -2.6240033e-06 -1.1128194e-05 2.5951001e-05 -455.45352 0 Loop time of 6.57564 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 = -455.44343706 -455.45351669 -455.45351669 Force two-norm initial, final = 1.95613 2.49431e-08 Force max component initial, final = 1.82628 2.12514e-08 Final line search alpha, max atom move = 1 2.12514e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3799 | 5.3799 | 5.3799 | 0.0 | 81.82 Neigh | 0.56408 | 0.56408 | 0.56408 | 0.0 | 8.58 Comm | 0.18219 | 0.18219 | 0.18219 | 0.0 | 2.77 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0013185 | 0.0013185 | 0.0013185 | 0.0 | 0.02 Other | | 0.4479 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929190 -455.27673 -455.27673 473.31941 -383.58644 -144.99194 1948.5366 -455.27673 0 929200 -455.28275 -455.28275 -50.802385 -77.89663 -88.172412 13.661888 -455.28275 0 929300 -455.28456 -455.28456 8.7216208 8.5371835 0.79602378 16.831655 -455.28456 0 929400 -455.28458 -455.28458 -3.2622659 -5.489098 -0.3149233 -3.9827765 -455.28458 0 929500 -455.28458 -455.28458 0.60410673 -0.070821051 -2.0030421 3.8861833 -455.28458 0 929600 -455.28458 -455.28458 0.011931895 -0.086208139 0.10827968 0.013724148 -455.28458 0 929700 -455.28458 -455.28458 0.043825344 0.009023242 -0.19762562 0.32007841 -455.28458 0 929800 -455.28458 -455.28458 -0.010358949 0.25787914 -0.16550438 -0.12345161 -455.28458 0 929900 -455.28458 -455.28458 -0.00035189164 -0.0009640308 -0.00020355535 0.00011191124 -455.28458 0 930000 -455.28458 -455.28458 0.00014749945 7.5828875e-05 7.0480433e-05 0.00029618904 -455.28458 0 930100 -455.28458 -455.28458 -1.8046369e-08 1.8881901e-09 -3.2083431e-09 -5.2818953e-08 -455.28458 0 930176 -455.28458 -455.28458 -1.3496132e-08 2.2908317e-10 -2.867417e-08 -1.204331e-08 -455.28458 0 Loop time of 9.55279 on 1 procs for 986 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.27672752 -455.284583417 -455.284583417 Force two-norm initial, final = 1.7091 2.58655e-11 Force max component initial, final = 1.59658 2.35026e-11 Final line search alpha, max atom move = 1 2.35026e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0509 | 8.0509 | 8.0509 | 0.0 | 84.28 Neigh | 0.30178 | 0.30178 | 0.30178 | 0.0 | 3.16 Comm | 0.30804 | 0.30804 | 0.30804 | 0.0 | 3.22 Output | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.00 Modify | 0.0019932 | 0.0019932 | 0.0019932 | 0.0 | 0.02 Other | | 0.8897 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930176 -455.13482 -455.13482 416.9762 -525.36751 -56.756884 1833.053 -455.13482 0 930200 -455.14037 -455.14037 -7.5265834 35.28825 36.698376 -94.566377 -455.14037 0 930300 -455.14109 -455.14109 6.7000154 0.34630317 -46.538607 66.29235 -455.14109 0 930400 -455.1411 -455.1411 0.49392686 2.9349113 -0.14634561 -1.3067852 -455.1411 0 930500 -455.1411 -455.1411 0.0056226881 0.028137318 -0.084722257 0.073453003 -455.1411 0 930600 -455.1411 -455.1411 -0.0025609495 -0.0013629905 -0.0098583394 0.0035384815 -455.1411 0 930700 -455.1411 -455.1411 -0.0001293434 0.00032977348 -0.00052058026 -0.00019722344 -455.1411 0 930800 -455.1411 -455.1411 -1.3830288e-07 7.6570909e-07 -1.114284e-06 -6.6333758e-08 -455.1411 0 930892 -455.1411 -455.1411 3.9516577e-08 5.4731219e-08 1.0679158e-08 5.3139355e-08 -455.1411 0 Loop time of 7.13401 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 = -455.134816454 -455.141104594 -455.141104594 Force two-norm initial, final = 1.62312 8.59888e-11 Force max component initial, final = 1.50251 4.48852e-11 Final line search alpha, max atom move = 1 4.48852e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8059 | 5.8059 | 5.8059 | 0.0 | 81.38 Neigh | 0.3634 | 0.3634 | 0.3634 | 0.0 | 5.09 Comm | 0.32448 | 0.32448 | 0.32448 | 0.0 | 4.55 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0013709 | 0.0013709 | 0.0013709 | 0.0 | 0.02 Other | | 0.6385 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930892 -455.02051 -455.02051 324.16515 -434.61594 -31.922236 1439.0336 -455.02051 0 930900 -455.02368 -455.02368 30.029425 372.07704 -160.94664 -121.04212 -455.02368 0 931000 -455.02473 -455.02473 2.7942637 2.8422523 1.4978712 4.0426676 -455.02473 0 931100 -455.02474 -455.02474 -0.043509043 -4.2832578 -9.9320055 14.084736 -455.02474 0 931200 -455.02475 -455.02475 -3.9384454 -0.84886513 -3.7455753 -7.2208958 -455.02475 0 931300 -455.02475 -455.02475 -1.9999387 -3.8567435 -1.0114115 -1.1316611 -455.02475 0 931400 -455.02475 -455.02475 0.072296098 0.099689525 0.038259326 0.078939442 -455.02475 0 931500 -455.02475 -455.02475 -0.014131608 -0.0075428183 -0.029654091 -0.0051979162 -455.02475 0 931600 -455.02475 -455.02475 0.00019166531 0.017826146 -0.017907988 0.0006568376 -455.02475 0 931700 -455.02475 -455.02475 -1.6425403e-08 -8.7442937e-06 7.9163673e-06 7.7865017e-07 -455.02475 0 931797 -455.02475 -455.02475 2.1827865e-08 7.3913243e-09 8.6619963e-09 4.9430273e-08 -455.02475 0 Loop time of 8.85184 on 1 procs for 905 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.020511703 -455.024746763 -455.024746763 Force two-norm initial, final = 1.28314 5.37473e-11 Force max component initial, final = 1.17996 4.05283e-11 Final line search alpha, max atom move = 1 4.05283e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.584 | 7.584 | 7.584 | 0.0 | 85.68 Neigh | 0.34903 | 0.34903 | 0.34903 | 0.0 | 3.94 Comm | 0.3048 | 0.3048 | 0.3048 | 0.0 | 3.44 Output | 0.02078 | 0.02078 | 0.02078 | 0.0 | 0.23 Modify | 0.022149 | 0.022149 | 0.022149 | 0.0 | 0.25 Other | | 0.5711 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24975 Ave neighs/atom = 215.302 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931797 -454.93363 -454.93363 198.57341 -372.17553 -66.511045 1034.4068 -454.93363 0 931800 -454.93444 -454.93444 -264.28991 127.85137 -1361.9139 441.19285 -454.93444 0 931900 -454.9357 -454.9357 -8.58003 3.7486434 -16.996412 -12.492321 -454.9357 0 932000 -454.93571 -454.93571 -5.1658051 -5.7732528 -7.2547222 -2.4694402 -454.93571 0 932100 -454.93571 -454.93571 1.6587747 2.2101761 1.8468756 0.9192724 -454.93571 0 932200 -454.93571 -454.93571 0.2050616 0.37114847 0.053822549 0.19021377 -454.93571 0 932300 -454.93571 -454.93571 -0.016111656 -0.11856406 0.046687634 0.023541463 -454.93571 0 932400 -454.93571 -454.93571 -0.014594105 0.027195241 -0.034800068 -0.036177489 -454.93571 0 932500 -454.93571 -454.93571 -0.00041612835 -0.00016641936 -0.00073585265 -0.00034611303 -454.93571 0 932538 -454.93571 -454.93571 -0.0016717169 -0.0016540815 -0.0016712231 -0.0016898461 -454.93571 0 Loop time of 7.23465 on 1 procs for 741 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 = -454.933634466 -454.935706706 -454.935706706 Force two-norm initial, final = 0.941609 2.38126e-06 Force max component initial, final = 0.848411 1.38591e-06 Final line search alpha, max atom move = 1 1.38591e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1816 | 6.1816 | 6.1816 | 0.0 | 85.44 Neigh | 0.32292 | 0.32292 | 0.32292 | 0.0 | 4.46 Comm | 0.18088 | 0.18088 | 0.18088 | 0.0 | 2.50 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0014877 | 0.0014877 | 0.0014877 | 0.0 | 0.02 Other | | 0.5475 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932538 -454.87407 -454.87407 135.10414 -253.69493 -45.351647 704.35899 -454.87407 0 932600 -454.87502 -454.87502 -29.787903 -18.296621 -36.408843 -34.658246 -454.87502 0 932700 -454.87504 -454.87504 1.0433425 0.762159 2.3092774 0.058591087 -454.87504 0 932800 -454.87504 -454.87504 1.3942408 0.41607271 3.4257186 0.34093098 -454.87504 0 932900 -454.87504 -454.87504 -0.18738628 -0.30756821 -0.17033452 -0.0842561 -454.87504 0 933000 -454.87504 -454.87504 -0.28153748 -0.46477883 -0.062584113 -0.31724949 -454.87504 0 933100 -454.87504 -454.87504 -0.19847168 -0.13112951 -0.2684973 -0.19578824 -454.87504 0 933200 -454.87504 -454.87504 -0.014443716 0.0023817904 -0.055085639 0.0093727011 -454.87504 0 933201 -454.87504 -454.87504 0.040647273 0.048816972 0.016404321 0.056720526 -454.87504 0 Loop time of 6.47324 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 = -454.874070827 -454.875039092 -454.875039092 Force two-norm initial, final = 0.641347 6.42945e-05 Force max component initial, final = 0.5778 4.65271e-05 Final line search alpha, max atom move = 1 4.65271e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0794 | 5.0794 | 5.0794 | 0.0 | 78.47 Neigh | 0.27465 | 0.27465 | 0.27465 | 0.0 | 4.24 Comm | 0.27008 | 0.27008 | 0.27008 | 0.0 | 4.17 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.02 Other | | 0.8476 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24961 ave 24961 max 24961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24961 Ave neighs/atom = 215.181 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933201 -454.84329 -454.84329 69.906118 -127.78669 -27.006663 364.5117 -454.84329 0 933300 -454.84356 -454.84356 3.7729624 5.2557024 6.8114664 -0.74828151 -454.84356 0 933400 -454.84356 -454.84356 2.7623429 1.8704352 4.5612737 1.8553198 -454.84356 0 933500 -454.84356 -454.84356 0.17710025 -0.074868385 0.40493503 0.20123412 -454.84356 0 933600 -454.84356 -454.84356 -0.0013326614 -0.0028815562 0.00020035137 -0.0013167794 -454.84356 0 933610 -454.84356 -454.84356 0.00041363642 0.003842362 -0.0035336086 0.00093215578 -454.84356 0 Loop time of 3.98565 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 = -454.843292227 -454.84356434 -454.84356434 Force two-norm initial, final = 0.331757 4.54251e-06 Force max component initial, final = 0.299049 3.15258e-06 Final line search alpha, max atom move = 1 3.15258e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2264 | 3.2264 | 3.2264 | 0.0 | 80.95 Neigh | 0.12259 | 0.12259 | 0.12259 | 0.0 | 3.08 Comm | 0.1578 | 0.1578 | 0.1578 | 0.0 | 3.96 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.02 Other | | 0.4779 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24961 ave 24961 max 24961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24961 Ave neighs/atom = 215.181 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933610 -454.84165 -454.84165 4.2298214 0.7872563 -10.202812 22.10502 -454.84165 0 933700 -454.84166 -454.84166 -1.2170271 -0.60130499 -0.20456689 -2.8452096 -454.84166 0 933800 -454.84166 -454.84166 0.19287019 2.1831686 -1.1947782 -0.40977986 -454.84166 0 933900 -454.84166 -454.84166 -0.062538605 -0.11363312 0.019838597 -0.093821288 -454.84166 0 934000 -454.84166 -454.84166 -0.0042763353 -0.032524149 0.012301705 0.0073934377 -454.84166 0 934100 -454.84166 -454.84166 -0.0021768776 -0.0021984278 -0.0012009277 -0.0031312772 -454.84166 0 934200 -454.84166 -454.84166 -6.037804e-06 -1.266099e-05 2.4244962e-06 -7.8769187e-06 -454.84166 0 934300 -454.84166 -454.84166 -1.5223383e-07 -1.9545683e-07 -5.1713209e-08 -2.0953147e-07 -454.84166 0 934400 -454.84166 -454.84166 -6.4051319e-08 -6.2587413e-08 -8.8051667e-08 -4.1514876e-08 -454.84166 0 934463 -454.84166 -454.84166 3.8684237e-09 1.9785443e-09 5.5550694e-09 4.0716575e-09 -454.84166 0 Loop time of 7.99207 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.841646798 -454.841664714 -454.841664714 Force two-norm initial, final = 0.0316706 7.07216e-12 Force max component initial, final = 0.0181362 4.55771e-12 Final line search alpha, max atom move = 1 4.55771e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9529 | 6.9529 | 6.9529 | 0.0 | 87.00 Neigh | 0.024933 | 0.024933 | 0.024933 | 0.0 | 0.31 Comm | 0.26074 | 0.26074 | 0.26074 | 0.0 | 3.26 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.022105 | 0.022105 | 0.022105 | 0.0 | 0.28 Other | | 0.7311 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934463 -454.86914 -454.86914 -60.603924 127.99503 6.3701601 -316.17696 -454.86914 0 934500 -454.86933 -454.86933 -7.9299181 -6.572035 -32.617328 15.399609 -454.86933 0 934600 -454.86935 -454.86935 -1.2169449 -9.1313305 3.8284539 1.6520419 -454.86935 0 934700 -454.86935 -454.86935 1.7777592 0.52875483 1.1743069 3.6302159 -454.86935 0 934800 -454.86935 -454.86935 -0.19680131 0.86848097 -1.7638768 0.30499187 -454.86935 0 934895 -454.86935 -454.86935 0.058272707 0.12921785 0.093224182 -0.047623911 -454.86935 0 Loop time of 4.35035 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 = -454.869137179 -454.869349742 -454.869349742 Force two-norm initial, final = 0.292102 0.000150266 Force max component initial, final = 0.25941 0.000106009 Final line search alpha, max atom move = 1 0.000106009 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4436 | 3.4436 | 3.4436 | 0.0 | 79.16 Neigh | 0.28519 | 0.28519 | 0.28519 | 0.0 | 6.56 Comm | 0.16457 | 0.16457 | 0.16457 | 0.0 | 3.78 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.02 Other | | 0.456 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934895 -454.92542 -454.92542 -123.43642 249.95034 23.998876 -644.25849 -454.92542 0 934900 -454.92599 -454.92599 -35.782121 87.212156 -116.01195 -78.546564 -454.92599 0 935000 -454.92625 -454.92625 -2.8688338 63.765515 -48.05402 -24.317997 -454.92625 0 935100 -454.92626 -454.92626 1.015864 1.6478962 3.9752152 -2.5755196 -454.92626 0 935200 -454.92626 -454.92626 0.38223168 -0.62778632 -0.54534365 2.319825 -454.92626 0 935300 -454.92626 -454.92626 0.24004348 0.51615638 0.48222135 -0.27824728 -454.92626 0 935400 -454.92626 -454.92626 0.069035544 0.054733968 0.026067377 0.12630529 -454.92626 0 935500 -454.92626 -454.92626 0.0034071265 0.021032538 -0.0031939077 -0.007617251 -454.92626 0 935600 -454.92626 -454.92626 -0.00011000908 -3.066097e-05 -0.00032311885 2.3752583e-05 -454.92626 0 935700 -454.92626 -454.92626 -1.6167553e-05 -1.8165495e-05 -1.3792592e-05 -1.6544573e-05 -454.92626 0 935800 -454.92626 -454.92626 -1.0161596e-08 -4.7208002e-10 -8.5905698e-09 -2.1422138e-08 -454.92626 0 935900 -454.92626 -454.92626 1.1800829e-08 2.2382906e-08 -5.991554e-09 1.9011136e-08 -454.92626 0 935991 -454.92626 -454.92626 1.9839334e-09 2.2617599e-09 2.0094581e-09 1.6805821e-09 -454.92626 0 Loop time of 10.5165 on 1 procs for 1096 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.92542033 -454.926259543 -454.926259543 Force two-norm initial, final = 0.590845 4.08123e-12 Force max component initial, final = 0.528561 1.85527e-12 Final line search alpha, max atom move = 1 1.85527e-12 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7254 | 8.7254 | 8.7254 | 0.0 | 82.97 Neigh | 0.33584 | 0.33584 | 0.33584 | 0.0 | 3.19 Comm | 0.39872 | 0.39872 | 0.39872 | 0.0 | 3.79 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.0021634 | 0.0021634 | 0.0021634 | 0.0 | 0.02 Other | | 1.054 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935991 -455.00975 -455.00975 -183.24924 362.22607 43.654708 -955.62849 -455.00975 0 936000 -455.01107 -455.01107 -200.14459 -26.260918 -369.20974 -204.9631 -455.01107 0 936100 -455.01159 -455.01159 14.941623 31.408706 -15.496743 28.912905 -455.01159 0 936200 -455.01161 -455.01161 -2.2888459 -8.4220182 -3.19303 4.7485106 -455.01161 0 936300 -455.01161 -455.01161 -0.36591682 -1.0475002 0.77503707 -0.82528738 -455.01161 0 936400 -455.01161 -455.01161 -0.00071812277 0.0066871906 0.0073730416 -0.016214601 -455.01161 0 936500 -455.01161 -455.01161 2.6696062e-05 1.4033854e-05 3.1948747e-05 3.4105584e-05 -455.01161 0 936557 -455.01161 -455.01161 4.6436237e-06 9.7696793e-07 1.3652666e-06 1.1588637e-05 -455.01161 0 Loop time of 5.72452 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 = -455.009750097 -455.011606141 -455.011606141 Force two-norm initial, final = 0.874028 1.10406e-08 Force max component initial, final = 0.783934 9.5071e-09 Final line search alpha, max atom move = 1 9.5071e-09 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6319 | 4.6319 | 4.6319 | 0.0 | 80.91 Neigh | 0.43978 | 0.43978 | 0.43978 | 0.0 | 7.68 Comm | 0.19833 | 0.19833 | 0.19833 | 0.0 | 3.46 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.02163 | 0.02163 | 0.02163 | 0.0 | 0.38 Other | | 0.4327 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24949 ave 24949 max 24949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24949 Ave neighs/atom = 215.078 Neighbor list builds = 88 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936557 -455.12207 -455.12207 -368.59089 354.16234 60.821212 -1520.7562 -455.12207 0 936600 -455.12586 -455.12586 -129.83791 -192.22337 -84.808296 -112.48205 -455.12586 0 936700 -455.12628 -455.12628 -0.93596367 -0.14934521 18.852499 -21.511045 -455.12628 0 936800 -455.12632 -455.12632 -36.313426 -42.39975 -19.044714 -47.495814 -455.12632 0 936900 -455.12633 -455.12633 -0.35300115 0.92226401 -2.8632646 0.8819971 -455.12633 0 937000 -455.12633 -455.12633 -0.53515266 -1.8692103 -0.2257442 0.48949649 -455.12633 0 937100 -455.12633 -455.12633 0.20482896 0.12126476 0.61802486 -0.12480275 -455.12633 0 937200 -455.12633 -455.12633 0.096197471 0.087529941 -0.10741969 0.30848216 -455.12633 0 937236 -455.12633 -455.12633 0.016738998 0.019060484 0.042396779 -0.01124027 -455.12633 0 Loop time of 7.25904 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 = -455.12207239 -455.126329339 -455.126329339 Force two-norm initial, final = 1.32476 7.86889e-05 Force max component initial, final = 1.24734 3.47638e-05 Final line search alpha, max atom move = 1 3.47638e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3872 | 5.3872 | 5.3872 | 0.0 | 74.21 Neigh | 0.74641 | 0.74641 | 0.74641 | 0.0 | 10.28 Comm | 0.34826 | 0.34826 | 0.34826 | 0.0 | 4.80 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.0013764 | 0.0013764 | 0.0013764 | 0.0 | 0.02 Other | | 0.7755 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24978 ave 24978 max 24978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24978 Ave neighs/atom = 215.328 Neighbor list builds = 171 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937236 -455.26521 -455.26521 -432.22058 426.58937 88.351472 -1811.6026 -455.26521 0 937300 -455.27094 -455.27094 2.204398 -28.605569 1.9112369 33.307526 -455.27094 0 937400 -455.27116 -455.27116 -0.60937561 20.021442 -15.830628 -6.0189401 -455.27116 0 937500 -455.27116 -455.27116 0.74038645 -7.6564052 4.2291145 5.6484501 -455.27116 0 937600 -455.27116 -455.27116 -0.014374704 0.20277019 0.40903693 -0.65493123 -455.27116 0 937700 -455.27116 -455.27116 0.0046364484 0.0071475469 0.011049444 -0.0042876453 -455.27116 0 937800 -455.27116 -455.27116 2.0303365e-05 2.8528404e-05 5.1788663e-06 2.7202825e-05 -455.27116 0 937890 -455.27116 -455.27116 5.5278156e-07 7.5528877e-06 1.9270552e-06 -7.8215982e-06 -455.27116 0 Loop time of 6.51576 on 1 procs for 654 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 = -455.265206911 -455.271163532 -455.271163532 Force two-norm initial, final = 1.58086 9.11157e-09 Force max component initial, final = 1.4854 6.4137e-09 Final line search alpha, max atom move = 1 6.4137e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0172 | 5.0172 | 5.0172 | 0.0 | 77.00 Neigh | 0.4154 | 0.4154 | 0.4154 | 0.0 | 6.38 Comm | 0.34836 | 0.34836 | 0.34836 | 0.0 | 5.35 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.00 Modify | 0.021737 | 0.021737 | 0.021737 | 0.0 | 0.33 Other | | 0.7129 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24974 ave 24974 max 24974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24974 Ave neighs/atom = 215.293 Neighbor list builds = 79 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937890 -455.43596 -455.43596 -457.61993 336.34635 118.3758 -1827.5819 -455.43596 0 937900 -455.4411 -455.4411 -133.82705 398.36136 -798.99619 -0.84632164 -455.4411 0 938000 -455.4428 -455.4428 -18.276376 -30.055533 -28.838956 4.0653616 -455.4428 0 938100 -455.44289 -455.44289 3.9004952 3.758502 3.8497289 4.0932547 -455.44289 0 938200 -455.4429 -455.4429 -1.1659052 -2.9209528 -0.8964454 0.31968262 -455.4429 0 938300 -455.4429 -455.4429 -0.041597152 0.2540552 -0.63682324 0.25797659 -455.4429 0 938392 -455.4429 -455.4429 -0.0049032478 -0.00062979172 -0.0039054893 -0.010174462 -455.4429 0 Loop time of 5.27119 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 = -455.435955754 -455.442895988 -455.442895988 Force two-norm initial, final = 1.59579 1.07765e-05 Force max component initial, final = 1.49794 8.33991e-06 Final line search alpha, max atom move = 1 8.33991e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9301 | 3.9301 | 3.9301 | 0.0 | 74.56 Neigh | 0.50012 | 0.50012 | 0.50012 | 0.0 | 9.49 Comm | 0.40839 | 0.40839 | 0.40839 | 0.0 | 7.75 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.021442 | 0.021442 | 0.021442 | 0.0 | 0.41 Other | | 0.411 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24982 ave 24982 max 24982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24982 Ave neighs/atom = 215.362 Neighbor list builds = 100 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938392 -455.62828 -455.62828 -438.21045 500.83147 166.38127 -1981.8441 -455.62828 0 938400 -455.63397 -455.63397 -27.224565 -212.36436 319.39766 -188.70699 -455.63397 0 938500 -455.63659 -455.63659 19.042813 57.661415 -9.8854535 9.3524765 -455.63659 0 938600 -455.63668 -455.63668 0.89540794 1.7738813 0.9824682 -0.07012568 -455.63668 0 938700 -455.63669 -455.63669 2.1611706 4.4394749 1.2196467 0.82439042 -455.63669 0 938800 -455.63669 -455.63669 -0.14348087 -1.5682513 -0.25626048 1.3940691 -455.63669 0 938900 -455.63669 -455.63669 -0.14732784 0.03899917 -0.21820256 -0.26278012 -455.63669 0 939000 -455.63669 -455.63669 0.07386847 0.10665792 0.12404303 -0.0090955308 -455.63669 0 939100 -455.63669 -455.63669 0.0020437951 0.0039190637 0.00047922103 0.0017331006 -455.63669 0 939200 -455.63669 -455.63669 -0.014780199 -0.016484055 -0.013677542 -0.014178999 -455.63669 0 939300 -455.63669 -455.63669 0.0023350231 0.014507288 0.0028016104 -0.01030383 -455.63669 0 939400 -455.63669 -455.63669 0.0063165185 -0.0038409737 0.010383695 0.012406834 -455.63669 0 939500 -455.63669 -455.63669 -0.00018676785 0.00079102966 -0.0010176056 -0.00033372767 -455.63669 0 939600 -455.63669 -455.63669 7.0315244e-07 6.8940547e-07 1.0644829e-06 3.5556896e-07 -455.63669 0 939652 -455.63669 -455.63669 -3.8735484e-08 -4.0105952e-08 -3.1304467e-08 -4.4796031e-08 -455.63669 0 Loop time of 12.4577 on 1 procs for 1260 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.628275699 -455.636686907 -455.636686907 Force two-norm initial, final = 1.75628 6.20135e-11 Force max component initial, final = 1.62383 3.67082e-11 Final line search alpha, max atom move = 1 3.67082e-11 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8859 | 9.8859 | 9.8859 | 0.0 | 79.36 Neigh | 0.59371 | 0.59371 | 0.59371 | 0.0 | 4.77 Comm | 0.45586 | 0.45586 | 0.45586 | 0.0 | 3.66 Output | 0.020991 | 0.020991 | 0.020991 | 0.0 | 0.17 Modify | 0.022894 | 0.022894 | 0.022894 | 0.0 | 0.18 Other | | 1.478 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 120 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939652 -455.83599 -455.83599 -464.84651 532.06111 164.43033 -2091.031 -455.83599 0 939700 -455.84526 -455.84526 27.461165 26.942901 20.57507 34.865523 -455.84526 0 939800 -455.84564 -455.84564 -0.76318701 4.1316806 -5.5578792 -0.8633624 -455.84564 0 939900 -455.84564 -455.84564 2.6734548 0.95119968 5.1946469 1.8745177 -455.84564 0 940000 -455.84564 -455.84564 -1.8477455 -2.3528195 -0.36769354 -2.8227235 -455.84564 0 940100 -455.84564 -455.84564 -0.19315559 0.3853311 -0.40026416 -0.5645337 -455.84564 0 940169 -455.84564 -455.84564 0.014987455 0.060052096 -0.039111983 0.024022251 -455.84564 0 Loop time of 5.20962 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 = -455.835985177 -455.845644365 -455.845644365 Force two-norm initial, final = 1.85427 6.19615e-05 Force max component initial, final = 1.7127 4.91593e-05 Final line search alpha, max atom move = 1 4.91593e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2 | 4.2 | 4.2 | 0.0 | 80.62 Neigh | 0.35498 | 0.35498 | 0.35498 | 0.0 | 6.81 Comm | 0.15324 | 0.15324 | 0.15324 | 0.0 | 2.94 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.021387 | 0.021387 | 0.021387 | 0.0 | 0.41 Other | | 0.4798 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25010 ave 25010 max 25010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25010 Ave neighs/atom = 215.603 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940169 -456.05089 -456.05089 -440.99905 505.70219 279.53649 -2108.2358 -456.05089 0 940200 -456.06028 -456.06028 -31.515357 -29.243275 -75.602369 10.299572 -456.06028 0 940300 -456.06101 -456.06101 -8.2704341 -19.811014 1.3746531 -6.3749414 -456.06101 0 940400 -456.06103 -456.06103 -6.7994585 -3.8663829 -13.582963 -2.9490301 -456.06103 0 940500 -456.06103 -456.06103 -2.4050862 1.0373044 -3.6259817 -4.6265814 -456.06103 0 940600 -456.06103 -456.06103 0.29955972 -0.18735459 0.90394023 0.18209351 -456.06103 0 940700 -456.06103 -456.06103 -0.29043315 -0.77139058 0.1995728 -0.29948165 -456.06103 0 940800 -456.06103 -456.06103 -0.054917197 -0.00106209 0.10384847 -0.26753797 -456.06103 0 940900 -456.06103 -456.06103 -0.01241472 -0.25554179 0.27027282 -0.051975195 -456.06103 0 941000 -456.06103 -456.06103 -6.2946754e-06 -6.9981015e-05 9.6583235e-05 -4.5486246e-05 -456.06103 0 941100 -456.06103 -456.06103 2.5918677e-07 3.100822e-06 6.4535382e-07 -2.9686155e-06 -456.06103 0 941145 -456.06103 -456.06103 3.8061076e-08 6.0489262e-08 -5.7477935e-09 5.9441758e-08 -456.06103 0 Loop time of 9.73552 on 1 procs for 976 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.050891229 -456.061032048 -456.061032048 Force two-norm initial, final = 1.87426 1.45208e-10 Force max component initial, final = 1.72621 4.95013e-11 Final line search alpha, max atom move = 1 4.95013e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0995 | 8.0995 | 8.0995 | 0.0 | 83.20 Neigh | 0.51535 | 0.51535 | 0.51535 | 0.0 | 5.29 Comm | 0.30957 | 0.30957 | 0.30957 | 0.0 | 3.18 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.00 Modify | 0.018219 | 0.018219 | 0.018219 | 0.0 | 0.19 Other | | 0.7925 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941145 -456.26292 -456.26292 -428.13028 403.24585 355.43319 -2043.0699 -456.26292 0 941200 -456.27218 -456.27218 120.62133 155.5152 69.088605 137.2602 -456.27218 0 941300 -456.27275 -456.27275 -18.499058 -4.1061876 -31.283423 -20.107562 -456.27275 0 941400 -456.27275 -456.27275 -0.16933033 4.7927477 -3.3088431 -1.9918956 -456.27275 0 941500 -456.27275 -456.27275 1.1945219 1.9025615 0.15955724 1.5214469 -456.27275 0 941600 -456.27275 -456.27275 0.017703233 -0.045511635 0.15947579 -0.060854453 -456.27275 0 941700 -456.27275 -456.27275 0.00032822834 -3.8461065e-05 1.604593e-05 0.0010071002 -456.27275 0 941800 -456.27275 -456.27275 0.00061770637 0.0016704899 0.00014233816 4.0291075e-05 -456.27275 0 941900 -456.27275 -456.27275 -1.2618791e-07 -2.3399562e-06 6.8859361e-07 1.2727989e-06 -456.27275 0 941946 -456.27275 -456.27275 -3.9196041e-08 -6.2257886e-10 -3.7608119e-08 -7.9357424e-08 -456.27275 0 Loop time of 8.28365 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 = -456.262918758 -456.27275283 -456.27275283 Force two-norm initial, final = 1.8133 7.29551e-11 Force max component initial, final = 1.67232 6.49719e-11 Final line search alpha, max atom move = 1 6.49719e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5646 | 6.5646 | 6.5646 | 0.0 | 79.25 Neigh | 0.84814 | 0.84814 | 0.84814 | 0.0 | 10.24 Comm | 0.2508 | 0.2508 | 0.2508 | 0.0 | 3.03 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0015965 | 0.0015965 | 0.0015965 | 0.0 | 0.02 Other | | 0.6182 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 148 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941946 -456.46113 -456.46113 -425.86861 229.2795 381.0007 -1887.886 -456.46113 0 942000 -456.46919 -456.46919 -143.50609 -144.91643 -225.36373 -60.238096 -456.46919 0 942100 -456.46975 -456.46975 -10.79783 4.6059192 -3.732694 -33.266715 -456.46975 0 942200 -456.46978 -456.46978 -5.3187942 -2.1205616 -5.6108886 -8.2249324 -456.46978 0 942300 -456.46978 -456.46978 0.10524712 0.078323186 -0.24195318 0.47937137 -456.46978 0 942400 -456.46978 -456.46978 0.41305797 0.1845963 0.4637677 0.59080991 -456.46978 0 942500 -456.46978 -456.46978 -0.1663469 0.083829102 -0.30873211 -0.2741377 -456.46978 0 942600 -456.46978 -456.46978 0.1567924 0.31672171 0.035246976 0.1184085 -456.46978 0 942700 -456.46978 -456.46978 0.013543038 -0.017090387 0.036126122 0.021593378 -456.46978 0 942723 -456.46978 -456.46978 -0.0023506072 -0.019849762 0.01461765 -0.0018197087 -456.46978 0 Loop time of 8.56754 on 1 procs for 777 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 = -456.461125981 -456.469779638 -456.469779638 Force two-norm initial, final = 1.6673 2.05624e-05 Force max component initial, final = 1.54484 1.62358e-05 Final line search alpha, max atom move = 1 1.62358e-05 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5784 | 6.5784 | 6.5784 | 0.0 | 76.78 Neigh | 1.1079 | 1.1079 | 1.1079 | 0.0 | 12.93 Comm | 0.36225 | 0.36225 | 0.36225 | 0.0 | 4.23 Output | 0.020746 | 0.020746 | 0.020746 | 0.0 | 0.24 Modify | 0.0015452 | 0.0015452 | 0.0015452 | 0.0 | 0.02 Other | | 0.4968 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4786 ave 4786 max 4786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 246 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942723 -456.63436 -456.63436 -372.16477 39.383653 467.98044 -1623.8584 -456.63436 0 942800 -456.64086 -456.64086 11.998759 74.698195 -52.661225 13.959307 -456.64086 0 942900 -456.64096 -456.64096 -0.93152688 -2.478572 1.080221 -1.3962297 -456.64096 0 943000 -456.64096 -456.64096 3.0233945 4.3023323 3.2491917 1.5186596 -456.64096 0 943100 -456.64096 -456.64096 0.25864078 0.27667858 0.28212362 0.21712015 -456.64096 0 943200 -456.64096 -456.64096 -0.0084794887 0.0013670523 7.4064315e-06 -0.026812925 -456.64096 0 943277 -456.64096 -456.64096 0.0033586787 0.0053432813 -0.0031826837 0.0079154384 -456.64096 0 Loop time of 5.58632 on 1 procs for 554 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 = -456.634357508 -456.640958468 -456.640958468 Force two-norm initial, final = 1.45286 8.26588e-06 Force max component initial, final = 1.32842 6.47667e-06 Final line search alpha, max atom move = 1 6.47667e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2451 | 4.2451 | 4.2451 | 0.0 | 75.99 Neigh | 0.44381 | 0.44381 | 0.44381 | 0.0 | 7.94 Comm | 0.22954 | 0.22954 | 0.22954 | 0.0 | 4.11 Output | 0.020664 | 0.020664 | 0.020664 | 0.0 | 0.37 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.02 Other | | 0.6461 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943277 -456.77198 -456.77198 -173.7067 16.175635 643.64549 -1180.9412 -456.77198 0 943300 -456.77526 -456.77526 -73.759978 -20.28788 -121.5777 -79.414354 -456.77526 0 943400 -456.77583 -456.77583 -14.157462 5.0238305 -23.763966 -23.732249 -456.77583 0 943500 -456.77584 -456.77584 1.0585299 1.2438966 1.4389943 0.49269884 -456.77584 0 943600 -456.77585 -456.77585 -0.47781453 -0.48425605 -0.083303626 -0.86588391 -456.77585 0 943700 -456.77585 -456.77585 -0.0033921294 -0.0012286358 -0.022874711 0.013926958 -456.77585 0 943748 -456.77585 -456.77585 -0.0015501188 -0.0032634535 -0.020617896 0.019230993 -456.77585 0 Loop time of 4.8214 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 = -456.771978495 -456.775845967 -456.775845967 Force two-norm initial, final = 1.15277 2.331e-05 Force max component initial, final = 0.965857 1.68574e-05 Final line search alpha, max atom move = 1 1.68574e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8467 | 3.8467 | 3.8467 | 0.0 | 79.78 Neigh | 0.31492 | 0.31492 | 0.31492 | 0.0 | 6.53 Comm | 0.11878 | 0.11878 | 0.11878 | 0.0 | 2.46 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.00 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.02 Other | | 0.5399 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943748 -456.86775 -456.86775 -31.406717 -116.13308 728.20627 -706.29334 -456.86775 0 943800 -456.86936 -456.86936 -10.742267 -10.770712 -1.9107689 -19.54532 -456.86936 0 943900 -456.8694 -456.8694 3.6363962 6.2082559 0.043319271 4.6576133 -456.8694 0 944000 -456.8694 -456.8694 0.097035532 0.18059242 0.26406593 -0.15355175 -456.8694 0 944100 -456.8694 -456.8694 -0.033812282 -0.023663848 -0.020035747 -0.057737251 -456.8694 0 944110 -456.8694 -456.8694 0.0010945229 -0.0028655073 0.0046943236 0.0014547524 -456.8694 0 Loop time of 3.64014 on 1 procs for 362 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 = -456.867746476 -456.869397447 -456.869397447 Force two-norm initial, final = 0.866013 1.32702e-05 Force max component initial, final = 0.595513 3.83786e-06 Final line search alpha, max atom move = 1 3.83786e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9273 | 2.9273 | 2.9273 | 0.0 | 80.42 Neigh | 0.22791 | 0.22791 | 0.22791 | 0.0 | 6.26 Comm | 0.099015 | 0.099015 | 0.099015 | 0.0 | 2.72 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.02 Other | | 0.3851 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944110 -456.91844 -456.91844 23.523745 -361.4684 787.59616 -355.55652 -456.91844 0 944200 -456.91896 -456.91896 -8.5445724 0.094461781 -14.808393 -10.919786 -456.91896 0 944300 -456.91897 -456.91897 1.2987171 0.49673889 2.9016771 0.49773529 -456.91897 0 944400 -456.91897 -456.91897 0.69231371 0.14488416 0.72523481 1.2068222 -456.91897 0 944500 -456.91897 -456.91897 -0.14931485 -0.35843242 0.13742675 -0.22693888 -456.91897 0 944554 -456.91897 -456.91897 0.0012282803 0.01133477 0.0055228823 -0.013172811 -456.91897 0 Loop time of 4.52294 on 1 procs for 444 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.918439911 -456.918966408 -456.918966408 Force two-norm initial, final = 0.774881 2.00196e-05 Force max component initial, final = 0.644066 1.07736e-05 Final line search alpha, max atom move = 1 1.07736e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8502 | 3.8502 | 3.8502 | 0.0 | 85.13 Neigh | 0.35292 | 0.35292 | 0.35292 | 0.0 | 7.80 Comm | 0.10895 | 0.10895 | 0.10895 | 0.0 | 2.41 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.02 Other | | 0.2098 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4790 ave 4790 max 4790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944554 -456.92553 -456.92553 -14.739508 -776.29915 787.83917 -55.758543 -456.92553 0 944600 -456.92577 -456.92577 9.8477401 11.419195 7.0199188 11.104107 -456.92577 0 944700 -456.92577 -456.92577 1.316657 0.97531236 4.2468702 -1.2722116 -456.92577 0 944800 -456.92577 -456.92577 -1.2150758 1.3387656 -1.3755922 -3.6084009 -456.92577 0 944900 -456.92577 -456.92577 1.3741156 1.478905 1.710285 0.93315666 -456.92577 0 944984 -456.92577 -456.92577 0.021202075 0.040696585 -0.1093682 0.13227784 -456.92577 0 Loop time of 4.38508 on 1 procs for 430 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 = -456.925526218 -456.925773802 -456.925773802 Force two-norm initial, final = 0.906218 0.00014847 Force max component initial, final = 0.644273 0.000108174 Final line search alpha, max atom move = 1 0.000108174 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.477 | 3.477 | 3.477 | 0.0 | 79.29 Neigh | 0.30576 | 0.30576 | 0.30576 | 0.0 | 6.97 Comm | 0.1651 | 0.1651 | 0.1651 | 0.0 | 3.77 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.02 Other | | 0.4362 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944984 -456.89579 -456.89579 31.433304 -926.90064 757.73467 263.46588 -456.89579 0 945000 -456.89619 -456.89619 19.334814 10.771229 16.707979 30.525233 -456.89619 0 945100 -456.89622 -456.89622 2.2561599 7.8458403 -0.48676679 -0.59059381 -456.89622 0 945200 -456.89622 -456.89622 -0.050022453 -0.050398882 -0.03888042 -0.060788057 -456.89622 0 945239 -456.89622 -456.89622 0.0073944518 -0.011321234 0.041291646 -0.0077870565 -456.89622 0 Loop time of 2.48811 on 1 procs for 255 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.895788783 -456.896218792 -456.896218792 Force two-norm initial, final = 1.00529 4.59946e-05 Force max component initial, final = 0.757987 3.37565e-05 Final line search alpha, max atom move = 1 3.37565e-05 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0441 | 2.0441 | 2.0441 | 0.0 | 82.16 Neigh | 0.19111 | 0.19111 | 0.19111 | 0.0 | 7.68 Comm | 0.075692 | 0.075692 | 0.075692 | 0.0 | 3.04 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.02 Other | | 0.1766 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945239 -456.84197 -456.84197 18.409722 -1015.4776 655.18489 415.52185 -456.84197 0 945300 -456.84269 -456.84269 -12.194954 -12.993475 -1.8873446 -21.704042 -456.84269 0 945400 -456.84271 -456.84271 -1.6806836 -1.7406248 -1.8037579 -1.497668 -456.84271 0 945500 -456.84271 -456.84271 -0.71014952 0.32039531 -1.1120935 -1.3387504 -456.84271 0 945600 -456.84271 -456.84271 1.1603993 0.3081084 2.5532185 0.61987091 -456.84271 0 945700 -456.84271 -456.84271 0.023436475 -0.055749219 0.1121115 0.013947137 -456.84271 0 945800 -456.84271 -456.84271 0.00075383235 0.00030674367 0.00092352257 0.0010312308 -456.84271 0 945900 -456.84271 -456.84271 8.7465594e-05 9.1072267e-06 5.9077741e-05 0.00019421182 -456.84271 0 946000 -456.84271 -456.84271 1.4639546e-06 1.7422607e-06 1.3116246e-06 1.3379784e-06 -456.84271 0 946100 -456.84271 -456.84271 -5.2922587e-09 -2.367377e-08 -5.0935584e-09 1.2890553e-08 -456.84271 0 946195 -456.84271 -456.84271 -8.9493751e-09 -2.5022056e-09 -8.7869778e-09 -1.5558942e-08 -456.84271 0 Loop time of 9.07644 on 1 procs for 956 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 = -456.841968596 -456.842710317 -456.842710317 Force two-norm initial, final = 1.05329 1.48906e-11 Force max component initial, final = 0.830436 1.27223e-11 Final line search alpha, max atom move = 1 1.27223e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6743 | 7.6743 | 7.6743 | 0.0 | 84.55 Neigh | 0.18668 | 0.18668 | 0.18668 | 0.0 | 2.06 Comm | 0.35205 | 0.35205 | 0.35205 | 0.0 | 3.88 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.00 Modify | 0.02224 | 0.02224 | 0.02224 | 0.0 | 0.25 Other | | 0.8409 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946195 -456.7746 -456.7746 80.030746 -927.29173 614.99073 552.39323 -456.7746 0 946200 -456.77537 -456.77537 35.663038 -19.313044 77.782234 48.519923 -456.77537 0 946300 -456.77564 -456.77564 -9.0164836 -12.228839 -2.4373895 -12.383222 -456.77564 0 946400 -456.77564 -456.77564 -1.6393356 0.60501334 -4.0484962 -1.474524 -456.77564 0 946500 -456.77564 -456.77564 -0.15969815 0.10862669 -0.41494134 -0.17277979 -456.77564 0 946600 -456.77564 -456.77564 0.010558517 0.0078950177 0.012384286 0.011396248 -456.77564 0 946700 -456.77564 -456.77564 -7.4656037e-06 -7.7044382e-06 -6.3982884e-06 -8.2940845e-06 -456.77564 0 946800 -456.77564 -456.77564 5.3371148e-09 1.3747917e-07 1.6181108e-07 -2.8327891e-07 -456.77564 0 946900 -456.77564 -456.77564 -6.2920702e-09 -7.421656e-09 -6.4792898e-09 -4.9752647e-09 -456.77564 0 947000 -456.77564 -456.77564 -6.1594627e-09 -6.231237e-09 -8.2125238e-09 -4.0346272e-09 -456.77564 0 947021 -456.77564 -456.77564 -3.438232e-09 2.4693998e-09 -6.9342578e-09 -5.8498382e-09 -456.77564 0 Loop time of 7.96359 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 = -456.774600973 -456.775640122 -456.775640122 Force two-norm initial, final = 1.0298 8.40862e-12 Force max component initial, final = 0.758328 5.6696e-12 Final line search alpha, max atom move = 1 5.6696e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4249 | 6.4249 | 6.4249 | 0.0 | 80.68 Neigh | 0.23152 | 0.23152 | 0.23152 | 0.0 | 2.91 Comm | 0.33018 | 0.33018 | 0.33018 | 0.0 | 4.15 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.022097 | 0.022097 | 0.022097 | 0.0 | 0.28 Other | | 0.9545 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947021 -456.70488 -456.70488 54.67131 -811.15223 401.77062 573.39553 -456.70488 0 947100 -456.70589 -456.70589 0.13824122 -11.949315 4.4203828 7.9436563 -456.70589 0 947200 -456.7059 -456.7059 2.5398532 2.8509962 3.3343481 1.4342153 -456.7059 0 947300 -456.7059 -456.7059 -1.5836923 -1.6726746 -0.72376842 -2.3546338 -456.7059 0 947400 -456.7059 -456.7059 -0.0064312417 -0.086758512 0.32287819 -0.25541341 -456.7059 0 947500 -456.7059 -456.7059 0.06866737 0.1567344 0.11146441 -0.062196704 -456.7059 0 947544 -456.7059 -456.7059 0.0087532817 0.055214444 -0.011812905 -0.017141694 -456.7059 0 Loop time of 5.17993 on 1 procs for 523 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 = -456.704878693 -456.705899825 -456.705899825 Force two-norm initial, final = 0.893149 5.12457e-05 Force max component initial, final = 0.663381 4.51725e-05 Final line search alpha, max atom move = 1 4.51725e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4052 | 4.4052 | 4.4052 | 0.0 | 85.04 Neigh | 0.19946 | 0.19946 | 0.19946 | 0.0 | 3.85 Comm | 0.20168 | 0.20168 | 0.20168 | 0.0 | 3.89 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.02 Other | | 0.3724 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 48 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947544 -456.64224 -456.64224 -23.606154 -635.25052 179.32455 385.1075 -456.64224 0 947600 -456.64299 -456.64299 4.328344 3.6480724 -4.8576452 14.194605 -456.64299 0 947700 -456.643 -456.643 -3.9610274 -6.3723342 -1.2934928 -4.2172553 -456.643 0 947800 -456.64301 -456.64301 0.14883222 -0.54049047 0.44637922 0.5406079 -456.64301 0 947900 -456.64301 -456.64301 1.6531302 -1.2721237 1.6656812 4.565833 -456.64301 0 948000 -456.64301 -456.64301 0.29873435 1.3094606 2.5918621 -3.0051196 -456.64301 0 948100 -456.64301 -456.64301 -0.0043196758 -0.0069240066 -0.017042537 0.011007516 -456.64301 0 948200 -456.64301 -456.64301 0.00042604731 -0.00023637382 0.00077733672 0.00073717902 -456.64301 0 948300 -456.64301 -456.64301 -2.5702733e-08 7.7548302e-06 -1.3829045e-06 -6.4490339e-06 -456.64301 0 948400 -456.64301 -456.64301 2.7030193e-08 2.992592e-08 1.5881963e-08 3.5282695e-08 -456.64301 0 948470 -456.64301 -456.64301 1.733469e-09 2.867604e-09 1.4690839e-09 8.6371904e-10 -456.64301 0 Loop time of 8.94132 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.642244406 -456.643006304 -456.643006304 Force two-norm initial, final = 0.64327 4.75973e-12 Force max component initial, final = 0.519559 2.34593e-12 Final line search alpha, max atom move = 1 2.34593e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7612 | 7.7612 | 7.7612 | 0.0 | 86.80 Neigh | 0.27502 | 0.27502 | 0.27502 | 0.0 | 3.08 Comm | 0.29093 | 0.29093 | 0.29093 | 0.0 | 3.25 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.0017912 | 0.0017912 | 0.0017912 | 0.0 | 0.02 Other | | 0.612 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948470 -456.59223 -456.59223 -113.2145 -563.81194 152.87807 71.29035 -456.59223 0 948500 -456.59256 -456.59256 10.72931 2.3359304 11.67152 18.18048 -456.59256 0 948600 -456.59258 -456.59258 -1.3045736 3.6725594 -5.6798947 -1.9063856 -456.59258 0 948700 -456.59258 -456.59258 1.7601385 3.2627663 0.39889148 1.6187579 -456.59258 0 948800 -456.59258 -456.59258 -0.82106147 -0.52768691 -2.0723762 0.13687867 -456.59258 0 948900 -456.59258 -456.59258 -0.16457774 -0.25944649 -0.33529425 0.10100752 -456.59258 0 949000 -456.59258 -456.59258 -0.0013053833 -0.00016165031 0.0012542921 -0.0050087917 -456.59258 0 949100 -456.59258 -456.59258 6.8606802e-05 6.6594089e-05 -0.00042265912 0.00056188544 -456.59258 0 949200 -456.59258 -456.59258 -1.8007683e-07 6.5005975e-06 2.3719356e-06 -9.4127636e-06 -456.59258 0 949300 -456.59258 -456.59258 4.7478836e-08 1.3151496e-07 -1.2494598e-08 2.3416148e-08 -456.59258 0 949352 -456.59258 -456.59258 -4.8730239e-09 1.5729891e-09 -1.7642127e-08 1.4500658e-09 -456.59258 0 Loop time of 8.37634 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.592231341 -456.592579022 -456.592579022 Force two-norm initial, final = 0.494628 1.60378e-11 Force max component initial, final = 0.461143 1.44277e-11 Final line search alpha, max atom move = 1 1.44277e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3442 | 7.3442 | 7.3442 | 0.0 | 87.68 Neigh | 0.10656 | 0.10656 | 0.10656 | 0.0 | 1.27 Comm | 0.20972 | 0.20972 | 0.20972 | 0.0 | 2.50 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.022168 | 0.022168 | 0.022168 | 0.0 | 0.26 Other | | 0.6933 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949352 -456.55933 -456.55933 8.3156655 -350.56448 137.13592 238.37555 -456.55933 0 949400 -456.55951 -456.55951 -9.2288888 6.570237 -32.998498 -1.2584054 -456.55951 0 949500 -456.55952 -456.55952 -0.5436561 -0.99234975 -1.0316058 0.39298723 -456.55952 0 949600 -456.55952 -456.55952 -0.037993556 0.04360057 0.0013106948 -0.15889193 -456.55952 0 949700 -456.55952 -456.55952 0.022103917 0.018029931 0.02499407 0.023287748 -456.55952 0 949800 -456.55952 -456.55952 -1.7574212e-06 -1.2720822e-05 -2.2385922e-05 2.983448e-05 -456.55952 0 949856 -456.55952 -456.55952 -1.718354e-05 -8.45957e-06 -2.7917643e-05 -1.5173408e-05 -456.55952 0 Loop time of 4.8553 on 1 procs for 504 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 = -456.559325743 -456.559517695 -456.559517695 Force two-norm initial, final = 0.373085 2.70469e-08 Force max component initial, final = 0.28672 2.28322e-08 Final line search alpha, max atom move = 1 2.28322e-08 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0428 | 4.0428 | 4.0428 | 0.0 | 83.27 Neigh | 0.14552 | 0.14552 | 0.14552 | 0.0 | 3.00 Comm | 0.17025 | 0.17025 | 0.17025 | 0.0 | 3.51 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.00 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.02 Other | | 0.4956 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949856 -456.54554 -456.54554 -62.296665 -118.20973 65.011002 -133.69126 -456.54554 0 949900 -456.54558 -456.54558 12.601413 14.406585 2.9504229 20.447231 -456.54558 0 950000 -456.54559 -456.54559 -1.9526372 -5.4984741 8.2390061 -8.5984435 -456.54559 0 950100 -456.54559 -456.54559 1.3974329 4.2577685 -2.5493052 2.4838353 -456.54559 0 950200 -456.54559 -456.54559 -0.25611686 -0.83641984 -0.21489737 0.28296662 -456.54559 0 950300 -456.54559 -456.54559 0.026349773 0.059663026 -0.055526502 0.074912794 -456.54559 0 950337 -456.54559 -456.54559 -0.00089207104 -0.01867723 0.0086022523 0.007398765 -456.54559 0 Loop time of 4.68669 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 = -456.545541644 -456.545592205 -456.545592205 Force two-norm initial, final = 0.158054 2.06113e-05 Force max component initial, final = 0.109345 1.52759e-05 Final line search alpha, max atom move = 1 1.52759e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0072 | 4.0072 | 4.0072 | 0.0 | 85.50 Neigh | 0.14665 | 0.14665 | 0.14665 | 0.0 | 3.13 Comm | 0.12523 | 0.12523 | 0.12523 | 0.0 | 2.67 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.00 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.02 Other | | 0.4065 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 39 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950337 -456.55344 -456.55344 -172.13491 -22.459016 -72.221928 -421.7238 -456.55344 0 950400 -456.5537 -456.5537 11.960253 11.070903 16.198792 8.6110649 -456.5537 0 950500 -456.55373 -456.55373 4.0694165 8.7078013 0.83739857 2.6630496 -456.55373 0 950600 -456.55373 -456.55373 0.43124291 4.2844856 -1.6831711 -1.3075857 -456.55373 0 950700 -456.55373 -456.55373 1.7584356 2.9443055 2.4200697 -0.089068364 -456.55373 0 950800 -456.55373 -456.55373 -0.59543246 0.28721996 0.89805413 -2.9715715 -456.55373 0 950900 -456.55373 -456.55373 -0.23674365 -0.74603503 -0.37862949 0.41443355 -456.55373 0 951000 -456.55373 -456.55373 -0.45568781 -0.46475579 -0.92799555 0.025687897 -456.55373 0 951100 -456.55373 -456.55373 0.11936121 0.19627459 0.061551761 0.10025728 -456.55373 0 951200 -456.55373 -456.55373 0.041953569 0.15229909 -0.023725542 -0.0027128405 -456.55373 0 951300 -456.55373 -456.55373 0.0061884574 0.01369523 0.0069740812 -0.0021039386 -456.55373 0 951400 -456.55373 -456.55373 0.0063572573 0.0062969943 0.0066437866 0.0061309911 -456.55373 0 951500 -456.55373 -456.55373 -3.7888603e-08 -1.7193501e-07 -2.1536296e-07 2.7363216e-07 -456.55373 0 951597 -456.55373 -456.55373 7.4523343e-10 3.6272178e-09 2.1779713e-09 -3.5694888e-09 -456.55373 0 Loop time of 12.161 on 1 procs for 1260 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.553441649 -456.553731487 -456.553731487 Force two-norm initial, final = 0.354304 1.20649e-11 Force max component initial, final = 0.344911 2.96627e-12 Final line search alpha, max atom move = 1 2.96627e-12 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.45 | 10.45 | 10.45 | 0.0 | 85.93 Neigh | 0.24006 | 0.24006 | 0.24006 | 0.0 | 1.97 Comm | 0.29679 | 0.29679 | 0.29679 | 0.0 | 2.44 Output | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.00 Modify | 0.022884 | 0.022884 | 0.022884 | 0.0 | 0.19 Other | | 1.15 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951597 -456.58245 -456.58245 -184.69355 179.65617 -200.02808 -533.70873 -456.58245 0 951600 -456.58252 -456.58252 57.153808 -74.715177 75.666855 170.50975 -456.58252 0 951700 -456.58296 -456.58296 7.9244935 2.7966026 17.723182 3.2536955 -456.58296 0 951800 -456.58297 -456.58297 -4.3977447 -11.077936 -0.1320723 -1.9832262 -456.58297 0 951900 -456.58297 -456.58297 0.041392933 1.1312286 0.46855052 -1.4756003 -456.58297 0 952000 -456.58297 -456.58297 0.019722884 0.2841493 0.11539818 -0.34037883 -456.58297 0 952100 -456.58297 -456.58297 -0.0031811439 -0.0058570432 -0.0086749447 0.0049885562 -456.58297 0 952200 -456.58297 -456.58297 -0.0016482508 -0.0073312436 -0.00090152764 0.0032880189 -456.58297 0 952300 -456.58297 -456.58297 -5.7207551e-05 -0.00015531893 0.00015407116 -0.00017037488 -456.58297 0 952400 -456.58297 -456.58297 -2.4056383e-07 -2.3786841e-07 -3.0489961e-07 -1.7892347e-07 -456.58297 0 952500 -456.58297 -456.58297 7.4690089e-09 -8.3114537e-10 7.7130332e-09 1.5525139e-08 -456.58297 0 952519 -456.58297 -456.58297 -5.3042954e-09 3.6788718e-09 -8.980835e-09 -1.0610923e-08 -456.58297 0 Loop time of 9.18713 on 1 procs for 922 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.582453428 -456.58297454 -456.58297454 Force two-norm initial, final = 0.49737 1.19935e-11 Force max component initial, final = 0.436456 8.67771e-12 Final line search alpha, max atom move = 1 8.67771e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5192 | 7.5192 | 7.5192 | 0.0 | 81.84 Neigh | 0.53948 | 0.53948 | 0.53948 | 0.0 | 5.87 Comm | 0.30659 | 0.30659 | 0.30659 | 0.0 | 3.34 Output | 0.01822 | 0.01822 | 0.01822 | 0.0 | 0.20 Modify | 0.0017707 | 0.0017707 | 0.0017707 | 0.0 | 0.02 Other | | 0.8019 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 104 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952519 -456.62966 -456.62966 -95.613848 491.13809 -320.28714 -457.69249 -456.62966 0 952600 -456.63021 -456.63021 -0.0047702279 -3.6851689 9.7651608 -6.0943027 -456.63021 0 952700 -456.63021 -456.63021 1.5441297 1.7431305 -0.42948185 3.3187405 -456.63021 0 952800 -456.63021 -456.63021 0.73445346 0.70307333 1.3209107 0.1793764 -456.63021 0 952900 -456.63021 -456.63021 -0.013854633 0.009240326 -0.017760705 -0.033043519 -456.63021 0 953000 -456.63021 -456.63021 -0.0023089549 -0.0085795419 0.0036689315 -0.0020162543 -456.63021 0 953088 -456.63021 -456.63021 -1.926007e-06 6.7441878e-06 -1.245695e-06 -1.1276514e-05 -456.63021 0 Loop time of 5.54346 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 = -456.629663976 -456.630211736 -456.630211736 Force two-norm initial, final = 0.621026 1.25331e-08 Force max component initial, final = 0.401593 9.22116e-09 Final line search alpha, max atom move = 1 9.22116e-09 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7655 | 4.7655 | 4.7655 | 0.0 | 85.97 Neigh | 0.16642 | 0.16642 | 0.16642 | 0.0 | 3.00 Comm | 0.12548 | 0.12548 | 0.12548 | 0.0 | 2.26 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 0.02 Other | | 0.4847 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25157 ave 25157 max 25157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25157 Ave neighs/atom = 216.871 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953088 -456.68887 -456.68887 -150.16381 575.48458 -440.69112 -585.2849 -456.68887 0 953100 -456.68962 -456.68962 -75.77173 -91.311435 -114.34907 -21.654687 -456.68962 0 953200 -456.68978 -456.68978 6.3433698 4.2384271 -5.2388287 20.030511 -456.68978 0 953300 -456.68978 -456.68978 -0.17896819 0.5438685 -0.79746469 -0.28330837 -456.68978 0 953400 -456.68978 -456.68978 -0.37952655 -0.50405693 -0.063220748 -0.57130198 -456.68978 0 953500 -456.68978 -456.68978 3.9571885e-05 -0.02067147 -0.013536838 0.034327024 -456.68978 0 953569 -456.68978 -456.68978 5.6161694e-05 5.7547444e-05 8.0274414e-05 3.0663223e-05 -456.68978 0 Loop time of 4.82568 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 = -456.688870621 -456.689782415 -456.689782415 Force two-norm initial, final = 0.77882 6.1806e-07 Force max component initial, final = 0.478547 1.26321e-07 Final line search alpha, max atom move = 1 1.26321e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9166 | 3.9166 | 3.9166 | 0.0 | 81.16 Neigh | 0.37905 | 0.37905 | 0.37905 | 0.0 | 7.85 Comm | 0.1222 | 0.1222 | 0.1222 | 0.0 | 2.53 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.02 Other | | 0.4067 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953569 -456.7557 -456.7557 -101.95029 802.09131 -484.02215 -623.92004 -456.7557 0 953600 -456.75674 -456.75674 -16.871354 84.746042 -66.358463 -69.001643 -456.75674 0 953700 -456.7568 -456.7568 7.3307251 5.4497237 8.1125589 8.4298927 -456.7568 0 953800 -456.75681 -456.75681 1.9556654 1.1090907 3.0091256 1.7487798 -456.75681 0 953900 -456.75681 -456.75681 1.0186384 1.3132345 1.0548522 0.68782849 -456.75681 0 954000 -456.75681 -456.75681 0.010117144 0.0011477222 0.018665967 0.010537743 -456.75681 0 Loop time of 4.29244 on 1 procs for 431 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 = -456.755699456 -456.756805343 -456.756805343 Force two-norm initial, final = 0.936615 2.00427e-05 Force max component initial, final = 0.655756 1.52623e-05 Final line search alpha, max atom move = 1 1.52623e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4999 | 3.4999 | 3.4999 | 0.0 | 81.54 Neigh | 0.29455 | 0.29455 | 0.29455 | 0.0 | 6.86 Comm | 0.16394 | 0.16394 | 0.16394 | 0.0 | 3.82 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.02 Other | | 0.3331 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954000 -456.8211 -456.8211 -97.839439 925.15566 -617.03417 -601.6398 -456.8211 0 954100 -456.82222 -456.82222 4.096092 5.2317143 3.621362 3.4351997 -456.82222 0 954200 -456.82222 -456.82222 0.99446332 2.5595796 0.36888617 0.054924169 -456.82222 0 954300 -456.82222 -456.82222 0.2005507 0.40918368 -0.67495663 0.86742505 -456.82222 0 954400 -456.82222 -456.82222 -0.016361069 -0.013896635 -0.019819664 -0.01536691 -456.82222 0 954487 -456.82222 -456.82222 0.0083325686 0.0075352994 0.0080011625 0.009461244 -456.82222 0 Loop time of 4.80087 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 = -456.821099379 -456.822222608 -456.822222608 Force two-norm initial, final = 1.04754 1.31608e-05 Force max component initial, final = 0.756308 7.73539e-06 Final line search alpha, max atom move = 1 7.73539e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9196 | 3.9196 | 3.9196 | 0.0 | 81.64 Neigh | 0.21183 | 0.21183 | 0.21183 | 0.0 | 4.41 Comm | 0.20752 | 0.20752 | 0.20752 | 0.0 | 4.32 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.00 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.02 Other | | 0.4609 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954487 -456.87375 -456.87375 -69.667566 967.00863 -690.13148 -485.87985 -456.87375 0 954500 -456.87449 -456.87449 29.464199 81.220997 22.061589 -14.889989 -456.87449 0 954600 -456.87462 -456.87462 -1.3268981 -0.89681978 0.038524711 -3.1223991 -456.87462 0 954700 -456.87462 -456.87462 1.3726443 2.7127689 4.1263014 -2.7211374 -456.87462 0 954800 -456.87462 -456.87462 0.40398562 0.89317695 0.67830648 -0.35952657 -456.87462 0 954900 -456.87462 -456.87462 -0.024714737 -0.06790304 0.055279543 -0.061520716 -456.87462 0 955000 -456.87462 -456.87462 -0.012969893 -0.10575694 0.11235766 -0.045510401 -456.87462 0 955100 -456.87462 -456.87462 0.049202586 0.0078038433 0.089361957 0.050441957 -456.87462 0 955200 -456.87462 -456.87462 0.0017833252 0.0082001336 -0.035193922 0.032343764 -456.87462 0 955300 -456.87462 -456.87462 2.1570338e-06 3.1019658e-06 1.1984678e-06 2.1706678e-06 -456.87462 0 955385 -456.87462 -456.87462 -4.1378069e-08 -3.443105e-08 -2.9633447e-08 -6.006971e-08 -456.87462 0 Loop time of 8.65183 on 1 procs for 898 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 = -456.873754549 -456.874616704 -456.874616704 Force two-norm initial, final = 1.05853 6.65418e-11 Force max component initial, final = 0.790477 4.91087e-11 Final line search alpha, max atom move = 1 4.91087e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1654 | 7.1654 | 7.1654 | 0.0 | 82.82 Neigh | 0.24442 | 0.24442 | 0.24442 | 0.0 | 2.83 Comm | 0.26894 | 0.26894 | 0.26894 | 0.0 | 3.11 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.00 Modify | 0.0017693 | 0.0017693 | 0.0017693 | 0.0 | 0.02 Other | | 0.971 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955385 -456.90502 -456.90502 -91.679591 856.10659 -777.09182 -354.05354 -456.90502 0 955400 -456.90549 -456.90549 -15.997453 -21.355825 -0.50060946 -26.135924 -456.90549 0 955500 -456.90555 -456.90555 2.5190837 3.2267691 2.1331952 2.1972869 -456.90555 0 955600 -456.90555 -456.90555 2.6320477 3.9406022 4.7026528 -0.74711172 -456.90555 0 955700 -456.90555 -456.90555 -0.46108385 -0.47645414 -0.57447883 -0.33231857 -456.90555 0 955800 -456.90555 -456.90555 0.0049137672 -0.15747759 0.052854477 0.11936441 -456.90555 0 955900 -456.90555 -456.90555 0.0092140409 -0.10228732 0.089831738 0.040097704 -456.90555 0 956000 -456.90555 -456.90555 -0.001461323 -0.029824168 -0.008339315 0.033779514 -456.90555 0 956060 -456.90555 -456.90555 -0.012287978 0.0045202301 -0.026781703 -0.01460246 -456.90555 0 Loop time of 6.67288 on 1 procs for 675 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 = -456.905022729 -456.905552173 -456.905552173 Force two-norm initial, final = 0.992368 4.78357e-05 Force max component initial, final = 0.699792 2.18976e-05 Final line search alpha, max atom move = 1 2.18976e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5638 | 5.5638 | 5.5638 | 0.0 | 83.38 Neigh | 0.31457 | 0.31457 | 0.31457 | 0.0 | 4.71 Comm | 0.22626 | 0.22626 | 0.22626 | 0.0 | 3.39 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.021829 | 0.021829 | 0.021829 | 0.0 | 0.33 Other | | 0.5462 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956060 -456.90404 -456.90404 65.632836 886.35339 -780.24963 90.794751 -456.90404 0 956100 -456.9043 -456.9043 1.5230431 1.8202901 1.0975857 1.6512534 -456.9043 0 956200 -456.9043 -456.9043 -0.3048078 0.26672019 -0.61753554 -0.56360804 -456.9043 0 956300 -456.9043 -456.9043 -0.13234874 0.32199562 -0.59642451 -0.12261731 -456.9043 0 956400 -456.9043 -456.9043 0.0014768508 0.20614926 -0.04180789 -0.15991082 -456.9043 0 956482 -456.9043 -456.9043 -0.00064108484 -0.0026080395 0.0019429417 -0.0012581566 -456.9043 0 Loop time of 4.00756 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 = -456.904035134 -456.90429692 -456.90429692 Force two-norm initial, final = 0.968404 9.82307e-06 Force max component initial, final = 0.724478 2.13104e-06 Final line search alpha, max atom move = 1 2.13104e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4211 | 3.4211 | 3.4211 | 0.0 | 85.37 Neigh | 0.091737 | 0.091737 | 0.091737 | 0.0 | 2.29 Comm | 0.1569 | 0.1569 | 0.1569 | 0.0 | 3.92 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.02 Other | | 0.3369 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956482 -456.86128 -456.86128 21.5144 499.5305 -823.54979 388.56249 -456.86128 0 956500 -456.86179 -456.86179 -20.383582 -66.361378 71.432714 -66.222083 -456.86179 0 956600 -456.86185 -456.86185 1.1102379 4.1283239 1.3246646 -2.1222749 -456.86185 0 956700 -456.86185 -456.86185 1.7751744 0.85549791 2.1351294 2.3348961 -456.86185 0 956800 -456.86185 -456.86185 0.24593479 0.83370634 0.42490918 -0.52081115 -456.86185 0 956900 -456.86185 -456.86185 -0.41186882 0.27328505 -0.63682547 -0.87206603 -456.86185 0 957000 -456.86185 -456.86185 -0.041350788 -0.17734343 0.022206888 0.031084175 -456.86185 0 957100 -456.86185 -456.86185 -0.019201066 -0.023606844 -0.014352784 -0.01964357 -456.86185 0 957144 -456.86185 -456.86185 -0.083995459 -0.12154285 -0.032900023 -0.097543505 -456.86185 0 Loop time of 6.34317 on 1 procs for 662 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 = -456.861277466 -456.86185128 -456.86185128 Force two-norm initial, final = 0.856956 0.000145975 Force max component initial, final = 0.673169 9.93285e-05 Final line search alpha, max atom move = 1 9.93285e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3125 | 5.3125 | 5.3125 | 0.0 | 83.75 Neigh | 0.18031 | 0.18031 | 0.18031 | 0.0 | 2.84 Comm | 0.21141 | 0.21141 | 0.21141 | 0.0 | 3.33 Output | 0.020701 | 0.020701 | 0.020701 | 0.0 | 0.33 Modify | 0.021791 | 0.021791 | 0.021791 | 0.0 | 0.34 Other | | 0.5965 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957144 -456.7722 -456.7722 146.22687 358.40174 -763.818 844.09688 -456.7722 0 957200 -456.77407 -456.77407 -33.532389 -76.542781 7.7999158 -31.854302 -456.77407 0 957300 -456.77411 -456.77411 -1.121268 -1.9975842 -1.3575537 -0.0086661554 -456.77411 0 957400 -456.77411 -456.77411 0.0077326398 0.058610308 0.047957628 -0.083370017 -456.77411 0 957470 -456.77411 -456.77411 0.010654608 0.019339881 0.016862895 -0.0042389508 -456.77411 0 Loop time of 3.3202 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 = -456.772199523 -456.774108853 -456.774108853 Force two-norm initial, final = 1.00516 3.07534e-05 Force max component initial, final = 0.689972 1.58078e-05 Final line search alpha, max atom move = 1 1.58078e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5421 | 2.5421 | 2.5421 | 0.0 | 76.56 Neigh | 0.24628 | 0.24628 | 0.24628 | 0.0 | 7.42 Comm | 0.1349 | 0.1349 | 0.1349 | 0.0 | 4.06 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.02 Other | | 0.3961 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957470 -456.63703 -456.63703 244.01615 121.80226 -690.952 1301.1982 -456.63703 0 957500 -456.64083 -456.64083 19.37287 26.519471 22.783808 8.8153297 -456.64083 0 957600 -456.64117 -456.64117 2.0494933 0.91035877 10.370881 -5.1327597 -456.64117 0 957700 -456.64118 -456.64118 -4.0814404 -1.1923947 -4.4746332 -6.5772933 -456.64118 0 957800 -456.64118 -456.64118 -0.24089116 -0.99891555 -1.684095 1.9603371 -456.64118 0 957900 -456.64118 -456.64118 0.0079902382 -0.02133079 0.012485196 0.032816309 -456.64118 0 958000 -456.64118 -456.64118 0.0005773058 0.0002378099 -0.0070111263 0.0085052338 -456.64118 0 958100 -456.64118 -456.64118 -0.00071858043 -0.00072934226 -0.0019016851 0.00047528608 -456.64118 0 958179 -456.64118 -456.64118 -1.2654707e-06 0.00015980151 -7.9823463e-05 -8.3774463e-05 -456.64118 0 Loop time of 7.10351 on 1 procs for 709 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.637032198 -456.641177775 -456.641177775 Force two-norm initial, final = 1.2629 2.64128e-07 Force max component initial, final = 1.0637 1.30651e-07 Final line search alpha, max atom move = 1 1.30651e-07 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9657 | 5.9657 | 5.9657 | 0.0 | 83.98 Neigh | 0.44709 | 0.44709 | 0.44709 | 0.0 | 6.29 Comm | 0.19716 | 0.19716 | 0.19716 | 0.0 | 2.78 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0013404 | 0.0013404 | 0.0013404 | 0.0 | 0.02 Other | | 0.4919 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4794 ave 4794 max 4794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958179 -456.46232 -456.46232 364.42052 -43.579616 -584.33136 1721.1725 -456.46232 0 958200 -456.4689 -456.4689 -50.288995 -20.276231 -40.934962 -89.655792 -456.4689 0 958300 -456.46976 -456.46976 -26.941542 -69.981774 -13.785172 2.9423189 -456.46976 0 958400 -456.46981 -456.46981 -3.440332 9.984294 -14.451028 -5.854262 -456.46981 0 958500 -456.46982 -456.46982 1.4544607 -2.3649878 -2.1737523 8.9021222 -456.46982 0 958600 -456.46982 -456.46982 -1.224865 -1.884705 -1.4726866 -0.31720335 -456.46982 0 958700 -456.46982 -456.46982 0.18917206 0.64746058 -0.378064 0.2981196 -456.46982 0 958800 -456.46982 -456.46982 -0.45977271 -0.54063552 -0.48613622 -0.3525464 -456.46982 0 958900 -456.46982 -456.46982 -0.027016722 -0.22763139 0.24881552 -0.10223429 -456.46982 0 959000 -456.46982 -456.46982 -7.9411069e-06 -4.4839472e-05 7.8666787e-06 1.3149473e-05 -456.46982 0 959100 -456.46982 -456.46982 -7.5749965e-07 -3.8383172e-06 -4.3555846e-06 5.9214029e-06 -456.46982 0 959150 -456.46982 -456.46982 -2.5477226e-09 -7.5553138e-09 -1.8353477e-07 1.8344692e-07 -456.46982 0 Loop time of 9.96244 on 1 procs for 971 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 = -456.46232237 -456.469824688 -456.469824688 Force two-norm initial, final = 1.56153 2.16949e-10 Force max component initial, final = 1.40722 1.50122e-10 Final line search alpha, max atom move = 1 1.50122e-10 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.897 | 7.897 | 7.897 | 0.0 | 79.27 Neigh | 0.75533 | 0.75533 | 0.75533 | 0.0 | 7.58 Comm | 0.43643 | 0.43643 | 0.43643 | 0.0 | 4.38 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.0019011 | 0.0019011 | 0.0019011 | 0.0 | 0.02 Other | | 0.8714 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 171 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959150 -456.26272 -456.26272 457.02681 -229.37797 -431.49214 2031.9506 -456.26272 0 959200 -456.27192 -456.27192 -79.672893 -39.38079 -70.362619 -129.27527 -456.27192 0 959300 -456.27233 -456.27233 13.436065 18.964997 11.682457 9.660739 -456.27233 0 959400 -456.27234 -456.27234 -0.70243819 -0.13295519 -0.81109628 -1.1632631 -456.27234 0 959500 -456.27234 -456.27234 0.15692604 0.3192754 0.41476035 -0.26325762 -456.27234 0 959600 -456.27234 -456.27234 -0.022521748 -0.038708556 -0.0085892609 -0.020267427 -456.27234 0 959700 -456.27234 -456.27234 -4.773388e-05 0.00033289155 -0.00015925134 -0.00031684185 -456.27234 0 959800 -456.27234 -456.27234 -7.9913131e-06 -9.1888067e-06 -3.5965691e-06 -1.1188564e-05 -456.27234 0 959900 -456.27234 -456.27234 6.8742066e-09 7.6688533e-08 4.062972e-08 -9.6695633e-08 -456.27234 0 959950 -456.27234 -456.27234 -1.0042992e-08 -1.3409127e-08 -1.8200362e-08 1.4805116e-09 -456.27234 0 Loop time of 7.99138 on 1 procs for 800 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.262719535 -456.272341616 -456.272341616 Force two-norm initial, final = 1.79837 1.93297e-11 Force max component initial, final = 1.66178 1.48908e-11 Final line search alpha, max atom move = 1 1.48908e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5533 | 6.5533 | 6.5533 | 0.0 | 82.00 Neigh | 0.50663 | 0.50663 | 0.50663 | 0.0 | 6.34 Comm | 0.33355 | 0.33355 | 0.33355 | 0.0 | 4.17 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0015423 | 0.0015423 | 0.0015423 | 0.0 | 0.02 Other | | 0.5961 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959950 -456.05029 -456.05029 523.06537 -317.27388 -398.52851 2284.9985 -456.05029 0 960000 -456.0608 -456.0608 181.8548 52.695755 53.667893 439.20076 -456.0608 0 960100 -456.06121 -456.06121 2.1413161 -11.045706 7.1044172 10.365237 -456.06121 0 960200 -456.06121 -456.06121 2.0834981 1.680304 1.9505376 2.6196527 -456.06121 0 960300 -456.06121 -456.06121 -1.3229672 -1.2831117 -1.2894598 -1.39633 -456.06121 0 960400 -456.06121 -456.06121 0.037569125 0.26050527 -0.0069414612 -0.14085643 -456.06121 0 960500 -456.06121 -456.06121 0.16634018 0.11609936 0.25543602 0.12748516 -456.06121 0 960569 -456.06121 -456.06121 -0.043985789 -0.054117172 -0.021664172 -0.056176023 -456.06121 0 Loop time of 6.15143 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 = -456.050287539 -456.061211612 -456.061211612 Force two-norm initial, final = 2.00941 7.15012e-05 Force max component initial, final = 1.86935 4.59473e-05 Final line search alpha, max atom move = 1 4.59473e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0774 | 5.0774 | 5.0774 | 0.0 | 82.54 Neigh | 0.28217 | 0.28217 | 0.28217 | 0.0 | 4.59 Comm | 0.19165 | 0.19165 | 0.19165 | 0.0 | 3.12 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.00 Modify | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.02 Other | | 0.5988 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960569 -455.8356 -455.8356 598.16804 -441.60754 -207.56689 2443.6785 -455.8356 0 960600 -455.84639 -455.84639 84.106588 79.202415 109.48486 63.632494 -455.84639 0 960700 -455.84735 -455.84735 -2.8756901 -13.19342 68.455223 -63.888873 -455.84735 0 960800 -455.84737 -455.84737 0.28081068 -0.52525693 2.7768484 -1.4091595 -455.84737 0 960900 -455.84737 -455.84737 0.79503115 1.5654501 -0.50170853 1.3213519 -455.84737 0 961000 -455.84737 -455.84737 -0.14473268 -0.19728705 -0.078569948 -0.15834103 -455.84737 0 961100 -455.84737 -455.84737 0.050806385 0.051680957 0.056089512 0.044648687 -455.84737 0 961200 -455.84737 -455.84737 -0.12948423 -0.12771891 -0.066659973 -0.19407379 -455.84737 0 961300 -455.84737 -455.84737 -0.045673149 -0.049645422 -0.048355436 -0.039018589 -455.84737 0 961400 -455.84737 -455.84737 -4.123069e-05 -3.4971609e-05 -4.4483239e-05 -4.4237221e-05 -455.84737 0 961500 -455.84737 -455.84737 -2.675392e-08 -3.7772828e-08 -5.6138547e-08 1.3649614e-08 -455.84737 0 Loop time of 9.2092 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 = -455.83559865 -455.847374382 -455.847374382 Force two-norm initial, final = 2.13372 6.4499e-11 Force max component initial, final = 1.99982 4.59579e-11 Final line search alpha, max atom move = 1 4.59579e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4919 | 7.4919 | 7.4919 | 0.0 | 81.35 Neigh | 0.5172 | 0.5172 | 0.5172 | 0.0 | 5.62 Comm | 0.3689 | 0.3689 | 0.3689 | 0.0 | 4.01 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0018263 | 0.0018263 | 0.0018263 | 0.0 | 0.02 Other | | 0.829 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 103 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961500 -455.62967 -455.62967 555.17467 -548.88978 -124.93046 2339.3442 -455.62967 0 961600 -455.64032 -455.64032 11.611576 26.753473 75.909656 -67.828401 -455.64032 0 961700 -455.64045 -455.64045 12.11331 5.3197875 10.545355 20.474788 -455.64045 0 961800 -455.64045 -455.64045 1.6562202 1.6007792 1.9558315 1.4120498 -455.64045 0 961900 -455.64045 -455.64045 0.065808411 -0.083606817 0.14239736 0.13863469 -455.64045 0 962000 -455.64045 -455.64045 -0.00032218888 -0.00072382513 -0.00014827211 -9.4469406e-05 -455.64045 0 962100 -455.64045 -455.64045 -8.9518906e-06 1.041386e-05 -2.1042806e-05 -1.6226726e-05 -455.64045 0 962157 -455.64045 -455.64045 5.4570109e-07 -4.6182576e-06 2.3699249e-06 3.885436e-06 -455.64045 0 Loop time of 6.6009 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.629672822 -455.640451926 -455.640451926 Force two-norm initial, final = 2.06154 5.49368e-09 Force max component initial, final = 1.91524 3.78324e-09 Final line search alpha, max atom move = 1 3.78324e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3392 | 5.3392 | 5.3392 | 0.0 | 80.89 Neigh | 0.42873 | 0.42873 | 0.42873 | 0.0 | 6.50 Comm | 0.2193 | 0.2193 | 0.2193 | 0.0 | 3.32 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.0012534 | 0.0012534 | 0.0012534 | 0.0 | 0.02 Other | | 0.6122 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 95 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962157 -455.66609 -455.66609 -118.2639 -32.175857 -51.683413 -270.93242 -455.66609 0 962200 -455.66627 -455.66627 4.2524042 41.359536 -1.3073634 -27.29496 -455.66627 0 962300 -455.66629 -455.66629 -2.7017891 -4.9345309 -5.7211979 2.5503614 -455.66629 0 962400 -455.66629 -455.66629 -1.0158743 2.5433768 -3.697014 -1.8939856 -455.66629 0 962500 -455.66629 -455.66629 -0.38126524 -1.2257672 0.24991765 -0.1679462 -455.66629 0 962600 -455.66629 -455.66629 0.001044806 0.026319456 -0.026723407 0.0035383687 -455.66629 0 962700 -455.66629 -455.66629 0.0093343396 0.0086982123 0.003407534 0.015897272 -455.66629 0 962800 -455.66629 -455.66629 0.0048088441 -0.0080321604 0.015313646 0.0071450473 -455.66629 0 962900 -455.66629 -455.66629 -9.4371492e-05 -5.111119e-05 -0.00013151876 -0.00010048453 -455.66629 0 962985 -455.66629 -455.66629 8.2497152e-08 -7.9569434e-09 4.0159756e-07 -1.4614917e-07 -455.66629 0 Loop time of 8.00115 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.666090907 -455.666287676 -455.666287676 Force two-norm initial, final = 0.241129 3.54115e-10 Force max component initial, final = 0.221896 3.28894e-10 Final line search alpha, max atom move = 1 3.28894e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5328 | 6.5328 | 6.5328 | 0.0 | 81.65 Neigh | 0.22742 | 0.22742 | 0.22742 | 0.0 | 2.84 Comm | 0.27816 | 0.27816 | 0.27816 | 0.0 | 3.48 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.022033 | 0.022033 | 0.022033 | 0.0 | 0.28 Other | | 0.9405 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962985 -455.46712 -455.46712 581.93427 -462.70012 -0.028555044 2208.5315 -455.46712 0 963000 -455.47523 -455.47523 -137.05115 -252.58978 -75.809314 -82.754373 -455.47523 0 963100 -455.47751 -455.47751 -23.571155 62.84132 -70.318031 -63.236756 -455.47751 0 963200 -455.47756 -455.47756 -1.5956764 -24.24954 -14.001354 33.463865 -455.47756 0 963300 -455.47756 -455.47756 1.8365856 2.334877 0.98276609 2.1921138 -455.47756 0 963400 -455.47756 -455.47756 1.4147683 0.79064612 1.9380927 1.515566 -455.47756 0 963500 -455.47756 -455.47756 -0.25609687 -0.51682832 -0.273239 0.021776709 -455.47756 0 963600 -455.47756 -455.47756 -0.014955152 -0.023235763 -0.03819149 0.016561798 -455.47756 0 963700 -455.47756 -455.47756 -0.00016855086 -0.0046521342 0.00031226541 0.0038342162 -455.47756 0 963800 -455.47756 -455.47756 9.306225e-08 9.7869736e-08 9.2653753e-08 8.8663261e-08 -455.47756 0 963900 -455.47756 -455.47756 -1.5788544e-10 7.9596455e-10 -3.5234519e-10 -9.1727567e-10 -455.47756 0 963931 -455.47756 -455.47756 5.6982987e-09 7.793848e-09 2.8368885e-09 6.4641596e-09 -455.47756 0 Loop time of 9.36049 on 1 procs for 946 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 = -455.467120531 -455.477561718 -455.477561718 Force two-norm initial, final = 1.93326 9.14871e-12 Force max component initial, final = 1.80867 6.38739e-12 Final line search alpha, max atom move = 1 6.38739e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0116 | 8.0116 | 8.0116 | 0.0 | 85.59 Neigh | 0.52181 | 0.52181 | 0.52181 | 0.0 | 5.57 Comm | 0.29245 | 0.29245 | 0.29245 | 0.0 | 3.12 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.00 Modify | 0.0018108 | 0.0018108 | 0.0018108 | 0.0 | 0.02 Other | | 0.5324 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963931 -455.30337 -455.30337 467.44967 -384.29802 -130.86362 1917.5106 -455.30337 0 964000 -455.3105 -455.3105 -21.692182 -34.416727 -18.791584 -11.868234 -455.3105 0 964100 -455.31057 -455.31057 5.2813512 4.8545916 11.461658 -0.47219613 -455.31057 0 964200 -455.31057 -455.31057 0.02719891 0.86292648 0.17218572 -0.95351547 -455.31057 0 964300 -455.31057 -455.31057 0.0079172476 0.031264264 -0.023451302 0.015938781 -455.31057 0 964400 -455.31057 -455.31057 -0.0017980837 -0.0027859855 -0.0029166967 0.00030843112 -455.31057 0 964500 -455.31057 -455.31057 5.3958685e-08 1.39012e-06 -8.8781864e-08 -1.1394621e-06 -455.31057 0 964579 -455.31057 -455.31057 5.2322115e-08 1.8628159e-09 6.5500576e-09 1.4855347e-07 -455.31057 0 Loop time of 6.41448 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 = -455.303365188 -455.310571492 -455.310571492 Force two-norm initial, final = 1.68239 1.26105e-10 Force max component initial, final = 1.57115 1.2171e-10 Final line search alpha, max atom move = 1 1.2171e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1526 | 5.1526 | 5.1526 | 0.0 | 80.33 Neigh | 0.44544 | 0.44544 | 0.44544 | 0.0 | 6.94 Comm | 0.19312 | 0.19312 | 0.19312 | 0.0 | 3.01 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 0.02 Other | | 0.6219 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964579 -455.16167 -455.16167 384.03862 -525.73715 -47.086668 1724.9397 -455.16167 0 964600 -455.16673 -455.16673 -76.541381 5.3543379 -186.09946 -48.879021 -455.16673 0 964700 -455.16735 -455.16735 -57.44015 -75.06674 -35.663738 -61.589973 -455.16735 0 964800 -455.16739 -455.16739 -5.8311798 -1.2427099 -2.5295845 -13.721245 -455.16739 0 964900 -455.1674 -455.1674 -0.25738447 -0.5720727 -0.37508173 0.17500102 -455.1674 0 965000 -455.1674 -455.1674 -0.52662244 0.37129037 -0.84812898 -1.1030287 -455.1674 0 965100 -455.1674 -455.1674 -0.1965822 -0.28084733 0.15166332 -0.46056259 -455.1674 0 965200 -455.1674 -455.1674 -0.11982194 -0.15935437 0.030258776 -0.23037021 -455.1674 0 965300 -455.1674 -455.1674 -0.0064144346 0.072670716 -0.078171085 -0.013742935 -455.1674 0 965400 -455.1674 -455.1674 -0.0027031747 -0.0015161133 -0.0023332093 -0.0042602014 -455.1674 0 965500 -455.1674 -455.1674 -2.3475435e-06 3.2750803e-06 -4.1451357e-06 -6.172575e-06 -455.1674 0 965600 -455.1674 -455.1674 6.1364556e-09 2.0641313e-08 -1.8492459e-08 1.6260512e-08 -455.1674 0 965700 -455.1674 -455.1674 -1.2662294e-08 -4.3780905e-09 -2.9751251e-08 -3.8575399e-09 -455.1674 0 965708 -455.1674 -455.1674 -2.9300415e-08 -1.658595e-08 -5.5814298e-08 -1.5500996e-08 -455.1674 0 Loop time of 10.9905 on 1 procs for 1129 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.161666209 -455.167397216 -455.167397216 Force two-norm initial, final = 1.53984 4.98781e-11 Force max component initial, final = 1.41383 4.57598e-11 Final line search alpha, max atom move = 1 4.57598e-11 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8905 | 8.8905 | 8.8905 | 0.0 | 80.89 Neigh | 0.56316 | 0.56316 | 0.56316 | 0.0 | 5.12 Comm | 0.48085 | 0.48085 | 0.48085 | 0.0 | 4.38 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.018486 | 0.018486 | 0.018486 | 0.0 | 0.17 Other | | 1.037 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965708 -455.04718 -455.04718 323.79365 -434.35514 -21.942736 1427.6788 -455.04718 0 965800 -455.05125 -455.05125 -18.549946 -58.091101 -68.208859 70.650121 -455.05125 0 965900 -455.05128 -455.05128 -6.7883137 -25.32784 -6.489213 11.452111 -455.05128 0 966000 -455.05129 -455.05129 -0.65400114 -6.1592107 0.22503178 3.9721755 -455.05129 0 966100 -455.05129 -455.05129 -0.043597502 -0.044420795 -0.055956132 -0.030415578 -455.05129 0 966200 -455.05129 -455.05129 -9.1483966e-05 0.00010072432 -5.3215842e-05 -0.00032196038 -455.05129 0 966300 -455.05129 -455.05129 -1.8453928e-07 -6.4377506e-07 4.0263532e-07 -3.1247811e-07 -455.05129 0 966400 -455.05129 -455.05129 -1.1026567e-08 1.1838831e-08 -1.6138901e-08 -2.8779631e-08 -455.05129 0 966412 -455.05129 -455.05129 -1.7443405e-08 9.3729618e-08 1.7330448e-07 -3.1936431e-07 -455.05129 0 Loop time of 7.02043 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 = -455.04718202 -455.051288437 -455.051288437 Force two-norm initial, final = 1.27342 3.08949e-10 Force max component initial, final = 1.17057 2.61832e-10 Final line search alpha, max atom move = 1 2.61832e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.887 | 5.887 | 5.887 | 0.0 | 83.86 Neigh | 0.38841 | 0.38841 | 0.38841 | 0.0 | 5.53 Comm | 0.22957 | 0.22957 | 0.22957 | 0.0 | 3.27 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0013649 | 0.0013649 | 0.0013649 | 0.0 | 0.02 Other | | 0.5138 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966412 -454.96135 -454.96135 195.68458 -372.29939 -59.949292 1019.3024 -454.96135 0 966500 -454.96334 -454.96334 6.3858392 -1.6813654 -2.7662707 23.605154 -454.96334 0 966600 -454.96337 -454.96337 3.2659012 0.96970531 9.4074603 -0.57946204 -454.96337 0 966700 -454.96337 -454.96337 -3.0969428 -1.1580746 -4.2293317 -3.9034219 -454.96337 0 966800 -454.96337 -454.96337 0.13507788 -0.39059967 0.4782355 0.31759781 -454.96337 0 966870 -454.96337 -454.96337 0.004763623 0.019813865 -0.0053615806 -0.00016141574 -454.96337 0 Loop time of 4.72892 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 = -454.961347666 -454.963368213 -454.963368213 Force two-norm initial, final = 0.929175 1.85012e-05 Force max component initial, final = 0.835984 1.62545e-05 Final line search alpha, max atom move = 1 1.62545e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7731 | 3.7731 | 3.7731 | 0.0 | 79.79 Neigh | 0.38757 | 0.38757 | 0.38757 | 0.0 | 8.20 Comm | 0.24574 | 0.24574 | 0.24574 | 0.0 | 5.20 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.02 Other | | 0.3214 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24961 ave 24961 max 24961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24961 Ave neighs/atom = 215.181 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966870 -454.90272 -454.90272 132.71628 -252.73281 -40.920117 691.80177 -454.90272 0 966900 -454.90361 -454.90361 -1.7210033 -5.2519475 -16.360363 16.4493 -454.90361 0 967000 -454.90366 -454.90366 -0.67641448 -3.4171122 2.0224834 -0.63461461 -454.90366 0 967100 -454.90366 -454.90366 1.5128392 1.9499997 0.0089743438 2.5795437 -454.90366 0 967200 -454.90366 -454.90366 -0.42954384 -0.1405185 0.58358519 -1.7316982 -454.90366 0 967300 -454.90366 -454.90366 -0.0066522109 0.0058357331 0.02335212 -0.049144485 -454.90366 0 967400 -454.90366 -454.90366 -8.8711295e-06 8.0003011e-06 -2.783721e-05 -6.7764799e-06 -454.90366 0 967411 -454.90366 -454.90366 7.41222e-06 9.7379213e-06 1.3137824e-05 -6.3908522e-07 -454.90366 0 Loop time of 5.2544 on 1 procs for 541 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.902719895 -454.903658023 -454.903658023 Force two-norm initial, final = 0.630766 1.42799e-08 Force max component initial, final = 0.567471 1.07776e-08 Final line search alpha, max atom move = 1 1.07776e-08 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.521 | 4.521 | 4.521 | 0.0 | 86.04 Neigh | 0.22175 | 0.22175 | 0.22175 | 0.0 | 4.22 Comm | 0.10412 | 0.10412 | 0.10412 | 0.0 | 1.98 Output | 0.016507 | 0.016507 | 0.016507 | 0.0 | 0.31 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.02 Other | | 0.39 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24961 ave 24961 max 24961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24961 Ave neighs/atom = 215.181 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967411 -454.87275 -454.87275 67.897606 -125.84605 -24.623447 354.16231 -454.87275 0 967500 -454.87301 -454.87301 -2.3486984 12.576054 -1.5943426 -18.027807 -454.87301 0 967600 -454.87301 -454.87301 -1.1122113 -2.909627 -0.68540844 0.25840149 -454.87301 0 967700 -454.87301 -454.87301 -0.41345123 -0.79542268 -1.1689183 0.72398731 -454.87301 0 967800 -454.87301 -454.87301 0.26049889 0.2204084 0.28282657 0.2782617 -454.87301 0 967900 -454.87301 -454.87301 2.540151e-05 0.00019163723 0.00012767694 -0.00024310963 -454.87301 0 968000 -454.87301 -454.87301 -2.6441336e-06 1.3684312e-05 -8.3647258e-06 -1.3251988e-05 -454.87301 0 968029 -454.87301 -454.87301 -3.8172848e-07 4.9458372e-06 7.3107855e-07 -6.8221012e-06 -454.87301 0 Loop time of 5.97913 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 = -454.87275196 -454.873010751 -454.873010751 Force two-norm initial, final = 0.322767 7.09594e-09 Force max component initial, final = 0.290543 5.59651e-09 Final line search alpha, max atom move = 1 5.59651e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1476 | 5.1476 | 5.1476 | 0.0 | 86.09 Neigh | 0.21461 | 0.21461 | 0.21461 | 0.0 | 3.59 Comm | 0.20569 | 0.20569 | 0.20569 | 0.0 | 3.44 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.02157 | 0.02157 | 0.02157 | 0.0 | 0.36 Other | | 0.3895 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24961 ave 24961 max 24961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24961 Ave neighs/atom = 215.181 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968029 -454.8718 -454.8718 2.6619825 3.7673217 -9.761008 13.979634 -454.8718 0 968100 -454.87182 -454.87182 0.058601258 -1.4946006 0.57038513 1.1000192 -454.87182 0 968200 -454.87182 -454.87182 -0.038376422 0.04402651 -0.033548698 -0.12560708 -454.87182 0 968290 -454.87182 -454.87182 -0.011051485 -0.029346647 0.015575745 -0.019383554 -454.87182 0 Loop time of 2.46938 on 1 procs for 261 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.871803913 -454.871821123 -454.871821123 Force two-norm initial, final = 0.0280104 3.34164e-05 Force max component initial, final = 0.0114691 2.40763e-05 Final line search alpha, max atom move = 1 2.40763e-05 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2006 | 2.2006 | 2.2006 | 0.0 | 89.12 Neigh | 0.0067761 | 0.0067761 | 0.0067761 | 0.0 | 0.27 Comm | 0.083496 | 0.083496 | 0.083496 | 0.0 | 3.38 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.02 Other | | 0.1779 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968290 -454.89987 -454.89987 -61.765998 131.84934 4.9200187 -322.06735 -454.89987 0 968300 -454.90003 -454.90003 29.977496 58.369047 -86.34732 117.91076 -454.90003 0 968400 -454.90009 -454.90009 -5.3575357 -7.3837718 0.20255965 -8.891395 -454.90009 0 968500 -454.90009 -454.90009 1.2540232 2.7664864 3.8069766 -2.8113934 -454.90009 0 968600 -454.90009 -454.90009 0.37389884 0.95904972 -1.0649517 1.2275985 -454.90009 0 968700 -454.90009 -454.90009 -0.037968424 -0.044818293 -0.031191885 -0.037895095 -454.90009 0 968712 -454.90009 -454.90009 0.014949088 0.0095016743 0.040658553 -0.0053129646 -454.90009 0 Loop time of 4.19313 on 1 procs for 422 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 = -454.899870799 -454.900091275 -454.900091275 Force two-norm initial, final = 0.297931 6.49862e-05 Force max component initial, final = 0.264228 3.33557e-05 Final line search alpha, max atom move = 1 3.33557e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3624 | 3.3624 | 3.3624 | 0.0 | 80.19 Neigh | 0.25531 | 0.25531 | 0.25531 | 0.0 | 6.09 Comm | 0.2169 | 0.2169 | 0.2169 | 0.0 | 5.17 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.021267 | 0.021267 | 0.021267 | 0.0 | 0.51 Other | | 0.337 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968712 -454.95658 -454.95658 -124.15591 254.4763 20.618167 -647.5622 -454.95658 0 968800 -454.95742 -454.95742 -0.32394158 9.5446534 7.3626094 -17.879088 -454.95742 0 968900 -454.95743 -454.95743 3.9960611 3.4464017 1.0371256 7.504656 -454.95743 0 969000 -454.95743 -454.95743 0.015887562 0.057434284 -0.029963148 0.020191549 -454.95743 0 969100 -454.95743 -454.95743 -0.023570043 -0.079358126 -0.04948005 0.058128047 -454.95743 0 969200 -454.95743 -454.95743 -0.00010762144 -4.3926875e-05 -0.00012905051 -0.00014988694 -454.95743 0 969293 -454.95743 -454.95743 1.9093505e-07 6.1120506e-07 2.3727758e-07 -2.7567749e-07 -454.95743 0 Loop time of 5.83844 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 = -454.956581874 -454.957432705 -454.957432705 Force two-norm initial, final = 0.594755 9.05461e-10 Force max component initial, final = 0.531242 5.0133e-10 Final line search alpha, max atom move = 1 5.0133e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8925 | 4.8925 | 4.8925 | 0.0 | 83.80 Neigh | 0.43441 | 0.43441 | 0.43441 | 0.0 | 7.44 Comm | 0.15761 | 0.15761 | 0.15761 | 0.0 | 2.70 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.02 Other | | 0.3526 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969293 -455.04114 -455.04114 -183.34617 367.44595 38.491851 -955.97632 -455.04114 0 969300 -455.04243 -455.04243 55.225788 -44.85862 117.06096 93.475027 -455.04243 0 969400 -455.04299 -455.04299 0.38855359 -7.2237746 -1.8977413 10.287177 -455.04299 0 969500 -455.043 -455.043 4.5729114 6.9717744 5.4211618 1.3257979 -455.043 0 969600 -455.043 -455.043 0.0019139628 0.031743197 -0.010178566 -0.015822743 -455.043 0 969638 -455.043 -455.043 0.090800924 0.033785719 0.13001352 0.10860353 -455.043 0 Loop time of 3.48332 on 1 procs for 345 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 = -455.04113996 -455.04300464 -455.04300464 Force two-norm initial, final = 0.875676 0.000143043 Force max component initial, final = 0.784176 0.000106637 Final line search alpha, max atom move = 1 0.000106637 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8583 | 2.8583 | 2.8583 | 0.0 | 82.06 Neigh | 0.19261 | 0.19261 | 0.19261 | 0.0 | 5.53 Comm | 0.11894 | 0.11894 | 0.11894 | 0.0 | 3.41 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.02 Other | | 0.3126 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24985 ave 24985 max 24985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24985 Ave neighs/atom = 215.388 Neighbor list builds = 50 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969638 -455.15382 -455.15382 -369.2227 357.71366 54.320647 -1519.7024 -455.15382 0 969700 -455.15791 -455.15791 -13.277924 -125.50752 -10.49787 96.171615 -455.15791 0 969800 -455.158 -455.158 -17.32581 -34.209321 -24.475853 6.7077451 -455.158 0 969900 -455.15801 -455.15801 -0.32099584 0.4448538 -2.9949021 1.5870608 -455.15801 0 970000 -455.15801 -455.15801 -0.45683702 -0.77452462 -0.52230797 -0.073678457 -455.15801 0 970100 -455.15801 -455.15801 0.072852003 0.18678321 0.0068228178 0.024949979 -455.15801 0 970200 -455.15801 -455.15801 -0.00086581276 -0.0014085647 0.00063843522 -0.0018273088 -455.15801 0 970230 -455.15801 -455.15801 -1.0070662e-05 -2.4554854e-05 -7.6008514e-06 1.943719e-06 -455.15801 0 Loop time of 6.17772 on 1 procs for 592 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.153821484 -455.158013416 -455.158013416 Force two-norm initial, final = 1.32429 7.92311e-08 Force max component initial, final = 1.24641 2.22699e-08 Final line search alpha, max atom move = 1 2.22699e-08 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9884 | 4.9884 | 4.9884 | 0.0 | 80.75 Neigh | 0.55189 | 0.55189 | 0.55189 | 0.0 | 8.93 Comm | 0.19756 | 0.19756 | 0.19756 | 0.0 | 3.20 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.02 Other | | 0.4385 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24978 ave 24978 max 24978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24978 Ave neighs/atom = 215.328 Neighbor list builds = 130 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970230 -455.29652 -455.29652 -494.32591 333.49554 70.41804 -1886.8913 -455.29652 0 970300 -455.30247 -455.30247 -94.390505 -116.48593 -72.150837 -94.534747 -455.30247 0 970400 -455.30272 -455.30272 -3.8108998 -13.084977 -1.5184656 3.1707434 -455.30272 0 970500 -455.30273 -455.30273 -1.8416808 -3.4493603 -7.0354014 4.9597194 -455.30273 0 970600 -455.30273 -455.30273 -5.3842579 -10.029362 1.7509897 -7.8744009 -455.30273 0 970700 -455.30273 -455.30273 -0.13769429 0.87527052 -1.0648861 -0.22346727 -455.30273 0 970800 -455.30273 -455.30273 -0.21415967 -0.23070468 0.074746099 -0.48652043 -455.30273 0 970900 -455.30273 -455.30273 -0.16694234 0.11811289 -0.52488145 -0.094058457 -455.30273 0 971000 -455.30273 -455.30273 -0.46154344 -0.22302446 -0.6604728 -0.50113306 -455.30273 0 971100 -455.30273 -455.30273 0.00057581734 -9.2085953e-06 -0.00050375334 0.0022404139 -455.30273 0 971200 -455.30273 -455.30273 2.6077667e-05 -5.5668331e-05 0.00060392337 -0.00047002204 -455.30273 0 971252 -455.30273 -455.30273 -5.7746183e-06 1.1804678e-05 -3.0063246e-05 9.3471282e-07 -455.30273 0 Loop time of 10.1187 on 1 procs for 1022 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 = -455.296523661 -455.302732613 -455.302732613 Force two-norm initial, final = 1.62476 2.91636e-08 Force max component initial, final = 1.54711 2.46413e-08 Final line search alpha, max atom move = 1 2.46413e-08 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2209 | 8.2209 | 8.2209 | 0.0 | 81.24 Neigh | 0.61502 | 0.61502 | 0.61502 | 0.0 | 6.08 Comm | 0.41036 | 0.41036 | 0.41036 | 0.0 | 4.06 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.0019977 | 0.0019977 | 0.0019977 | 0.0 | 0.02 Other | | 0.8701 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24978 ave 24978 max 24978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24978 Ave neighs/atom = 215.328 Neighbor list builds = 112 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971252 -455.46642 -455.46642 -486.23299 321.29502 102.9673 -1882.9613 -455.46642 0 971300 -455.47324 -455.47324 0.13798424 198.53785 -160.04465 -38.079242 -455.47324 0 971400 -455.47358 -455.47358 1.1298292 -0.49612877 -0.53575395 4.4213702 -455.47358 0 971500 -455.47358 -455.47358 -0.052613119 -0.41445503 -1.0377205 1.2943362 -455.47358 0 971600 -455.47358 -455.47358 0.0092676111 1.1265284 -0.0052019671 -1.0935236 -455.47358 0 971700 -455.47358 -455.47358 0.00069278013 0.0064235625 -0.0058504535 0.0015052314 -455.47358 0 971800 -455.47358 -455.47358 4.3554054e-05 -3.3115461e-05 4.5646116e-05 0.00011813151 -455.47358 0 971900 -455.47358 -455.47358 -2.0894507e-08 2.7511246e-07 -1.0966406e-07 -2.2813192e-07 -455.47358 0 972000 -455.47358 -455.47358 3.1032517e-09 3.6478372e-08 -1.4880561e-08 -1.2288056e-08 -455.47358 0 972100 -455.47358 -455.47358 -8.7421223e-09 2.2539974e-09 -2.8323697e-09 -2.5647995e-08 -455.47358 0 972200 -455.47358 -455.47358 6.1382192e-10 -3.1805965e-10 2.5134377e-11 2.134391e-09 -455.47358 0 972300 -455.47358 -455.47358 6.9033998e-09 6.7190917e-09 5.3766479e-09 8.61446e-09 -455.47358 0 972400 -455.47358 -455.47358 1.6649224e-09 2.942562e-09 -1.4575229e-10 2.1979575e-09 -455.47358 0 972405 -455.47358 -455.47358 8.7268473e-10 -7.1170664e-11 8.9352488e-10 1.7957e-09 -455.47358 0 Loop time of 11.0154 on 1 procs for 1153 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 = -455.466415812 -455.473579726 -455.473579726 Force two-norm initial, final = 1.63542 2.39364e-12 Force max component initial, final = 1.54331 1.47187e-12 Final line search alpha, max atom move = 1 1.47187e-12 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4525 | 9.4525 | 9.4525 | 0.0 | 85.81 Neigh | 0.2543 | 0.2543 | 0.2543 | 0.0 | 2.31 Comm | 0.33515 | 0.33515 | 0.33515 | 0.0 | 3.04 Output | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.00 Modify | 0.0021892 | 0.0021892 | 0.0021892 | 0.0 | 0.02 Other | | 0.9707 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24982 ave 24982 max 24982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24982 Ave neighs/atom = 215.362 Neighbor list builds = 51 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972405 -455.65769 -455.65769 -498.1403 443.41226 45.498756 -1983.3319 -455.65769 0 972500 -455.66595 -455.66595 -54.609029 -46.467721 -104.02068 -13.33869 -455.66595 0 972600 -455.66614 -455.66614 -1.7096301 3.8202166 3.5343672 -12.483474 -455.66614 0 972700 -455.66614 -455.66614 0.33325915 0.96825568 -0.44490732 0.47642911 -455.66614 0 972800 -455.66614 -455.66614 -0.65575255 -1.1175256 -0.093427057 -0.756305 -455.66614 0 972900 -455.66614 -455.66614 -0.30941663 -0.69764815 -0.02783222 -0.20276952 -455.66614 0 973000 -455.66614 -455.66614 -0.16113498 -0.38444363 0.011461062 -0.11042237 -455.66614 0 973100 -455.66614 -455.66614 -0.071667728 0.02245984 -0.013196099 -0.22426692 -455.66614 0 973200 -455.66614 -455.66614 -0.046393826 -0.0912592 0.03491888 -0.082841158 -455.66614 0 973300 -455.66614 -455.66614 -0.00099427399 -0.0014312107 -0.0014877134 -6.3897869e-05 -455.66614 0 973400 -455.66614 -455.66614 -1.4957649e-06 -9.9140399e-07 -8.1543184e-06 4.6584276e-06 -455.66614 0 973500 -455.66614 -455.66614 2.2552463e-07 3.5476266e-07 3.2652482e-07 -4.7135751e-09 -455.66614 0 973564 -455.66614 -455.66614 2.2731065e-08 1.9983119e-08 4.1767239e-08 6.4428364e-09 -455.66614 0 Loop time of 11.5342 on 1 procs for 1159 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 = -455.65769065 -455.666138674 -455.666138674 Force two-norm initial, final = 1.74237 3.86538e-11 Force max component initial, final = 1.62497 3.42107e-11 Final line search alpha, max atom move = 1 3.42107e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6304 | 9.6304 | 9.6304 | 0.0 | 83.49 Neigh | 0.47993 | 0.47993 | 0.47993 | 0.0 | 4.16 Comm | 0.38165 | 0.38165 | 0.38165 | 0.0 | 3.31 Output | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.00 Modify | 0.0022879 | 0.0022879 | 0.0022879 | 0.0 | 0.02 Other | | 1.04 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 120 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973564 -455.86347 -455.86347 -428.72707 564.61918 200.43268 -2051.2331 -455.86347 0 973600 -455.87208 -455.87208 -52.063216 -232.34309 -47.218634 123.37208 -455.87208 0 973700 -455.8728 -455.8728 1.5475286 5.350932 6.2381532 -6.9464993 -455.8728 0 973800 -455.8728 -455.8728 1.2079994 0.25313555 0.32203203 3.0488306 -455.8728 0 973900 -455.8728 -455.8728 -0.27016916 -1.0457059 -0.50598046 0.74117892 -455.8728 0 974000 -455.87281 -455.87281 -2.5504629 -1.7174178 -5.2845214 -0.64944961 -455.87281 0 974100 -455.87281 -455.87281 0.013443272 -0.071838214 0.033606212 0.078561818 -455.87281 0 974200 -455.87281 -455.87281 -0.0028364858 0.014590945 -0.01146551 -0.011634893 -455.87281 0 974300 -455.87281 -455.87281 -0.00010902983 -0.00035546787 -0.00066947526 0.00069785366 -455.87281 0 974340 -455.87281 -455.87281 -0.0012735322 -0.0027871515 -0.0027175912 0.0016841462 -455.87281 0 Loop time of 7.62597 on 1 procs for 776 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.863474003 -455.87280571 -455.87280571 Force two-norm initial, final = 1.83025 3.85386e-06 Force max component initial, final = 1.68 2.28149e-06 Final line search alpha, max atom move = 1 2.28149e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0158 | 6.0158 | 6.0158 | 0.0 | 78.89 Neigh | 0.28093 | 0.28093 | 0.28093 | 0.0 | 3.68 Comm | 0.38709 | 0.38709 | 0.38709 | 0.0 | 5.08 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0015233 | 0.0015233 | 0.0015233 | 0.0 | 0.02 Other | | 0.9403 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974340 -456.07448 -456.07448 -432.64373 506.75619 262.50095 -2067.1883 -456.07448 0 974400 -456.08411 -456.08411 -12.49544 -3.2455681 -27.234051 -7.0067003 -456.08411 0 974500 -456.08426 -456.08426 0.75984719 0.24039078 -0.073916771 2.1130676 -456.08426 0 974600 -456.08426 -456.08426 2.5184663 8.0085445 1.3866061 -1.8397517 -456.08426 0 974700 -456.08426 -456.08426 -0.26499206 -0.22013188 -0.27183728 -0.30300701 -456.08426 0 974800 -456.08426 -456.08426 -0.00039835695 -0.00071256887 -0.0013519255 0.00086942351 -456.08426 0 974885 -456.08426 -456.08426 1.5986122e-06 1.3676321e-05 -1.8751091e-05 9.8706067e-06 -456.08426 0 Loop time of 5.51375 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 = -456.074477469 -456.084258426 -456.084258426 Force two-norm initial, final = 1.83878 2.67356e-08 Force max component initial, final = 1.69253 1.53481e-08 Final line search alpha, max atom move = 1 1.53481e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5132 | 4.5132 | 4.5132 | 0.0 | 81.85 Neigh | 0.34964 | 0.34964 | 0.34964 | 0.0 | 6.34 Comm | 0.25773 | 0.25773 | 0.25773 | 0.0 | 4.67 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.02 Other | | 0.3919 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974885 -456.28119 -456.28119 -416.98527 402.34173 336.22961 -1989.5272 -456.28119 0 974900 -456.28891 -456.28891 141.87914 507.86067 69.382549 -151.60579 -456.28891 0 975000 -456.29049 -456.29049 4.2235638 19.123226 -13.195749 6.7432146 -456.29049 0 975100 -456.29053 -456.29053 2.0059419 -3.242976 0.15090819 9.1098937 -456.29053 0 975200 -456.29054 -456.29054 0.16668328 0.26806771 0.43126982 -0.19928771 -456.29054 0 975300 -456.29054 -456.29054 0.20049888 -0.11545082 0.53125542 0.18569204 -456.29054 0 975400 -456.29054 -456.29054 -0.029415176 -0.2193921 0.14932935 -0.018182775 -456.29054 0 975500 -456.29054 -456.29054 -0.0016617593 0.00068025155 -0.00178014 -0.0038853894 -456.29054 0 975600 -456.29054 -456.29054 0.00024569984 -0.0053264574 0.0023074613 0.0037560957 -456.29054 0 975698 -456.29054 -456.29054 -2.4303365e-06 -2.3364718e-06 -2.7197041e-06 -2.2348336e-06 -456.29054 0 Loop time of 8.03317 on 1 procs for 813 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 = -456.281186275 -456.290535167 -456.290535167 Force two-norm initial, final = 1.76611 3.46278e-09 Force max component initial, final = 1.62844 2.22539e-09 Final line search alpha, max atom move = 1 2.22539e-09 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4171 | 6.4171 | 6.4171 | 0.0 | 79.88 Neigh | 0.40198 | 0.40198 | 0.40198 | 0.0 | 5.00 Comm | 0.39785 | 0.39785 | 0.39785 | 0.0 | 4.95 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.054675 | 0.054675 | 0.054675 | 0.0 | 0.68 Other | | 0.7613 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25073 ave 25073 max 25073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25073 Ave neighs/atom = 216.147 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975698 -456.47222 -456.47222 -379.53515 251.66386 420.3755 -1810.6448 -456.47222 0 975700 -456.47287 -456.47287 -470.98127 -630.64674 -680.87306 -101.42401 -456.47287 0 975800 -456.48003 -456.48003 76.244193 7.4521222 39.327849 181.95261 -456.48003 0 975900 -456.48019 -456.48019 6.1579258 8.9584828 2.1138491 7.4014455 -456.48019 0 976000 -456.4802 -456.4802 1.2348822 -1.8814035 2.4272492 3.158801 -456.4802 0 976100 -456.4802 -456.4802 -0.16171999 -2.2913451 1.6013615 0.20482369 -456.4802 0 976200 -456.4802 -456.4802 -0.017218883 -0.029539906 -0.013608934 -0.0085078088 -456.4802 0 976300 -456.4802 -456.4802 -0.00022938255 0.00012993031 -0.0019755981 0.0011575201 -456.4802 0 976400 -456.4802 -456.4802 -5.9402744e-06 -4.8822524e-06 -9.3288352e-06 -3.6097355e-06 -456.4802 0 976500 -456.4802 -456.4802 -1.2957478e-08 2.4232806e-08 -3.6546403e-09 -5.9450601e-08 -456.4802 0 976555 -456.4802 -456.4802 -1.6100256e-09 -5.7236974e-09 4.8404275e-09 -3.9468068e-09 -456.4802 0 Loop time of 9.07891 on 1 procs for 857 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.472221084 -456.480203084 -456.480203084 Force two-norm initial, final = 1.61137 1.54558e-11 Force max component initial, final = 1.4816 4.68164e-12 Final line search alpha, max atom move = 1 4.68164e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7784 | 6.7784 | 6.7784 | 0.0 | 74.66 Neigh | 0.94704 | 0.94704 | 0.94704 | 0.0 | 10.43 Comm | 0.46228 | 0.46228 | 0.46228 | 0.0 | 5.09 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.021954 | 0.021954 | 0.021954 | 0.0 | 0.24 Other | | 0.8689 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4786 ave 4786 max 4786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 220 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976555 -456.63606 -456.63606 -289.83282 138.99963 457.01632 -1465.5144 -456.63606 0 976600 -456.64167 -456.64167 -30.735951 -38.769375 -9.624838 -43.813641 -456.64167 0 976700 -456.64195 -456.64195 -1.3405487 -1.9645632 -1.2399617 -0.81712138 -456.64195 0 976800 -456.64195 -456.64195 -1.5196328 -3.7163693 -0.19036286 -0.65216622 -456.64195 0 976900 -456.64195 -456.64195 -1.1630706 -2.0830535 -1.9296513 0.52349292 -456.64195 0 977000 -456.64195 -456.64195 0.016561943 -0.097157108 0.014839901 0.13200304 -456.64195 0 977100 -456.64195 -456.64195 0.028721867 0.052234231 0.075917459 -0.041986088 -456.64195 0 977200 -456.64195 -456.64195 0.17419012 0.084214503 0.18161512 0.25674073 -456.64195 0 977225 -456.64195 -456.64195 -0.018295066 0.0097334034 -0.029612106 -0.035006494 -456.64195 0 Loop time of 6.68759 on 1 procs for 670 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 = -456.636059947 -456.641948897 -456.641948897 Force two-norm initial, final = 1.32859 4.37351e-05 Force max component initial, final = 1.19889 2.86428e-05 Final line search alpha, max atom move = 1 2.86428e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5591 | 5.5591 | 5.5591 | 0.0 | 83.13 Neigh | 0.31833 | 0.31833 | 0.31833 | 0.0 | 4.76 Comm | 0.25955 | 0.25955 | 0.25955 | 0.0 | 3.88 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.017761 | 0.017761 | 0.017761 | 0.0 | 0.27 Other | | 0.5326 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977225 -456.76404 -456.76404 -155.84419 7.7098454 617.15599 -1092.3984 -456.76404 0 977300 -456.76732 -456.76732 4.865848 12.030462 3.3282568 -0.76117488 -456.76732 0 977400 -456.76736 -456.76736 0.78770983 2.7427563 1.9319639 -2.3115907 -456.76736 0 977500 -456.76736 -456.76736 3.6490713 4.5633197 5.2377906 1.1461037 -456.76736 0 977600 -456.76736 -456.76736 -0.6819347 -0.34470747 -0.074898572 -1.6261981 -456.76736 0 977700 -456.76736 -456.76736 0.27480457 0.51088085 0.10178909 0.21174379 -456.76736 0 977800 -456.76736 -456.76736 -0.26544685 -0.2559214 0.020767346 -0.56118648 -456.76736 0 977900 -456.76736 -456.76736 0.0090926448 0.12936985 -0.12408659 0.021994677 -456.76736 0 978000 -456.76736 -456.76736 -0.099689323 -0.16741877 -0.037366456 -0.094282745 -456.76736 0 978100 -456.76736 -456.76736 2.6110212e-06 -1.9721601e-06 -2.2784299e-06 1.2083654e-05 -456.76736 0 978200 -456.76736 -456.76736 -8.2843525e-07 -1.8194483e-06 -2.3562064e-06 1.6903489e-06 -456.76736 0 978222 -456.76736 -456.76736 2.0068945e-07 7.1480394e-08 2.8665992e-07 2.4392805e-07 -456.76736 0 Loop time of 9.70519 on 1 procs for 997 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.764035666 -456.767363642 -456.767363642 Force two-norm initial, final = 1.07495 3.54926e-10 Force max component initial, final = 0.893441 2.34381e-10 Final line search alpha, max atom move = 1 2.34381e-10 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.213 | 8.213 | 8.213 | 0.0 | 84.62 Neigh | 0.32595 | 0.32595 | 0.32595 | 0.0 | 3.36 Comm | 0.32867 | 0.32867 | 0.32867 | 0.0 | 3.39 Output | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.00 Modify | 0.0019498 | 0.0019498 | 0.0019498 | 0.0 | 0.02 Other | | 0.8353 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978222 -456.84935 -456.84935 -43.171339 -123.35918 614.48958 -620.64441 -456.84935 0 978300 -456.85064 -456.85064 2.1727596 2.1975955 4.3433481 -0.022664721 -456.85064 0 978400 -456.85065 -456.85065 -0.49766706 -0.14270093 1.4361486 -2.7864489 -456.85065 0 978500 -456.85065 -456.85065 -1.0853084 -0.8850393 -1.0981618 -1.2727241 -456.85065 0 978600 -456.85065 -456.85065 0.0080325724 0.12493554 -0.0096193187 -0.091218501 -456.85065 0 978700 -456.85065 -456.85065 -0.21315875 -0.23955776 -0.19888441 -0.20103408 -456.85065 0 978800 -456.85065 -456.85065 0.010806213 -0.031637399 0.027116675 0.036939362 -456.85065 0 978900 -456.85065 -456.85065 0.0071092184 0.034373513 0.012041433 -0.025087291 -456.85065 0 978983 -456.85065 -456.85065 -4.1888666e-05 -0.0013483371 0.001423495 -0.00020082387 -456.85065 0 Loop time of 7.3899 on 1 procs for 761 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 = -456.849353441 -456.850651438 -456.850651438 Force two-norm initial, final = 0.750044 3.43985e-06 Force max component initial, final = 0.507557 1.16383e-06 Final line search alpha, max atom move = 1 1.16383e-06 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4118 | 6.4118 | 6.4118 | 0.0 | 86.76 Neigh | 0.31935 | 0.31935 | 0.31935 | 0.0 | 4.32 Comm | 0.21345 | 0.21345 | 0.21345 | 0.0 | 2.89 Output | 0.02068 | 0.02068 | 0.02068 | 0.0 | 0.28 Modify | 0.0014994 | 0.0014994 | 0.0014994 | 0.0 | 0.02 Other | | 0.4231 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978983 -456.88898 -456.88898 14.209325 -357.37708 667.77582 -267.77077 -456.88898 0 979000 -456.88929 -456.88929 33.379524 -12.39714 58.26038 54.27533 -456.88929 0 979100 -456.88933 -456.88933 0.37357804 2.3710644 2.5915924 -3.8419226 -456.88933 0 979200 -456.88933 -456.88933 0.95623819 0.7765563 1.9214043 0.17075396 -456.88933 0 979300 -456.88933 -456.88933 0.14956749 -0.13432863 -0.28250869 0.8655398 -456.88933 0 979400 -456.88933 -456.88933 0.16140714 0.16451914 0.20733913 0.11236315 -456.88933 0 979500 -456.88933 -456.88933 -0.030624066 0.0016842031 -0.028066696 -0.065489704 -456.88933 0 979552 -456.88933 -456.88933 -0.0027837182 -0.00017180082 -0.0068407188 -0.001338635 -456.88933 0 Loop time of 5.49235 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 = -456.888982777 -456.889328235 -456.889328235 Force two-norm initial, final = 0.663664 6.72446e-06 Force max component initial, final = 0.546085 5.5927e-06 Final line search alpha, max atom move = 1 5.5927e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5418 | 4.5418 | 4.5418 | 0.0 | 82.69 Neigh | 0.14284 | 0.14284 | 0.14284 | 0.0 | 2.60 Comm | 0.28045 | 0.28045 | 0.28045 | 0.0 | 5.11 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.02 Other | | 0.5259 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979552 -456.88644 -456.88644 4.1532022 -771.74882 749.53352 34.674902 -456.88644 0 979600 -456.88667 -456.88667 1.8142376 -6.3481465 -0.19056879 11.981428 -456.88667 0 979700 -456.88667 -456.88667 1.6506709 0.77882926 1.3675404 2.8056431 -456.88667 0 979800 -456.88667 -456.88667 0.3044377 -0.1352288 -1.2496294 2.2981713 -456.88667 0 979900 -456.88667 -456.88667 -0.32592043 -0.22483765 -0.46440416 -0.28851948 -456.88667 0 980000 -456.88667 -456.88667 0.039315067 0.0025691703 0.086591713 0.028784319 -456.88667 0 980100 -456.88667 -456.88667 -0.00013176903 -8.4895239e-05 -0.00023870659 -7.1705259e-05 -456.88667 0 980200 -456.88667 -456.88667 0.000104136 9.403395e-05 7.4192027e-05 0.00014418202 -456.88667 0 980251 -456.88667 -456.88667 -5.8374586e-06 -1.8040513e-05 1.1506536e-05 -1.0978399e-05 -456.88667 0 Loop time of 6.58131 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 = -456.886437308 -456.886667573 -456.886667573 Force two-norm initial, final = 0.880742 1.97044e-08 Force max component initial, final = 0.631115 1.47579e-08 Final line search alpha, max atom move = 1 1.47579e-08 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8114 | 5.8114 | 5.8114 | 0.0 | 88.30 Neigh | 0.07047 | 0.07047 | 0.07047 | 0.0 | 1.07 Comm | 0.19512 | 0.19512 | 0.19512 | 0.0 | 2.96 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.00 Modify | 0.0013859 | 0.0013859 | 0.0013859 | 0.0 | 0.02 Other | | 0.5027 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980251 -456.84956 -456.84956 -113.86547 -1041.289 522.03432 177.65826 -456.84956 0 980300 -456.84995 -456.84995 -0.90391514 -1.4141665 -0.64653529 -0.65104363 -456.84995 0 980400 -456.84995 -456.84995 0.027234865 2.5337796 -1.7989574 -0.65311765 -456.84995 0 980500 -456.84995 -456.84995 -0.1064309 0.34175221 -0.47457014 -0.18647478 -456.84995 0 980600 -456.84995 -456.84995 0.33248004 0.49666452 -0.41087345 0.91164904 -456.84995 0 980700 -456.84995 -456.84995 0.0028323398 0.0012965775 0.0010404176 0.0061600242 -456.84995 0 980800 -456.84995 -456.84995 3.8720241e-05 0.00015629795 0.00010230998 -0.0001424472 -456.84995 0 980900 -456.84995 -456.84995 3.6534817e-06 2.0430912e-06 2.8210622e-06 6.0962916e-06 -456.84995 0 981000 -456.84995 -456.84995 1.0600121e-05 1.5005985e-05 1.3999095e-05 2.7952839e-06 -456.84995 0 981069 -456.84995 -456.84995 5.9273149e-08 -9.2950043e-08 2.3455773e-07 3.621176e-08 -456.84995 0 Loop time of 7.71032 on 1 procs for 818 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.849562288 -456.849954915 -456.849954915 Force two-norm initial, final = 0.967169 2.09231e-10 Force max component initial, final = 0.851539 1.91753e-10 Final line search alpha, max atom move = 1 1.91753e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6451 | 6.6451 | 6.6451 | 0.0 | 86.18 Neigh | 0.094726 | 0.094726 | 0.094726 | 0.0 | 1.23 Comm | 0.2835 | 0.2835 | 0.2835 | 0.0 | 3.68 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.02198 | 0.02198 | 0.02198 | 0.0 | 0.29 Other | | 0.6648 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981069 -456.79019 -456.79019 -4.0984996 -962.42904 537.82078 412.31276 -456.79019 0 981100 -456.79096 -456.79096 -29.171194 -3.7788224 -67.358183 -16.376576 -456.79096 0 981200 -456.791 -456.791 -2.4265908 -0.20246731 2.03192 -9.1092252 -456.791 0 981300 -456.79101 -456.79101 -2.7217896 -1.5470626 -3.5898142 -3.028492 -456.79101 0 981400 -456.79101 -456.79101 0.58884441 -0.29799857 0.47991032 1.5846215 -456.79101 0 981500 -456.79101 -456.79101 -0.28408321 0.24384336 -0.67453407 -0.42155891 -456.79101 0 981600 -456.79101 -456.79101 -0.043617945 0.076647792 -0.13596033 -0.071541295 -456.79101 0 981700 -456.79101 -456.79101 0.0098990905 -0.054741626 0.039627078 0.04481182 -456.79101 0 981778 -456.79101 -456.79101 0.0034958713 -0.078596464 0.14680939 -0.057725313 -456.79101 0 Loop time of 6.90374 on 1 procs for 709 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.790185477 -456.791006035 -456.791006035 Force two-norm initial, final = 0.974034 0.000144672 Force max component initial, final = 0.787001 0.00012002 Final line search alpha, max atom move = 1 0.00012002 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7263 | 5.7263 | 5.7263 | 0.0 | 82.95 Neigh | 0.23532 | 0.23532 | 0.23532 | 0.0 | 3.41 Comm | 0.25612 | 0.25612 | 0.25612 | 0.0 | 3.71 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.017716 | 0.017716 | 0.017716 | 0.0 | 0.26 Other | | 0.668 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981778 -456.71863 -456.71863 150.13651 -863.12047 634.27351 679.25649 -456.71863 0 981800 -456.71982 -456.71982 -3.1993637 -0.75999545 -4.133091 -4.7050047 -456.71982 0 981900 -456.71992 -456.71992 -0.3897297 0.11639183 -0.58333084 -0.7022501 -456.71992 0 982000 -456.71992 -456.71992 -1.246122 -0.85871619 -0.90951825 -1.9701316 -456.71992 0 982082 -456.71992 -456.71992 0.024643128 0.011514525 0.035729409 0.02668545 -456.71992 0 Loop time of 3.2287 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 = -456.718632126 -456.719922359 -456.719922359 Force two-norm initial, final = 1.05412 4.339e-05 Force max component initial, final = 0.705793 2.92121e-05 Final line search alpha, max atom move = 1 2.92121e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5442 | 2.5442 | 2.5442 | 0.0 | 78.80 Neigh | 0.32839 | 0.32839 | 0.32839 | 0.0 | 10.17 Comm | 0.1143 | 0.1143 | 0.1143 | 0.0 | 3.54 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.00 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.02 Other | | 0.2411 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982082 -456.64542 -456.64542 156.84558 -738.93719 510.35435 699.11958 -456.64542 0 982100 -456.64652 -456.64652 33.423262 47.351494 -22.838187 75.756481 -456.64652 0 982200 -456.64668 -456.64668 -0.99537199 -2.2745583 -2.8393116 2.1277539 -456.64668 0 982300 -456.64669 -456.64669 0.70077472 -0.35320439 0.46445418 1.9910744 -456.64669 0 982400 -456.64669 -456.64669 -0.89683259 -1.5020487 -0.038652948 -1.1497962 -456.64669 0 982500 -456.64669 -456.64669 -0.012821789 -0.017362028 -0.010761303 -0.010342037 -456.64669 0 982600 -456.64669 -456.64669 -1.0786563e-05 0.00022803088 -0.00018815225 -7.2238318e-05 -456.64669 0 982700 -456.64669 -456.64669 -5.1791128e-07 -2.6917313e-06 9.1614133e-07 2.2185609e-07 -456.64669 0 982800 -456.64669 -456.64669 7.0733534e-09 1.6071359e-09 1.7767189e-08 1.8457357e-09 -456.64669 0 982802 -456.64669 -456.64669 5.4977418e-09 1.181239e-08 -8.7919763e-09 1.3472812e-08 -456.64669 0 Loop time of 7.02915 on 1 procs for 720 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.64541929 -456.646687821 -456.646687821 Force two-norm initial, final = 0.950256 1.86083e-11 Force max component initial, final = 0.604298 1.10169e-11 Final line search alpha, max atom move = 1 1.10169e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9362 | 5.9362 | 5.9362 | 0.0 | 84.45 Neigh | 0.23905 | 0.23905 | 0.23905 | 0.0 | 3.40 Comm | 0.26026 | 0.26026 | 0.26026 | 0.0 | 3.70 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0013702 | 0.0013702 | 0.0013702 | 0.0 | 0.02 Other | | 0.592 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 57 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982802 -456.58062 -456.58062 139.05374 -618.23161 401.05536 634.33747 -456.58062 0 982900 -456.58161 -456.58161 -6.4395869 9.7588009 -7.3372178 -21.740344 -456.58161 0 983000 -456.58162 -456.58162 0.5897423 0.17136243 -6.0769937 7.6748581 -456.58162 0 983100 -456.58162 -456.58162 -1.2836533 4.2071817 -2.7441216 -5.31402 -456.58162 0 983200 -456.58162 -456.58162 -0.10762209 0.11904913 -0.14309888 -0.29881651 -456.58162 0 983300 -456.58162 -456.58162 0.015197298 0.010503842 0.013988649 0.021099402 -456.58162 0 983364 -456.58162 -456.58162 0.00020385394 0.00025639077 -0.0077159875 0.0080711585 -456.58162 0 Loop time of 5.5833 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 = -456.580618879 -456.581622366 -456.581622366 Force two-norm initial, final = 0.813578 9.17355e-06 Force max component initial, final = 0.518804 6.60058e-06 Final line search alpha, max atom move = 1 6.60058e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4699 | 4.4699 | 4.4699 | 0.0 | 80.06 Neigh | 0.34174 | 0.34174 | 0.34174 | 0.0 | 6.12 Comm | 0.26611 | 0.26611 | 0.26611 | 0.0 | 4.77 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.02 Other | | 0.5043 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983364 -456.52891 -456.52891 -45.296417 -544.07694 241.01577 167.17192 -456.52891 0 983400 -456.52936 -456.52936 -15.799528 -14.194523 -16.983408 -16.220654 -456.52936 0 983500 -456.52939 -456.52939 -1.2657303 -7.5728174 0.35183776 3.4237887 -456.52939 0 983600 -456.5294 -456.5294 -3.4251886 -2.8976107 -2.6455811 -4.7323741 -456.5294 0 983700 -456.52941 -456.52941 1.2912887 0.57823054 2.4706538 0.82498175 -456.52941 0 983800 -456.52941 -456.52941 0.022273841 0.049952103 -0.017683487 0.034552907 -456.52941 0 983900 -456.52941 -456.52941 0.00040754517 0.00053413251 0.00053069699 0.00015780601 -456.52941 0 984000 -456.52941 -456.52941 1.5511015e-06 -7.3013848e-06 7.1671285e-06 4.7875608e-06 -456.52941 0 984100 -456.52941 -456.52941 -1.5820994e-08 -8.0147186e-09 -3.5205124e-08 -4.2431396e-09 -456.52941 0 984200 -456.52941 -456.52941 -3.9443069e-08 -6.1554451e-08 -4.6613313e-08 -1.0161444e-08 -456.52941 0 984216 -456.52941 -456.52941 -1.0821018e-08 -6.0058247e-09 -2.0580986e-08 -5.8762423e-09 -456.52941 0 Loop time of 8.26566 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 = -456.52891235 -456.529405403 -456.529405403 Force two-norm initial, final = 0.521011 1.92515e-11 Force max component initial, final = 0.445019 1.68317e-11 Final line search alpha, max atom move = 1 1.68317e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.044 | 7.044 | 7.044 | 0.0 | 85.22 Neigh | 0.26938 | 0.26938 | 0.26938 | 0.0 | 3.26 Comm | 0.25913 | 0.25913 | 0.25913 | 0.0 | 3.13 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0017078 | 0.0017078 | 0.0017078 | 0.0 | 0.02 Other | | 0.6911 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 54 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984216 -456.49485 -456.49485 12.005148 -338.25342 124.66892 249.59994 -456.49485 0 984300 -456.49505 -456.49505 0.86487847 2.735426 0.81856093 -0.95935154 -456.49505 0 984400 -456.49505 -456.49505 -0.050421338 -0.89808073 -0.23571779 0.9825345 -456.49505 0 984500 -456.49505 -456.49505 -0.020264631 -0.019345275 -0.057914955 0.016466335 -456.49505 0 984600 -456.49505 -456.49505 -0.0059164738 -0.0097954859 -0.0061570938 -0.0017968418 -456.49505 0 984700 -456.49505 -456.49505 -7.4582276e-05 -0.00038092137 0.00020033892 -4.3164379e-05 -456.49505 0 984800 -456.49505 -456.49505 -4.773013e-07 -4.922455e-07 -5.9737353e-07 -3.4228486e-07 -456.49505 0 984862 -456.49505 -456.49505 -6.6292419e-09 -9.0915315e-09 -1.3192396e-08 2.3962015e-09 -456.49505 0 Loop time of 6.16892 on 1 procs for 646 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.494846195 -456.495046667 -456.495046667 Force two-norm initial, final = 0.367911 1.69365e-11 Force max component initial, final = 0.276663 1.07899e-11 Final line search alpha, max atom move = 1 1.07899e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3511 | 5.3511 | 5.3511 | 0.0 | 86.74 Neigh | 0.016609 | 0.016609 | 0.016609 | 0.0 | 0.27 Comm | 0.34867 | 0.34867 | 0.34867 | 0.0 | 5.65 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.017516 | 0.017516 | 0.017516 | 0.0 | 0.28 Other | | 0.4348 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984862 -456.48131 -456.48131 -62.914775 -111.56683 58.640627 -135.81812 -456.48131 0 984900 -456.48135 -456.48135 -4.8362404 -4.7438809 -1.2223863 -8.542454 -456.48135 0 985000 -456.48136 -456.48136 0.99837956 0.69912952 -0.18857766 2.4845868 -456.48136 0 985100 -456.48136 -456.48136 -2.3595362 -0.27661438 -2.6002577 -4.2017365 -456.48136 0 985200 -456.48136 -456.48136 0.57371611 1.9328444 -0.15261564 -0.059080405 -456.48136 0 985300 -456.48136 -456.48136 0.013678862 0.0095612936 0.010296032 0.021179259 -456.48136 0 985365 -456.48136 -456.48136 0.0097824683 0.019368326 0.0057709294 0.0042081494 -456.48136 0 Loop time of 4.81254 on 1 procs for 503 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 = -456.481312201 -456.481362258 -456.481362258 Force two-norm initial, final = 0.154317 1.7731e-05 Force max component initial, final = 0.111089 1.58418e-05 Final line search alpha, max atom move = 1 1.58418e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1803 | 4.1803 | 4.1803 | 0.0 | 86.86 Neigh | 0.096895 | 0.096895 | 0.096895 | 0.0 | 2.01 Comm | 0.1571 | 0.1571 | 0.1571 | 0.0 | 3.26 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.02 Other | | 0.377 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985365 -456.48945 -456.48945 -77.182098 -6.9733675 -58.73845 -165.83448 -456.48945 0 985400 -456.48951 -456.48951 7.4304361 -13.167222 15.754803 19.703727 -456.48951 0 985500 -456.48952 -456.48952 -1.7021299 -4.5439284 3.2557255 -3.8181869 -456.48952 0 985600 -456.48952 -456.48952 1.8646518 4.5636814 1.7457504 -0.71547655 -456.48952 0 985700 -456.48952 -456.48952 -0.18243004 0.39829286 -0.51994888 -0.42563409 -456.48952 0 985800 -456.48952 -456.48952 -0.61770965 -0.96684106 -1.3498575 0.46356957 -456.48952 0 985900 -456.48952 -456.48952 -0.006307504 0.0015144893 -0.011379458 -0.0090575438 -456.48952 0 986000 -456.48952 -456.48952 -0.00042861457 -0.00056927904 0.00014196141 -0.0008585261 -456.48952 0 986017 -456.48952 -456.48952 -3.797229e-05 -6.0469269e-05 -8.3295645e-05 2.9848044e-05 -456.48952 0 Loop time of 6.13483 on 1 procs for 652 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.489453485 -456.4895238 -456.4895238 Force two-norm initial, final = 0.149115 9.51927e-08 Force max component initial, final = 0.135636 6.81246e-08 Final line search alpha, max atom move = 1 6.81246e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2231 | 5.2231 | 5.2231 | 0.0 | 85.14 Neigh | 0.074536 | 0.074536 | 0.074536 | 0.0 | 1.21 Comm | 0.26654 | 0.26654 | 0.26654 | 0.0 | 4.34 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.02 Other | | 0.5692 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986017 -456.5192 -456.5192 -218.05252 175.55303 -196.55848 -633.1521 -456.5192 0 986100 -456.51973 -456.51973 1.3816997 7.2905437 -14.002462 10.857018 -456.51973 0 986200 -456.51974 -456.51974 -2.4227092 -4.104067 -2.5778127 -0.58624785 -456.51974 0 986300 -456.51974 -456.51974 1.1410591 0.50267042 2.1650265 0.75548037 -456.51974 0 986400 -456.51974 -456.51974 0.042410145 0.29291104 0.031355989 -0.1970366 -456.51974 0 986484 -456.51974 -456.51974 0.00045208987 0.00028492953 -2.7756338e-05 0.0010990964 -456.51974 0 Loop time of 4.63679 on 1 procs for 467 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 = -456.51920089 -456.51973941 -456.51973941 Force two-norm initial, final = 0.569421 2.22509e-06 Force max component initial, final = 0.51783 8.9894e-07 Final line search alpha, max atom move = 1 8.9894e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5952 | 3.5952 | 3.5952 | 0.0 | 77.54 Neigh | 0.15224 | 0.15224 | 0.15224 | 0.0 | 3.28 Comm | 0.26357 | 0.26357 | 0.26357 | 0.0 | 5.68 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.02 Other | | 0.6247 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986484 -456.56773 -456.56773 -192.59917 472.91881 -317.59659 -733.11972 -456.56773 0 986500 -456.56837 -456.56837 39.690014 -36.650761 67.815536 87.905267 -456.56837 0 986600 -456.5686 -456.5686 -20.437159 -19.722945 -21.43044 -20.15809 -456.5686 0 986700 -456.5686 -456.5686 -0.40614209 0.89220784 -2.0249704 -0.085663763 -456.5686 0 986800 -456.5686 -456.5686 -0.6278504 -1.0922005 -0.34051921 -0.45083147 -456.5686 0 986900 -456.5686 -456.5686 -0.0050697677 -0.00026781838 -0.022391724 0.0074502394 -456.5686 0 987000 -456.5686 -456.5686 -0.0040782948 0.002164655 0.0059551094 -0.020354649 -456.5686 0 987100 -456.5686 -456.5686 -0.00034271634 -0.00030235122 -0.00030737139 -0.00041842642 -456.5686 0 987145 -456.5686 -456.5686 3.324702e-05 4.8760119e-05 1.7292947e-05 3.3687994e-05 -456.5686 0 Loop time of 6.54578 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 = -456.567729384 -456.568604578 -456.568604578 Force two-norm initial, final = 0.771901 7.62722e-08 Force max component initial, final = 0.599514 3.98623e-08 Final line search alpha, max atom move = 1 3.98623e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.231 | 5.231 | 5.231 | 0.0 | 79.91 Neigh | 0.31069 | 0.31069 | 0.31069 | 0.0 | 4.75 Comm | 0.27909 | 0.27909 | 0.27909 | 0.0 | 4.26 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.00 Modify | 0.001354 | 0.001354 | 0.001354 | 0.0 | 0.02 Other | | 0.7234 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987145 -456.63003 -456.63003 -124.36159 617.29007 -383.90153 -606.47332 -456.63003 0 987200 -456.63096 -456.63096 -6.9598534 -10.825786 25.077774 -35.131547 -456.63096 0 987300 -456.63099 -456.63099 -0.21427018 4.0428859 -1.6507859 -3.0349106 -456.63099 0 987400 -456.63099 -456.63099 1.4893974 4.6201689 0.46862528 -0.62060193 -456.63099 0 987500 -456.63099 -456.63099 -1.5748761 -0.77244724 -3.2497634 -0.70241762 -456.63099 0 987600 -456.63099 -456.63099 -0.02843477 0.044238117 -0.070618597 -0.058923829 -456.63099 0 987693 -456.63099 -456.63099 0.00013236626 0.0002230187 0.0018902307 -0.0017161506 -456.63099 0 Loop time of 5.40331 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 = -456.630029458 -456.63099368 -456.63099368 Force two-norm initial, final = 0.791981 2.22069e-06 Force max component initial, final = 0.504736 1.54567e-06 Final line search alpha, max atom move = 1 1.54567e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5066 | 4.5066 | 4.5066 | 0.0 | 83.41 Neigh | 0.18264 | 0.18264 | 0.18264 | 0.0 | 3.38 Comm | 0.31288 | 0.31288 | 0.31288 | 0.0 | 5.79 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.00 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.02 Other | | 0.3999 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987693 -456.70111 -456.70111 -143.07489 736.33536 -492.00828 -673.55175 -456.70111 0 987700 -456.70197 -456.70197 47.799166 65.369828 75.868885 2.158785 -456.70197 0 987800 -456.70235 -456.70235 -3.4814134 -7.2546322 -0.69588912 -2.493719 -456.70235 0 987900 -456.70235 -456.70235 0.021397407 -0.26648539 -0.077696173 0.40837378 -456.70235 0 988000 -456.70235 -456.70235 0.82888775 1.5180998 -0.056769913 1.0253334 -456.70235 0 988100 -456.70235 -456.70235 0.01374862 0.10995059 -0.094732769 0.026028037 -456.70235 0 988200 -456.70235 -456.70235 5.3041262e-06 -1.5357962e-06 -1.329472e-05 3.0742894e-05 -456.70235 0 988300 -456.70235 -456.70235 7.6705472e-09 1.2639974e-07 1.1928779e-07 -2.2267589e-07 -456.70235 0 988395 -456.70235 -456.70235 -5.4704903e-09 -4.8203243e-09 -6.3101014e-09 -5.2810451e-09 -456.70235 0 Loop time of 6.80559 on 1 procs for 702 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.70111332 -456.702352066 -456.702352066 Force two-norm initial, final = 0.928847 1.12477e-11 Force max component initial, final = 0.602029 5.15966e-12 Final line search alpha, max atom move = 1 5.15966e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8479 | 5.8479 | 5.8479 | 0.0 | 85.93 Neigh | 0.24859 | 0.24859 | 0.24859 | 0.0 | 3.65 Comm | 0.15725 | 0.15725 | 0.15725 | 0.0 | 2.31 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0014045 | 0.0014045 | 0.0014045 | 0.0 | 0.02 Other | | 0.5502 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988395 -456.77109 -456.77109 -138.38942 861.2114 -616.92045 -659.45921 -456.77109 0 988400 -456.77196 -456.77196 -213.59197 -187.097 -389.8635 -63.815413 -456.77196 0 988500 -456.77237 -456.77237 -0.22437704 -1.0792832 -1.1847846 1.5909366 -456.77237 0 988600 -456.77237 -456.77237 -2.0833722 -2.306 -1.9632384 -1.9808781 -456.77237 0 988700 -456.77237 -456.77237 0.11567519 -0.004419653 0.30473376 0.046711455 -456.77237 0 988800 -456.77237 -456.77237 -0.0036923766 -0.0032514414 0.020241229 -0.028066917 -456.77237 0 988900 -456.77237 -456.77237 0.0018264773 0.008898485 -0.0050969373 0.0016778844 -456.77237 0 989000 -456.77237 -456.77237 3.5110019e-07 2.8514689e-07 7.9077345e-07 -2.2619783e-08 -456.77237 0 989100 -456.77237 -456.77237 -2.4372416e-09 1.3827782e-08 -2.1451842e-08 3.1233514e-10 -456.77237 0 989126 -456.77237 -456.77237 1.6175417e-08 1.6560397e-08 2.8489152e-08 3.4767016e-09 -456.77237 0 Loop time of 7.15548 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 = -456.771088048 -456.772367892 -456.772367892 Force two-norm initial, final = 1.03696 6.2365e-11 Force max component initial, final = 0.704067 2.32946e-11 Final line search alpha, max atom move = 1 2.32946e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9169 | 5.9169 | 5.9169 | 0.0 | 82.69 Neigh | 0.24245 | 0.24245 | 0.24245 | 0.0 | 3.39 Comm | 0.17992 | 0.17992 | 0.17992 | 0.0 | 2.51 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.001421 | 0.001421 | 0.001421 | 0.0 | 0.02 Other | | 0.8145 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989126 -456.8303 -456.8303 -115.1292 893.17917 -680.39928 -558.16749 -456.8303 0 989200 -456.83131 -456.83131 -1.046322 0.043209479 -4.6359076 1.4537322 -456.83131 0 989300 -456.83131 -456.83131 0.42304076 -0.010743506 2.0576536 -0.77778782 -456.83131 0 989400 -456.83131 -456.83131 1.0342058 0.1561899 1.2778562 1.6685713 -456.83131 0 989500 -456.83132 -456.83132 -0.076964088 -0.2208603 -0.0054206028 -0.0046113631 -456.83132 0 989600 -456.83132 -456.83132 -0.0068059079 -0.00088129783 -0.0070516766 -0.012484749 -456.83132 0 989652 -456.83132 -456.83132 -0.0050594671 -0.0043554472 0.0050444067 -0.015867361 -456.83132 0 Loop time of 5.13994 on 1 procs for 526 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 = -456.830300748 -456.831315227 -456.831315227 Force two-norm initial, final = 1.03718 1.41367e-05 Force max component initial, final = 0.730142 1.29722e-05 Final line search alpha, max atom move = 1 1.29722e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3 | 4.3 | 4.3 | 0.0 | 83.66 Neigh | 0.20314 | 0.20314 | 0.20314 | 0.0 | 3.95 Comm | 0.13994 | 0.13994 | 0.13994 | 0.0 | 2.72 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.037916 | 0.037916 | 0.037916 | 0.0 | 0.74 Other | | 0.4588 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989652 -456.86902 -456.86902 -11.967694 979.11755 -674.54757 -340.47306 -456.86902 0 989700 -456.86957 -456.86957 3.0952755 14.225156 9.3016518 -14.240981 -456.86957 0 989800 -456.86957 -456.86957 -1.2777277 1.5132764 -2.8718949 -2.4745645 -456.86957 0 989900 -456.86958 -456.86958 -2.9975688 -1.4630871 -3.9174393 -3.6121801 -456.86958 0 990000 -456.86958 -456.86958 -0.12918791 -0.42791529 0.016682842 0.023668705 -456.86958 0 990100 -456.86958 -456.86958 5.8837697e-05 -8.8059107e-06 3.5362886e-06 0.00018178271 -456.86958 0 990200 -456.86958 -456.86958 -6.4623629e-06 -7.8612127e-06 -9.8908639e-06 -1.635012e-06 -456.86958 0 990300 -456.86958 -456.86958 -1.2389158e-07 4.2786604e-07 -3.9070388e-07 -4.088369e-07 -456.86958 0 990324 -456.86958 -456.86958 3.2241899e-08 3.7866159e-08 6.8291059e-08 -9.4315207e-09 -456.86958 0 Loop time of 6.48385 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 = -456.869020273 -456.869575656 -456.869575656 Force two-norm initial, final = 1.01571 6.73919e-11 Force max component initial, final = 0.800339 5.58382e-11 Final line search alpha, max atom move = 1 5.58382e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5131 | 5.5131 | 5.5131 | 0.0 | 85.03 Neigh | 0.23096 | 0.23096 | 0.23096 | 0.0 | 3.56 Comm | 0.17503 | 0.17503 | 0.17503 | 0.0 | 2.70 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.0012958 | 0.0012958 | 0.0012958 | 0.0 | 0.02 Other | | 0.5632 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990324 -456.8751 -456.8751 -10.425787 793.64243 -768.65366 -56.266128 -456.8751 0 990400 -456.87535 -456.87535 -0.67383394 3.8669657 0.71504082 -6.6035083 -456.87535 0 990500 -456.87535 -456.87535 1.7645404 -5.3873954 0.83945921 9.8415574 -456.87535 0 990600 -456.87535 -456.87535 1.1305775 1.7595094 -0.59665373 2.2288767 -456.87535 0 990700 -456.87535 -456.87535 -0.084377616 -0.10782451 -0.084987014 -0.060321324 -456.87535 0 990800 -456.87535 -456.87535 -0.00036161906 0.0032635376 -0.0022655554 -0.0020828394 -456.87535 0 990900 -456.87535 -456.87535 -8.1302786e-06 -2.2082321e-05 7.087932e-06 -9.3964469e-06 -456.87535 0 991000 -456.87535 -456.87535 -1.9413462e-09 -3.088397e-08 -3.4718836e-08 5.9778767e-08 -456.87535 0 991082 -456.87535 -456.87535 1.8892086e-09 3.9156393e-09 2.6583332e-09 -9.0634677e-10 -456.87535 0 Loop time of 7.169 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.875102368 -456.875349109 -456.875349109 Force two-norm initial, final = 0.904849 6.36461e-12 Force max component initial, final = 0.648725 3.19955e-12 Final line search alpha, max atom move = 1 3.19955e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2049 | 6.2049 | 6.2049 | 0.0 | 86.55 Neigh | 0.093196 | 0.093196 | 0.093196 | 0.0 | 1.30 Comm | 0.13327 | 0.13327 | 0.13327 | 0.0 | 1.86 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.0014541 | 0.0014541 | 0.0014541 | 0.0 | 0.02 Other | | 0.7359 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991082 -456.84048 -456.84048 -25.567367 400.78125 -722.67893 245.19558 -456.84048 0 991100 -456.84084 -456.84084 -18.823444 -52.303334 16.994711 -21.161708 -456.84084 0 991200 -456.84088 -456.84088 -0.29211422 -0.85890634 -2.5448711 2.5274348 -456.84088 0 991300 -456.84088 -456.84088 0.67785818 -0.95523517 2.7564006 0.23240908 -456.84088 0 991400 -456.84088 -456.84088 0.63114313 0.88095512 1.0415101 -0.029035799 -456.84088 0 991496 -456.84088 -456.84088 -0.017480171 -0.032845999 -0.015096613 -0.0044978996 -456.84088 0 Loop time of 3.9893 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 = -456.840477472 -456.840884307 -456.840884307 Force two-norm initial, final = 0.711056 4.46134e-05 Force max component initial, final = 0.590715 2.68432e-05 Final line search alpha, max atom move = 1 2.68432e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1536 | 3.1536 | 3.1536 | 0.0 | 79.05 Neigh | 0.17484 | 0.17484 | 0.17484 | 0.0 | 4.38 Comm | 0.12464 | 0.12464 | 0.12464 | 0.0 | 3.12 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.02 Other | | 0.5353 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991496 -456.76004 -456.76004 160.61605 352.92686 -641.69516 770.61646 -456.76004 0 991500 -456.76103 -456.76103 233.55778 -220.51281 304.01529 617.17085 -456.76103 0 991600 -456.76162 -456.76162 1.4919041 -1.8135093 5.1157128 1.1735088 -456.76162 0 991700 -456.76162 -456.76162 -0.3249577 -0.43176032 0.34990208 -0.89301486 -456.76162 0 991800 -456.76162 -456.76162 0.015750464 -0.036296447 0.031283721 0.052264117 -456.76162 0 991900 -456.76162 -456.76162 0.00022854905 -0.005464416 -0.0021387786 0.0082888418 -456.76162 0 992000 -456.76162 -456.76162 -3.1719258e-06 1.921226e-05 2.381469e-05 -5.2542727e-05 -456.76162 0 992100 -456.76162 -456.76162 -1.4292468e-07 -1.5831013e-07 -1.4999265e-07 -1.2047125e-07 -456.76162 0 992149 -456.76162 -456.76162 4.7756757e-08 3.1055145e-08 5.5654564e-08 5.6560564e-08 -456.76162 0 Loop time of 6.37681 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.760036573 -456.761618832 -456.761618832 Force two-norm initial, final = 0.896666 7.41715e-11 Force max component initial, final = 0.629913 4.62278e-11 Final line search alpha, max atom move = 1 4.62278e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6136 | 5.6136 | 5.6136 | 0.0 | 88.03 Neigh | 0.17486 | 0.17486 | 0.17486 | 0.0 | 2.74 Comm | 0.15919 | 0.15919 | 0.15919 | 0.0 | 2.50 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0013001 | 0.0013001 | 0.0013001 | 0.0 | 0.02 Other | | 0.4277 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992149 -456.63311 -456.63311 227.02039 116.45169 -655.42607 1220.0356 -456.63311 0 992200 -456.63665 -456.63665 2.7094454 30.025169 -15.874058 -6.0227753 -456.63665 0 992300 -456.63676 -456.63676 2.9524759 6.5433699 -3.4614814 5.7755391 -456.63676 0 992400 -456.63676 -456.63676 1.9139202 2.9615396 2.7828973 -0.0026762773 -456.63676 0 992500 -456.63676 -456.63676 0.37243118 0.33458755 0.41622698 0.366479 -456.63676 0 992600 -456.63676 -456.63676 -0.44205238 -0.39636546 -0.37975868 -0.55003301 -456.63676 0 992700 -456.63676 -456.63676 0.002087763 -0.018851867 0.034040758 -0.0089256025 -456.63676 0 992800 -456.63676 -456.63676 0.0015456492 0.0067382814 -0.0015441868 -0.00055714704 -456.63676 0 992900 -456.63676 -456.63676 0.0029315168 0.0035223049 0.0020858214 0.003186424 -456.63676 0 993000 -456.63676 -456.63676 1.5886104e-05 -7.179764e-06 -4.6424276e-06 5.9480504e-05 -456.63676 0 993029 -456.63676 -456.63676 -1.3532162e-05 -3.2484802e-05 3.3406636e-06 -1.1452347e-05 -456.63676 0 Loop time of 8.52176 on 1 procs for 880 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.633107166 -456.636760393 -456.636760393 Force two-norm initial, final = 1.18709 2.84535e-08 Force max component initial, final = 0.997365 2.65591e-08 Final line search alpha, max atom move = 1 2.65591e-08 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2096 | 7.2096 | 7.2096 | 0.0 | 84.60 Neigh | 0.22034 | 0.22034 | 0.22034 | 0.0 | 2.59 Comm | 0.32222 | 0.32222 | 0.32222 | 0.0 | 3.78 Output | 0.020763 | 0.020763 | 0.020763 | 0.0 | 0.24 Modify | 0.0017707 | 0.0017707 | 0.0017707 | 0.0 | 0.02 Other | | 0.747 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4794 ave 4794 max 4794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993029 -456.46641 -456.46641 409.58947 -1.4761982 -434.16526 1664.4099 -456.46641 0 993100 -456.47341 -456.47341 -45.416482 67.545497 -105.94663 -97.848313 -456.47341 0 993200 -456.4735 -456.4735 11.775431 -1.0869491 16.97737 19.435872 -456.4735 0 993300 -456.47351 -456.47351 1.07506 0.10990949 2.2515334 0.86373722 -456.47351 0 993400 -456.47351 -456.47351 0.33537007 -0.026941507 0.015530963 1.0175207 -456.47351 0 993500 -456.47351 -456.47351 -0.0065895405 -0.038569759 0.028011954 -0.0092108164 -456.47351 0 993568 -456.47351 -456.47351 -0.023615651 -0.033020093 -0.003791346 -0.034035514 -456.47351 0 Loop time of 5.59438 on 1 procs for 539 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 = -456.46641418 -456.47351073 -456.47351073 Force two-norm initial, final = 1.48039 3.92662e-05 Force max component initial, final = 1.36081 2.78217e-05 Final line search alpha, max atom move = 1 2.78217e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.325 | 4.325 | 4.325 | 0.0 | 77.31 Neigh | 0.61826 | 0.61826 | 0.61826 | 0.0 | 11.05 Comm | 0.17791 | 0.17791 | 0.17791 | 0.0 | 3.18 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.02 Other | | 0.4719 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 Neighbor list builds = 114 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993568 -456.27364 -456.27364 409.94974 -260.36355 -464.06322 1954.276 -456.27364 0 993600 -456.2818 -456.2818 -19.843262 -42.371715 -18.209449 1.0513789 -456.2818 0 993700 -456.28261 -456.28261 26.992446 -16.116682 12.200638 84.893383 -456.28261 0 993800 -456.28263 -456.28263 -8.0047996 -14.314606 -0.56426639 -9.1355268 -456.28263 0 993900 -456.28263 -456.28263 -0.78794834 -0.48292778 -1.9669093 0.08599208 -456.28263 0 994000 -456.28263 -456.28263 0.0015451178 0.001459916 0.0015735216 0.0016019159 -456.28263 0 994057 -456.28263 -456.28263 -1.0466814e-06 5.8597638e-05 -9.4444832e-06 -5.2293199e-05 -456.28263 0 Loop time of 5.16592 on 1 procs for 489 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 = -456.273639283 -456.282634025 -456.282634025 Force two-norm initial, final = 1.7417 6.5077e-08 Force max component initial, final = 1.59828 4.79455e-08 Final line search alpha, max atom move = 1 4.79455e-08 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8195 | 3.8195 | 3.8195 | 0.0 | 73.94 Neigh | 0.69319 | 0.69319 | 0.69319 | 0.0 | 13.42 Comm | 0.1918 | 0.1918 | 0.1918 | 0.0 | 3.71 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.02 Other | | 0.4603 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994057 -456.06618 -456.06618 511.10613 -322.44617 -372.2035 2227.9681 -456.06618 0 994100 -456.07591 -456.07591 -10.99863 -22.652709 -26.074257 15.731075 -456.07591 0 994200 -456.07659 -456.07659 -7.4742797 -9.2622276 -7.358796 -5.8018155 -456.07659 0 994300 -456.07659 -456.07659 0.98707613 -0.11231043 2.2833793 0.79015954 -456.07659 0 994400 -456.07659 -456.07659 0.45609526 0.438552 -0.31852751 1.2482613 -456.07659 0 994500 -456.07659 -456.07659 0.064370439 -0.013752603 0.21834383 -0.011479907 -456.07659 0 994600 -456.07659 -456.07659 -2.742314e-05 -5.4117206e-05 -0.0059810663 0.0059529141 -456.07659 0 994700 -456.07659 -456.07659 -5.7952693e-07 -1.7788355e-06 -8.0321051e-07 8.4346526e-07 -456.07659 0 994800 -456.07659 -456.07659 1.7603378e-08 1.4726976e-08 4.1068771e-08 -2.9856144e-09 -456.07659 0 994839 -456.07659 -456.07659 -5.0934706e-09 -9.6364955e-09 -1.2083352e-09 -4.4355811e-09 -456.07659 0 Loop time of 7.77005 on 1 procs for 782 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 = -456.066177739 -456.076592343 -456.076592343 Force two-norm initial, final = 1.95853 1.34639e-11 Force max component initial, final = 1.82266 7.88736e-12 Final line search alpha, max atom move = 1 7.88736e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1827 | 6.1827 | 6.1827 | 0.0 | 79.57 Neigh | 0.45777 | 0.45777 | 0.45777 | 0.0 | 5.89 Comm | 0.13942 | 0.13942 | 0.13942 | 0.0 | 1.79 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0014861 | 0.0014861 | 0.0014861 | 0.0 | 0.02 Other | | 0.9884 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994839 -455.85535 -455.85535 525.53403 -448.9182 -291.17332 2316.6936 -455.85535 0 994900 -455.86599 -455.86599 -28.273847 -44.497204 -25.404653 -14.919684 -455.86599 0 995000 -455.86625 -455.86625 -0.1941276 12.14139 7.0727425 -19.796516 -455.86625 0 995100 -455.86626 -455.86626 0.08763089 0.13709142 0.19498723 -0.069185984 -455.86626 0 995200 -455.86626 -455.86626 -0.025631734 -0.19986909 -0.2531957 0.37616959 -455.86626 0 995300 -455.86626 -455.86626 -0.0094133514 -0.010936705 -0.0052741434 -0.012029206 -455.86626 0 995400 -455.86626 -455.86626 -8.0516649e-05 0.00019827624 0.00038605843 -0.00082588461 -455.86626 0 995500 -455.86626 -455.86626 -6.3038719e-06 -5.9778082e-06 -3.7480501e-06 -9.1857575e-06 -455.86626 0 995600 -455.86626 -455.86626 4.7766691e-07 2.8360201e-07 3.9864785e-07 7.5075088e-07 -455.86626 0 995700 -455.86626 -455.86626 -9.4645979e-09 -1.9732543e-08 -2.0623916e-08 1.1962665e-08 -455.86626 0 995759 -455.86626 -455.86626 2.1927137e-09 -6.5675208e-09 2.9394917e-10 1.2851713e-08 -455.86626 0 Loop time of 9.01807 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 = -455.855353123 -455.866257539 -455.866257539 Force two-norm initial, final = 2.03914 1.24438e-11 Force max component initial, final = 1.89586 1.05151e-11 Final line search alpha, max atom move = 1 1.05151e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5152 | 7.5152 | 7.5152 | 0.0 | 83.34 Neigh | 0.3195 | 0.3195 | 0.3195 | 0.0 | 3.54 Comm | 0.33004 | 0.33004 | 0.33004 | 0.0 | 3.66 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.00 Modify | 0.001792 | 0.001792 | 0.001792 | 0.0 | 0.02 Other | | 0.8511 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995759 -455.65114 -455.65114 517.43741 -588.31191 -155.81943 2296.4436 -455.65114 0 995800 -455.66117 -455.66117 10.741111 16.21023 -29.921151 45.934255 -455.66117 0 995900 -455.66179 -455.66179 -4.8034518 -42.650777 11.580653 16.659768 -455.66179 0 996000 -455.6618 -455.6618 -3.67677 -0.74579291 -1.9305961 -8.3539208 -455.6618 0 996100 -455.6618 -455.6618 1.2995183 0.47597342 1.3242124 2.098369 -455.6618 0 996200 -455.6618 -455.6618 0.27215771 0.49402623 -0.17093848 0.49338539 -455.6618 0 996300 -455.6618 -455.6618 0.075330611 0.025644469 0.1627884 0.037558963 -455.6618 0 996400 -455.6618 -455.6618 0.038767766 0.09117542 0.0022199681 0.022907911 -455.6618 0 996453 -455.6618 -455.6618 -0.026166977 -0.057193041 -0.0056133412 -0.015694549 -455.6618 0 Loop time of 6.98983 on 1 procs for 694 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.651139939 -455.66180385 -455.66180385 Force two-norm initial, final = 2.03451 5.4674e-05 Force max component initial, final = 1.87992 4.68499e-05 Final line search alpha, max atom move = 1 4.68499e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5179 | 5.5179 | 5.5179 | 0.0 | 78.94 Neigh | 0.47973 | 0.47973 | 0.47973 | 0.0 | 6.86 Comm | 0.25834 | 0.25834 | 0.25834 | 0.0 | 3.70 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0013859 | 0.0013859 | 0.0013859 | 0.0 | 0.02 Other | | 0.7323 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4797 ave 4797 max 4797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 97 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996453 -455.69762 -455.69762 -16.161567 34.721451 103.16866 -186.37482 -455.69762 0 996500 -455.69781 -455.69781 0.98592303 19.84716 -1.9303623 -14.959029 -455.69781 0 996600 -455.69781 -455.69781 0.1304049 -0.31558406 0.5354404 0.17135836 -455.69781 0 996700 -455.69781 -455.69781 0.082011051 0.098775237 0.083138394 0.064119524 -455.69781 0 996800 -455.69781 -455.69781 0.029124283 0.044483136 0.11418328 -0.071293568 -455.69781 0 996822 -455.69781 -455.69781 0.0021424588 -0.020985624 -0.017123893 0.044536893 -455.69781 0 Loop time of 3.58792 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 = -455.697615248 -455.697812468 -455.697812468 Force two-norm initial, final = 0.197113 4.35055e-05 Force max component initial, final = 0.152632 3.64744e-05 Final line search alpha, max atom move = 1 3.64744e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9942 | 2.9942 | 2.9942 | 0.0 | 83.45 Neigh | 0.080821 | 0.080821 | 0.080821 | 0.0 | 2.25 Comm | 0.11415 | 0.11415 | 0.11415 | 0.0 | 3.18 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.00 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.02 Other | | 0.3979 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996822 -455.50214 -455.50214 479.8623 -535.96861 -96.00585 2071.5614 -455.50214 0 996900 -455.51095 -455.51095 -6.7070652 -19.923957 2.6544965 -2.8517347 -455.51095 0 997000 -455.51113 -455.51113 -1.6973447 -2.9439993 -1.9652218 -0.18281313 -455.51113 0 997100 -455.51114 -455.51114 -1.2268019 2.3755427 -6.9241619 0.86821347 -455.51114 0 997200 -455.51114 -455.51114 -0.62308619 -1.3543397 0.355552 -0.87047086 -455.51114 0 997300 -455.51114 -455.51114 -0.68541966 -1.1001754 -0.76315611 -0.19292744 -455.51114 0 997400 -455.51114 -455.51114 0.46640376 0.41416134 0.50662901 0.47842094 -455.51114 0 997463 -455.51114 -455.51114 -0.030247979 -0.030531236 -0.02988097 -0.030331733 -455.51114 0 Loop time of 6.44345 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.502138929 -455.511137053 -455.511137053 Force two-norm initial, final = 1.83774 4.89102e-05 Force max component initial, final = 1.69648 2.50176e-05 Final line search alpha, max atom move = 1 2.50176e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.147 | 5.147 | 5.147 | 0.0 | 79.88 Neigh | 0.42593 | 0.42593 | 0.42593 | 0.0 | 6.61 Comm | 0.26306 | 0.26306 | 0.26306 | 0.0 | 4.08 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.017584 | 0.017584 | 0.017584 | 0.0 | 0.27 Other | | 0.5896 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24994 ave 24994 max 24994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24994 Ave neighs/atom = 215.466 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997463 -455.33819 -455.33819 496.12238 -514.99822 37.768947 1965.5964 -455.33819 0 997500 -455.3452 -455.3452 -42.398607 -27.43353 -92.742397 -7.0198935 -455.3452 0 997600 -455.34561 -455.34561 -3.1233966 -14.455181 -2.0915494 7.1765409 -455.34561 0 997700 -455.34564 -455.34564 0.78521589 0.71590136 0.62240707 1.0173392 -455.34564 0 997800 -455.34564 -455.34564 -0.23777713 -1.8485126 1.9838971 -0.84871588 -455.34564 0 997900 -455.34564 -455.34564 0.15826276 0.29361959 1.0058349 -0.82466625 -455.34564 0 998000 -455.34564 -455.34564 -0.036066423 0.041051961 0.06524125 -0.21449248 -455.34564 0 998100 -455.34564 -455.34564 0.0077366966 0.018185062 0.036629557 -0.03160453 -455.34564 0 998124 -455.34564 -455.34564 0.010436163 0.0004670097 0.0079110481 0.022930432 -455.34564 0 Loop time of 6.76688 on 1 procs for 661 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 = -455.338194244 -455.345637435 -455.345637435 Force two-norm initial, final = 1.73793 2.07824e-05 Force max component initial, final = 1.61035 1.8785e-05 Final line search alpha, max atom move = 1 1.8785e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.329 | 5.329 | 5.329 | 0.0 | 78.75 Neigh | 0.55247 | 0.55247 | 0.55247 | 0.0 | 8.16 Comm | 0.15973 | 0.15973 | 0.15973 | 0.0 | 2.36 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.00 Modify | 0.0013702 | 0.0013702 | 0.0013702 | 0.0 | 0.02 Other | | 0.724 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 Neighbor list builds = 109 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998124 -455.1986 -455.1986 347.88207 -496.44037 -87.447635 1627.5342 -455.1986 0 998200 -455.20369 -455.20369 -38.112121 109.54187 -84.171822 -139.70641 -455.20369 0 998300 -455.20375 -455.20375 0.33444069 -0.76760278 8.2143913 -6.4434665 -455.20375 0 998400 -455.20376 -455.20376 1.1685561 4.4090834 0.38065436 -1.2840693 -455.20376 0 998500 -455.20376 -455.20376 0.030176536 -0.011958602 0.013326155 0.089162054 -455.20376 0 998600 -455.20376 -455.20376 0.12636083 0.17976419 0.094638349 0.10467995 -455.20376 0 998700 -455.20376 -455.20376 0.039678047 -0.038803656 0.057416146 0.10042165 -455.20376 0 998800 -455.20376 -455.20376 0.10414859 0.14571632 0.090093424 0.076636011 -455.20376 0 998900 -455.20376 -455.20376 0.00032785784 0.00030298732 0.00071320392 -3.2617726e-05 -455.20376 0 998916 -455.20376 -455.20376 0.00044178638 -0.0027728818 0.002306278 0.0017919629 -455.20376 0 Loop time of 7.77664 on 1 procs for 792 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.198604855 -455.203755665 -455.203755665 Force two-norm initial, final = 1.45876 3.51666e-06 Force max component initial, final = 1.33389 2.27349e-06 Final line search alpha, max atom move = 1 2.27349e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3305 | 6.3305 | 6.3305 | 0.0 | 81.40 Neigh | 0.40363 | 0.40363 | 0.40363 | 0.0 | 5.19 Comm | 0.26654 | 0.26654 | 0.26654 | 0.0 | 3.43 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0015433 | 0.0015433 | 0.0015433 | 0.0 | 0.02 Other | | 0.7741 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998916 -455.08373 -455.08373 354.90477 -437.72263 -8.151321 1510.5882 -455.08373 0 999000 -455.08781 -455.08781 -14.311095 -19.276744 -21.0997 -2.5568404 -455.08781 0 999100 -455.08787 -455.08787 0.99017814 -1.5993056 3.9607247 0.60911529 -455.08787 0 999200 -455.08787 -455.08787 -2.6888193 -2.9854968 -1.2318846 -3.8490765 -455.08787 0 999300 -455.08787 -455.08787 -0.47026618 0.10833004 -0.1675899 -1.3515387 -455.08787 0 999400 -455.08787 -455.08787 0.073352368 0.047734534 0.086662843 0.085659726 -455.08787 0 999500 -455.08787 -455.08787 -0.002262829 -0.00090167469 -0.00074003879 -0.0051467735 -455.08787 0 999555 -455.08787 -455.08787 0.0001531008 0.00020482077 0.0001861271 6.835451e-05 -455.08787 0 Loop time of 6.32647 on 1 procs for 639 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 = -455.083731688 -455.087871885 -455.087871885 Force two-norm initial, final = 1.33585 3.43657e-07 Force max component initial, final = 1.23836 1.67984e-07 Final line search alpha, max atom move = 1 1.67984e-07 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2343 | 5.2343 | 5.2343 | 0.0 | 82.74 Neigh | 0.39751 | 0.39751 | 0.39751 | 0.0 | 6.28 Comm | 0.19318 | 0.19318 | 0.19318 | 0.0 | 3.05 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0012953 | 0.0012953 | 0.0012953 | 0.0 | 0.02 Other | | 0.5 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24989 ave 24989 max 24989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24989 Ave neighs/atom = 215.422 Neighbor list builds = 81 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999555 -454.99819 -454.99819 258.18829 -326.53986 5.8914777 1095.2133 -454.99819 0 999600 -455.00053 -455.00053 -8.3083427 31.301494 -65.264036 9.0375137 -455.00053 0 999700 -455.00063 -455.00063 -1.0485196 21.167861 -2.9856402 -21.327779 -455.00063 0 999800 -455.00063 -455.00063 -2.2887294 -0.6117152 -3.4889778 -2.7654953 -455.00063 0 999900 -455.00063 -455.00063 -0.67163763 -1.2658134 -0.087726276 -0.66137319 -455.00063 0 1000000 -455.00063 -455.00063 0.030012877 -0.0066292881 0.025766443 0.070901475 -455.00063 0 1000100 -455.00063 -455.00063 0.0079653096 0.040456751 0.025088307 -0.04164913 -455.00063 0 1000152 -455.00063 -455.00063 0.0003367415 0.00030653617 -0.00011878719 0.00082247552 -455.00063 0 Loop time of 5.85288 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 = -454.998190982 -455.000632528 -455.000632528 Force two-norm initial, final = 0.974364 1.09333e-06 Force max component initial, final = 0.898118 6.74431e-07 Final line search alpha, max atom move = 1 6.74431e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7887 | 4.7887 | 4.7887 | 0.0 | 81.82 Neigh | 0.27455 | 0.27455 | 0.27455 | 0.0 | 4.69 Comm | 0.18939 | 0.18939 | 0.18939 | 0.0 | 3.24 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.02 Other | | 0.5989 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24965 ave 24965 max 24965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24965 Ave neighs/atom = 215.216 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000152 -454.94105 -454.94105 130.07889 -252.49178 -35.241607 677.97006 -454.94105 0 1000200 -454.94193 -454.94193 -2.2911177 4.1751837 -16.198006 5.1494691 -454.94193 0 1000300 -454.94195 -454.94195 0.023015547 2.2658634 -0.82884788 -1.3679689 -454.94195 0 1000400 -454.94196 -454.94196 1.806244 3.8563823 0.34259815 1.2197516 -454.94196 0 1000500 -454.94196 -454.94196 -0.82374857 -2.0256959 0.38197938 -0.8275292 -454.94196 0 1000600 -454.94196 -454.94196 0.0091464691 0.017433902 0.0066082639 0.0033972414 -454.94196 0 1000700 -454.94196 -454.94196 9.2929708e-05 0.00016265147 0.00011808215 -1.9444943e-06 -454.94196 0 1000800 -454.94196 -454.94196 2.3279634e-05 1.9890231e-05 2.4180786e-05 2.5767885e-05 -454.94196 0 1000884 -454.94196 -454.94196 6.019601e-09 1.8858944e-09 4.2722678e-09 1.1900641e-08 -454.94196 0 Loop time of 6.94361 on 1 procs for 732 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 = -454.941049242 -454.941955548 -454.941955548 Force two-norm initial, final = 0.619348 1.33716e-11 Force max component initial, final = 0.556089 9.76082e-12 Final line search alpha, max atom move = 1 9.76082e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9169 | 5.9169 | 5.9169 | 0.0 | 85.21 Neigh | 0.25002 | 0.25002 | 0.25002 | 0.0 | 3.60 Comm | 0.19884 | 0.19884 | 0.19884 | 0.0 | 2.86 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0013888 | 0.0013888 | 0.0013888 | 0.0 | 0.02 Other | | 0.5762 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24965 ave 24965 max 24965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24965 Ave neighs/atom = 215.216 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000884 -454.91192 -454.91192 65.841736 -124.22052 -21.657352 343.40308 -454.91192 0 1000900 -454.91213 -454.91213 54.961045 31.083727 44.36776 89.431649 -454.91213 0 1001000 -454.91216 -454.91216 0.29876764 0.3931358 -0.17259766 0.67576477 -454.91216 0 1001100 -454.91216 -454.91216 -0.67064846 -0.70733279 -0.5265869 -0.77802569 -454.91216 0 1001200 -454.91216 -454.91216 -0.064215203 -0.059456649 -0.01826618 -0.11492278 -454.91216 0 1001300 -454.91216 -454.91216 -2.0475798e-05 -2.6942676e-05 -2.8467854e-05 -6.0168637e-06 -454.91216 0 1001400 -454.91216 -454.91216 -1.074171e-06 -8.0925037e-07 -9.4978168e-07 -1.4634808e-06 -454.91216 0 1001500 -454.91216 -454.91216 1.2566786e-09 -1.6565799e-11 7.3406327e-11 3.7131952e-09 -454.91216 0 1001597 -454.91216 -454.91216 6.5431361e-09 2.8106118e-09 1.6028616e-08 7.9018007e-10 -454.91216 0 Loop time of 6.71448 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 = -454.911916141 -454.912161508 -454.912161508 Force two-norm initial, final = 0.313518 1.37268e-11 Force max component initial, final = 0.281697 1.3149e-11 Final line search alpha, max atom move = 1 1.3149e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7898 | 5.7898 | 5.7898 | 0.0 | 86.23 Neigh | 0.082475 | 0.082475 | 0.082475 | 0.0 | 1.23 Comm | 0.27441 | 0.27441 | 0.27441 | 0.0 | 4.09 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0013783 | 0.0013783 | 0.0013783 | 0.0 | 0.02 Other | | 0.5661 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001597 -454.91165 -454.91165 1.1407363 6.719131 -9.4163176 6.1193956 -454.91165 0 1001600 -454.91166 -454.91166 -29.292718 -64.77984 -41.090348 17.992035 -454.91166 0 1001700 -454.91166 -454.91166 -0.041955433 0.61622707 -0.27685106 -0.46524231 -454.91166 0 1001800 -454.91166 -454.91166 -0.15420117 -0.30340122 -0.18432038 0.0251181 -454.91166 0 1001900 -454.91166 -454.91166 -0.29424101 -0.47782707 -0.26562336 -0.13927261 -454.91166 0 1002000 -454.91166 -454.91166 -0.001384744 -0.013850213 -0.002292535 0.011988516 -454.91166 0 1002100 -454.91166 -454.91166 -5.7866036e-06 4.6275656e-05 -6.4225196e-05 5.8972929e-07 -454.91166 0 1002200 -454.91166 -454.91166 7.0610129e-09 2.2842808e-09 -3.3440605e-08 5.2339363e-08 -454.91166 0 1002268 -454.91166 -454.91166 -4.1901108e-09 9.0885551e-12 6.1571091e-09 -1.873653e-08 -454.91166 0 Loop time of 6.25312 on 1 procs for 671 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 = -454.911647393 -454.911664103 -454.911664103 Force two-norm initial, final = 0.0260213 2.16459e-11 Force max component initial, final = 0.00893425 1.53706e-11 Final line search alpha, max atom move = 1 1.53706e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5247 | 5.5247 | 5.5247 | 0.0 | 88.35 Neigh | 0.021308 | 0.021308 | 0.021308 | 0.0 | 0.34 Comm | 0.23026 | 0.23026 | 0.23026 | 0.0 | 3.68 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0013256 | 0.0013256 | 0.0013256 | 0.0 | 0.02 Other | | 0.4753 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002268 -454.94023 -454.94023 -62.727725 136.06221 2.692783 -326.93816 -454.94023 0 1002300 -454.94043 -454.94043 10.362985 3.677189 16.587888 10.823878 -454.94043 0 1002400 -454.94046 -454.94046 -2.9717414 2.280516 -1.7447417 -9.4509986 -454.94046 0 1002500 -454.94046 -454.94046 2.1968398 4.767186 0.90858372 0.91474964 -454.94046 0 1002600 -454.94046 -454.94046 -0.33432988 -0.43916157 -1.0376945 0.47386639 -454.94046 0 1002699 -454.94046 -454.94046 -0.031390759 -0.019735731 -0.041826821 -0.032609726 -454.94046 0 Loop time of 4.17911 on 1 procs for 431 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 = -454.940230003 -454.940457564 -454.940457564 Force two-norm initial, final = 0.303069 8.88178e-05 Force max component initial, final = 0.268205 3.43117e-05 Final line search alpha, max atom move = 1 3.43117e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3975 | 3.3975 | 3.3975 | 0.0 | 81.30 Neigh | 0.18657 | 0.18657 | 0.18657 | 0.0 | 4.46 Comm | 0.10186 | 0.10186 | 0.10186 | 0.0 | 2.44 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.02 Other | | 0.4922 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002699 -454.99726 -454.99726 -124.55614 259.70986 15.812913 -649.19119 -454.99726 0 1002700 -454.99733 -454.99733 87.170569 112.14653 48.212314 101.15286 -454.99733 0 1002800 -454.99811 -454.99811 4.3644848 -3.4638653 4.6318132 11.925507 -454.99811 0 1002900 -454.99812 -454.99812 -0.30547584 -1.0367041 -0.16684658 0.28712318 -454.99812 0 1003000 -454.99812 -454.99812 0.088780148 -0.53520234 0.25893264 0.54261015 -454.99812 0 1003100 -454.99812 -454.99812 -0.43851823 -0.58951066 -0.37703971 -0.34900431 -454.99812 0 1003200 -454.99812 -454.99812 0.00043814152 0.00045737192 0.00036632816 0.00049072448 -454.99812 0 1003300 -454.99812 -454.99812 2.7751576e-06 5.7276212e-06 1.6954794e-07 2.4283036e-06 -454.99812 0 1003400 -454.99812 -454.99812 -4.43943e-09 9.2975248e-09 -1.5057623e-08 -7.5581919e-09 -454.99812 0 1003447 -454.99812 -454.99812 -2.5073604e-09 -1.2884204e-09 -9.7945954e-10 -5.2542012e-09 -454.99812 0 Loop time of 7.19483 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 = -454.997258259 -454.998117218 -454.998117218 Force two-norm initial, final = 0.597536 5.80723e-12 Force max component initial, final = 0.53254 4.31026e-12 Final line search alpha, max atom move = 1 4.31026e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.949 | 5.949 | 5.949 | 0.0 | 82.68 Neigh | 0.29944 | 0.29944 | 0.29944 | 0.0 | 4.16 Comm | 0.22109 | 0.22109 | 0.22109 | 0.0 | 3.07 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.001518 | 0.001518 | 0.001518 | 0.0 | 0.02 Other | | 0.7234 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003447 -455.08187 -455.08187 -182.94977 373.56847 31.285517 -953.70329 -455.08187 0 1003500 -455.08381 -455.08381 36.90147 39.074411 -7.6078289 79.237827 -455.08381 0 1003600 -455.08393 -455.08393 11.231935 15.752782 -1.8457652 19.788787 -455.08393 0 1003700 -455.08394 -455.08394 -2.3897354 -1.0587956 2.2019019 -8.3123126 -455.08394 0 1003800 -455.08395 -455.08395 1.3016705 4.805246 -1.7180075 0.8177729 -455.08395 0 1003900 -455.08395 -455.08395 0.040739842 -1.0264493 -0.24662193 1.3952908 -455.08395 0 1004000 -455.08395 -455.08395 0.81428689 0.70637616 0.56314448 1.17334 -455.08395 0 1004100 -455.08395 -455.08395 -0.11383416 0.073488349 0.12302383 -0.53801467 -455.08395 0 1004200 -455.08395 -455.08395 -0.24569928 -0.53462616 0.30679867 -0.50927035 -455.08395 0 1004300 -455.08395 -455.08395 0.0029171697 0.0014516487 0.0019674318 0.0053324285 -455.08395 0 1004400 -455.08395 -455.08395 -0.0001288033 -0.00017839385 -2.4311209e-05 -0.00018370484 -455.08395 0 1004500 -455.08395 -455.08395 6.3575812e-06 5.8966373e-06 5.7947296e-06 7.3813767e-06 -455.08395 0 1004514 -455.08395 -455.08395 2.9359791e-05 -1.3137491e-06 2.7508651e-05 6.188447e-05 -455.08395 0 Loop time of 10.4878 on 1 procs for 1067 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 = -455.081868989 -455.083947249 -455.083947249 Force two-norm initial, final = 0.875483 5.57324e-08 Force max component initial, final = 0.782256 5.07618e-08 Final line search alpha, max atom move = 1 5.07618e-08 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4028 | 8.4028 | 8.4028 | 0.0 | 80.12 Neigh | 0.57332 | 0.57332 | 0.57332 | 0.0 | 5.47 Comm | 0.35969 | 0.35969 | 0.35969 | 0.0 | 3.43 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.002063 | 0.002063 | 0.002063 | 0.0 | 0.02 Other | | 1.15 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 116 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004514 -455.19547 -455.19547 -275.9481 467.39738 49.86717 -1345.1089 -455.19547 0 1004600 -455.19885 -455.19885 13.87901 55.193127 -57.540131 43.984035 -455.19885 0 1004700 -455.19892 -455.19892 -1.4441381 -7.0380661 3.1181155 -0.41246377 -455.19892 0 1004800 -455.19892 -455.19892 -0.0079835262 -0.098262089 0.049164546 0.025146965 -455.19892 0 1004900 -455.19892 -455.19892 -0.051064111 -0.20742691 -0.015174334 0.069408913 -455.19892 0 1005000 -455.19892 -455.19892 -0.0036810306 -0.0027735155 -0.0026092229 -0.0056603534 -455.19892 0 1005100 -455.19892 -455.19892 -1.8474102e-06 -1.6575657e-06 -1.1595297e-06 -2.7251353e-06 -455.19892 0 1005183 -455.19892 -455.19892 -1.4753679e-07 -1.4697464e-07 -2.0701375e-07 -8.8621964e-08 -455.19892 0 Loop time of 6.56456 on 1 procs for 669 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.195472411 -455.198919762 -455.198919762 Force two-norm initial, final = 1.21163 2.20815e-10 Force max component initial, final = 1.10305 1.69733e-10 Final line search alpha, max atom move = 1 1.69733e-10 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5593 | 5.5593 | 5.5593 | 0.0 | 84.69 Neigh | 0.20114 | 0.20114 | 0.20114 | 0.0 | 3.06 Comm | 0.2302 | 0.2302 | 0.2302 | 0.0 | 3.51 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.00 Modify | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 0.02 Other | | 0.5723 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24986 ave 24986 max 24986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24986 Ave neighs/atom = 215.397 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005183 -455.33694 -455.33694 -492.79431 339.28477 57.918594 -1875.5863 -455.33694 0 1005200 -455.34211 -455.34211 71.057307 168.39253 -85.929193 130.70859 -455.34211 0 1005300 -455.34311 -455.34311 2.9048815 6.7056361 -8.9228631 10.931872 -455.34311 0 1005400 -455.34314 -455.34314 0.17641076 0.17804069 4.3175342 -3.9663426 -455.34314 0 1005500 -455.34315 -455.34315 -2.3231245 -5.2128405 -0.17658466 -1.5799485 -455.34315 0 1005600 -455.34315 -455.34315 0.0084649096 0.011661201 0.0078671352 0.0058663925 -455.34315 0 1005700 -455.34315 -455.34315 0.00029235394 0.00020763908 0.00033762278 0.00033179996 -455.34315 0 1005793 -455.34315 -455.34315 -5.707527e-06 -9.5646434e-06 -4.176026e-06 -3.3819116e-06 -455.34315 0 Loop time of 6.18948 on 1 procs for 610 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.336942255 -455.343147785 -455.343147785 Force two-norm initial, final = 1.61571 1.06486e-08 Force max component initial, final = 1.53773 7.83791e-09 Final line search alpha, max atom move = 1 7.83791e-09 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2405 | 5.2405 | 5.2405 | 0.0 | 84.67 Neigh | 0.30977 | 0.30977 | 0.30977 | 0.0 | 5.00 Comm | 0.13876 | 0.13876 | 0.13876 | 0.0 | 2.24 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0012221 | 0.0012221 | 0.0012221 | 0.0 | 0.02 Other | | 0.499 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24986 ave 24986 max 24986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24986 Ave neighs/atom = 215.397 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005793 -455.50575 -455.50575 -514.89463 293.51641 35.241599 -1873.4419 -455.50575 0 1005800 -455.51042 -455.51042 201.91878 173.2641 140.3329 292.15932 -455.51042 0 1005900 -455.51279 -455.51279 45.985083 39.511029 31.866446 66.577776 -455.51279 0 1006000 -455.51281 -455.51281 0.10358962 1.8670293 3.4018794 -4.9581399 -455.51281 0 1006100 -455.51282 -455.51282 -2.4606256 -6.0944696 3.0219428 -4.3093499 -455.51282 0 1006200 -455.51282 -455.51282 0.59928555 0.31239822 0.26449697 1.2209615 -455.51282 0 1006300 -455.51282 -455.51282 0.13519779 0.11528593 0.22045648 0.069850958 -455.51282 0 1006400 -455.51282 -455.51282 -0.026745093 -0.038190479 0.02655601 -0.068600809 -455.51282 0 1006463 -455.51282 -455.51282 0.040574192 -0.0029010607 0.05177342 0.072850215 -455.51282 0 Loop time of 7.03012 on 1 procs for 670 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 = -455.505747925 -455.51281961 -455.51281961 Force two-norm initial, final = 1.62215 7.8076e-05 Force max component initial, final = 1.5354 5.97086e-05 Final line search alpha, max atom move = 1 5.97086e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6419 | 5.6419 | 5.6419 | 0.0 | 80.25 Neigh | 0.64694 | 0.64694 | 0.64694 | 0.0 | 9.20 Comm | 0.22282 | 0.22282 | 0.22282 | 0.0 | 3.17 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0013638 | 0.0013638 | 0.0013638 | 0.0 | 0.02 Other | | 0.5168 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24994 ave 24994 max 24994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24994 Ave neighs/atom = 215.466 Neighbor list builds = 142 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006463 -455.69524 -455.69524 -494.15669 400.36309 71.411165 -1954.2443 -455.69524 0 1006500 -455.70292 -455.70292 -185.3153 -69.89733 -286.88165 -199.16691 -455.70292 0 1006600 -455.70347 -455.70347 -7.5634141 -3.3552357 -14.456498 -4.8785084 -455.70347 0 1006700 -455.70347 -455.70347 -0.46456412 -1.8850499 -2.0796683 2.5710259 -455.70347 0 1006800 -455.70347 -455.70347 -0.14449945 0.87117112 -0.78543616 -0.51923331 -455.70347 0 1006900 -455.70347 -455.70347 -0.011142522 -0.070245306 -0.055352286 0.092170025 -455.70347 0 1007000 -455.70347 -455.70347 -0.0005396238 -0.0067280649 -0.0029446998 0.0080538933 -455.70347 0 1007100 -455.70347 -455.70347 -2.29434e-05 -0.00032046529 0.00042954277 -0.00017790768 -455.70347 0 1007200 -455.70347 -455.70347 5.3252069e-07 6.1632115e-07 5.3909169e-07 4.4214924e-07 -455.70347 0 1007300 -455.70347 -455.70347 9.0993637e-08 -3.7910063e-08 9.9294472e-08 2.115965e-07 -455.70347 0 1007400 -455.70347 -455.70347 -2.0005459e-09 8.2959426e-09 -1.0660614e-08 -3.6369663e-09 -455.70347 0 1007408 -455.70347 -455.70347 6.2422477e-10 1.9541986e-09 -3.6379423e-09 3.556418e-09 -455.70347 0 Loop time of 9.24472 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.695239128 -455.703472238 -455.703472238 Force two-norm initial, final = 1.71163 5.3813e-12 Force max component initial, final = 1.60104 2.97955e-12 Final line search alpha, max atom move = 1 2.97955e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8072 | 7.8072 | 7.8072 | 0.0 | 84.45 Neigh | 0.36774 | 0.36774 | 0.36774 | 0.0 | 3.98 Comm | 0.3388 | 0.3388 | 0.3388 | 0.0 | 3.66 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.0018961 | 0.0018961 | 0.0018961 | 0.0 | 0.02 Other | | 0.7287 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007408 -455.8974 -455.8974 -420.44578 568.72467 179.85943 -2009.9214 -455.8974 0 1007500 -455.9062 -455.9062 87.777212 29.211005 76.152281 157.96835 -455.9062 0 1007600 -455.9064 -455.9064 -3.4296445 -4.4213319 -2.3350503 -3.5325514 -455.9064 0 1007700 -455.9064 -455.9064 -0.33584618 4.8951512 -2.9350484 -2.9676413 -455.9064 0 1007800 -455.9064 -455.9064 -0.25658403 -0.33284991 -0.23538672 -0.20151546 -455.9064 0 1007900 -455.9064 -455.9064 1.7263658e-05 0.0023784482 -0.0012191716 -0.0011074856 -455.9064 0 1008000 -455.9064 -455.9064 1.4144428e-06 2.7649743e-06 2.7131648e-06 -1.2348106e-06 -455.9064 0 1008100 -455.9064 -455.9064 4.6482325e-08 -1.4476929e-07 -4.2157019e-08 3.2637328e-07 -455.9064 0 1008200 -455.9064 -455.9064 -2.8075457e-08 -3.8751401e-08 -8.6128865e-09 -3.6862085e-08 -455.9064 0 1008260 -455.9064 -455.9064 3.7440533e-09 2.6742524e-09 4.1383493e-09 4.4195584e-09 -455.9064 0 Loop time of 8.63776 on 1 procs for 852 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.89740174 -455.906402455 -455.906402455 Force two-norm initial, final = 1.79566 7.86288e-12 Force max component initial, final = 1.64607 3.62017e-12 Final line search alpha, max atom move = 1 3.62017e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2145 | 7.2145 | 7.2145 | 0.0 | 83.52 Neigh | 0.49603 | 0.49603 | 0.49603 | 0.0 | 5.74 Comm | 0.18663 | 0.18663 | 0.18663 | 0.0 | 2.16 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.022101 | 0.022101 | 0.022101 | 0.0 | 0.26 Other | | 0.7182 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 131 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008260 -456.1032 -456.1032 -421.32425 508.88452 239.225 -2012.0823 -456.1032 0 1008300 -456.11196 -456.11196 18.772027 111.29185 -73.972612 18.996844 -456.11196 0 1008400 -456.1125 -456.1125 -22.554709 -13.213877 -0.96480344 -53.485447 -456.1125 0 1008500 -456.1125 -456.1125 -2.385155 -1.509526 -2.5528852 -3.0930539 -456.1125 0 1008600 -456.1125 -456.1125 -0.36553604 -0.12653956 -0.31976402 -0.65030453 -456.1125 0 1008700 -456.1125 -456.1125 0.053332687 0.00048119353 0.18392413 -0.024407259 -456.1125 0 1008800 -456.1125 -456.1125 0.18208235 0.21031184 0.10796393 0.22797128 -456.1125 0 1008832 -456.1125 -456.1125 -0.058869484 -0.081246959 -0.015077178 -0.080284315 -456.1125 0 Loop time of 5.85909 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 = -456.103197297 -456.112500808 -456.112500808 Force two-norm initial, final = 1.79139 9.82366e-05 Force max component initial, final = 1.64733 6.64833e-05 Final line search alpha, max atom move = 1 6.64833e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7176 | 4.7176 | 4.7176 | 0.0 | 80.52 Neigh | 0.52482 | 0.52482 | 0.52482 | 0.0 | 8.96 Comm | 0.16997 | 0.16997 | 0.16997 | 0.0 | 2.90 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.02 Other | | 0.4453 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008832 -456.3028 -456.3028 -402.23038 402.07075 310.09763 -1918.8595 -456.3028 0 1008900 -456.31135 -456.31135 106.14619 39.574154 201.08783 77.776576 -456.31135 0 1009000 -456.31152 -456.31152 -5.5636286 0.77963021 -0.15765175 -17.312864 -456.31152 0 1009100 -456.31152 -456.31152 -0.28155146 -0.7411003 0.29615647 -0.39971056 -456.31152 0 1009200 -456.31152 -456.31152 -1.3272511 -1.1862047 -1.5716993 -1.2238494 -456.31152 0 1009300 -456.31152 -456.31152 -0.0024773992 0.011670634 -0.0027240531 -0.016378779 -456.31152 0 1009315 -456.31152 -456.31152 0.0017275375 0.034931014 -0.0024448567 -0.027303545 -456.31152 0 Loop time of 4.86902 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 = -456.302798162 -456.311521369 -456.311521369 Force two-norm initial, final = 1.70396 3.82208e-05 Force max component initial, final = 1.57054 2.85764e-05 Final line search alpha, max atom move = 1 2.85764e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9415 | 3.9415 | 3.9415 | 0.0 | 80.95 Neigh | 0.29612 | 0.29612 | 0.29612 | 0.0 | 6.08 Comm | 0.19217 | 0.19217 | 0.19217 | 0.0 | 3.95 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.02 Other | | 0.4381 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25073 ave 25073 max 25073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25073 Ave neighs/atom = 216.147 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009315 -456.48464 -456.48464 -360.98856 249.29232 391.18825 -1723.4463 -456.48464 0 1009400 -456.49168 -456.49168 25.886941 38.662482 74.564437 -35.566095 -456.49168 0 1009500 -456.49188 -456.49188 -16.980939 -19.828332 -8.1917773 -22.922708 -456.49188 0 1009600 -456.49189 -456.49189 2.30087 2.1633938 3.6046405 1.1345758 -456.49189 0 1009700 -456.49189 -456.49189 0.62763717 0.95769147 0.39236914 0.53285089 -456.49189 0 1009800 -456.49189 -456.49189 0.4646166 1.0812668 -0.023032494 0.33561552 -456.49189 0 1009900 -456.49189 -456.49189 -0.091820499 0.11033915 -0.25412747 -0.13167317 -456.49189 0 1010000 -456.49189 -456.49189 -0.00033159182 -0.00051412729 -0.00017254932 -0.00030809885 -456.49189 0 1010100 -456.49189 -456.49189 4.0065879e-08 1.2474606e-07 1.5413672e-07 -1.5868515e-07 -456.49189 0 1010132 -456.49189 -456.49189 -1.923151e-07 -4.9080043e-08 -1.0757462e-07 -4.2029065e-07 -456.49189 0 Loop time of 8.54758 on 1 procs for 817 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 = -456.48464363 -456.49188767 -456.49188767 Force two-norm initial, final = 1.53342 3.58452e-10 Force max component initial, final = 1.41021 3.4398e-10 Final line search alpha, max atom move = 1 3.4398e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7194 | 6.7194 | 6.7194 | 0.0 | 78.61 Neigh | 0.91666 | 0.91666 | 0.91666 | 0.0 | 10.72 Comm | 0.22907 | 0.22907 | 0.22907 | 0.0 | 2.68 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.00 Modify | 0.0015948 | 0.0015948 | 0.0015948 | 0.0 | 0.02 Other | | 0.6806 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4786 ave 4786 max 4786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 179 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010132 -456.63744 -456.63744 -299.87326 152.41347 322.03157 -1374.0648 -456.63744 0 1010200 -456.64233 -456.64233 45.156706 126.31347 -3.5804588 12.737111 -456.64233 0 1010300 -456.6424 -456.6424 11.458312 20.71233 7.0176949 6.6449096 -456.6424 0 1010400 -456.64244 -456.64244 0.84142991 0.62847945 1.3471873 0.54862296 -456.64244 0 1010500 -456.64244 -456.64244 0.060080079 0.19474007 0.81775926 -0.83225909 -456.64244 0 1010600 -456.64244 -456.64244 0.03094144 -0.10881452 -0.080785106 0.28242395 -456.64244 0 1010700 -456.64244 -456.64244 -0.24135586 -0.35243961 -0.22717525 -0.14445271 -456.64244 0 1010800 -456.64244 -456.64244 -0.040547038 -0.15908276 -0.030734693 0.068176342 -456.64244 0 1010900 -456.64244 -456.64244 0.00098744558 -0.015384192 0.017211036 0.0011354926 -456.64244 0 1011000 -456.64244 -456.64244 -2.0758073e-05 -2.5019275e-05 -2.8857482e-05 -8.3974631e-06 -456.64244 0 1011100 -456.64244 -456.64244 -8.1289049e-08 -4.3458465e-08 -1.9265128e-07 -7.7574057e-09 -456.64244 0 1011185 -456.64244 -456.64244 7.2880243e-09 1.009969e-08 2.8332401e-09 8.931143e-09 -456.64244 0 Loop time of 10.2469 on 1 procs for 1053 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.637440566 -456.64243806 -456.64243806 Force two-norm initial, final = 1.22617 1.26465e-11 Force max component initial, final = 1.12406 8.25961e-12 Final line search alpha, max atom move = 1 8.25961e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6207 | 8.6207 | 8.6207 | 0.0 | 84.13 Neigh | 0.31939 | 0.31939 | 0.31939 | 0.0 | 3.12 Comm | 0.41738 | 0.41738 | 0.41738 | 0.0 | 4.07 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.0021169 | 0.0021169 | 0.0021169 | 0.0 | 0.02 Other | | 0.8869 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011185 -456.75282 -456.75282 -163.95939 21.216268 473.44735 -986.54177 -456.75282 0 1011200 -456.75491 -456.75491 -0.16160503 43.314685 -212.15207 168.35257 -456.75491 0 1011300 -456.75561 -456.75561 11.025136 1.0998909 18.205236 13.770283 -456.75561 0 1011400 -456.75562 -456.75562 0.379265 -1.5083595 1.0123055 1.6338491 -456.75562 0 1011500 -456.75562 -456.75562 -0.1962963 -0.68185697 0.31037286 -0.21740478 -456.75562 0 1011600 -456.75562 -456.75562 0.00083434267 -0.0045434812 0.011457305 -0.0044107958 -456.75562 0 1011640 -456.75562 -456.75562 -0.0029634246 -0.025381631 0.0050319264 0.011459431 -456.75562 0 Loop time of 4.71401 on 1 procs for 455 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 = -456.752821102 -456.755619544 -456.755619544 Force two-norm initial, final = 0.940859 2.95271e-05 Force max component initial, final = 0.806893 2.07568e-05 Final line search alpha, max atom move = 1 2.07568e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8578 | 3.8578 | 3.8578 | 0.0 | 81.84 Neigh | 0.4473 | 0.4473 | 0.4473 | 0.0 | 9.49 Comm | 0.10259 | 0.10259 | 0.10259 | 0.0 | 2.18 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.02 Other | | 0.3052 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011640 -456.82513 -456.82513 -18.223938 -192.96165 638.4016 -500.11176 -456.82513 0 1011700 -456.82603 -456.82603 -28.936665 -31.084565 -42.610524 -13.114907 -456.82603 0 1011800 -456.82605 -456.82605 1.9831171 1.1847954 2.321472 2.4430839 -456.82605 0 1011900 -456.82605 -456.82605 0.065682513 -0.35738977 -1.520788 2.0752253 -456.82605 0 1012000 -456.82605 -456.82605 -0.039609574 -0.44408158 -0.069766255 0.39501911 -456.82605 0 1012100 -456.82605 -456.82605 -0.051406512 -0.17277281 0.1905825 -0.17202923 -456.82605 0 1012173 -456.82605 -456.82605 0.034192546 -0.034523563 0.07491058 0.062190621 -456.82605 0 Loop time of 5.2325 on 1 procs for 533 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 = -456.825128341 -456.826054323 -456.826054323 Force two-norm initial, final = 0.70338 8.85634e-05 Force max component initial, final = 0.522078 6.12461e-05 Final line search alpha, max atom move = 1 6.12461e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2764 | 4.2764 | 4.2764 | 0.0 | 81.73 Neigh | 0.27394 | 0.27394 | 0.27394 | 0.0 | 5.24 Comm | 0.27166 | 0.27166 | 0.27166 | 0.0 | 5.19 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.02 Other | | 0.4093 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012173 -456.85135 -456.85135 -22.209116 -433.20771 589.94585 -223.36548 -456.85135 0 1012200 -456.85156 -456.85156 8.8727116 -31.678553 0.21502991 58.081658 -456.85156 0 1012300 -456.85157 -456.85157 -0.78944267 -0.96001385 -0.76986424 -0.63844991 -456.85157 0 1012400 -456.85157 -456.85157 -0.27185965 -0.33178371 0.66612884 -1.1499241 -456.85157 0 1012500 -456.85157 -456.85157 0.96151098 1.1543302 1.014734 0.71546878 -456.85157 0 1012600 -456.85157 -456.85157 0.01082881 0.0077549926 0.014098576 0.010632863 -456.85157 0 1012652 -456.85157 -456.85157 0.0016843618 -0.0086229851 -0.0054584741 0.019134545 -456.85157 0 Loop time of 4.63764 on 1 procs for 479 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.851348783 -456.851574071 -456.851574071 Force two-norm initial, final = 0.629286 1.77793e-05 Force max component initial, final = 0.482444 1.56486e-05 Final line search alpha, max atom move = 1 1.56486e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0427 | 4.0427 | 4.0427 | 0.0 | 87.17 Neigh | 0.16687 | 0.16687 | 0.16687 | 0.0 | 3.60 Comm | 0.12412 | 0.12412 | 0.12412 | 0.0 | 2.68 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.02 Other | | 0.3028 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25083 ave 25083 max 25083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25083 Ave neighs/atom = 216.233 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012652 -456.83723 -456.83723 -99.62545 -815.54557 524.76695 -8.097726 -456.83723 0 1012700 -456.83742 -456.83742 1.2511056 -2.054299 -4.219837 10.027453 -456.83742 0 1012800 -456.83742 -456.83742 -0.57129523 -3.3504148 -2.0431455 3.6796746 -456.83742 0 1012900 -456.83742 -456.83742 0.012664275 -0.27596743 -0.82669004 1.1406503 -456.83742 0 1013000 -456.83742 -456.83742 -0.037599459 -0.060543388 -0.069511367 0.017256379 -456.83742 0 1013093 -456.83742 -456.83742 7.6342601e-06 -5.4291401e-05 -9.9749192e-06 8.7169101e-05 -456.83742 0 Loop time of 4.16517 on 1 procs for 441 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 = -456.837226607 -456.837420205 -456.837420205 Force two-norm initial, final = 0.794063 2.98066e-07 Force max component initial, final = 0.666926 7.12793e-08 Final line search alpha, max atom move = 1 7.12793e-08 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4627 | 3.4627 | 3.4627 | 0.0 | 83.14 Neigh | 0.04668 | 0.04668 | 0.04668 | 0.0 | 1.12 Comm | 0.20224 | 0.20224 | 0.20224 | 0.0 | 4.86 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.02122 | 0.02122 | 0.02122 | 0.0 | 0.51 Other | | 0.4321 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013093 -456.7918 -456.7918 58.784098 -918.18682 661.43881 433.1003 -456.7918 0 1013100 -456.79234 -456.79234 4.8088084 27.28734 -32.038829 19.177913 -456.79234 0 1013200 -456.7925 -456.7925 1.6271821 -1.5453372 3.9809455 2.4459381 -456.7925 0 1013300 -456.7925 -456.7925 -0.19372278 0.40487347 0.67082881 -1.6568706 -456.7925 0 1013399 -456.7925 -456.7925 -0.086264577 -0.14208562 0.026600296 -0.14330841 -456.7925 0 Loop time of 3.10975 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 = -456.791798381 -456.792500532 -456.792500532 Force two-norm initial, final = 0.998549 0.000181333 Force max component initial, final = 0.750821 0.000117176 Final line search alpha, max atom move = 1 0.000117176 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4238 | 2.4238 | 2.4238 | 0.0 | 77.94 Neigh | 0.29517 | 0.29517 | 0.29517 | 0.0 | 9.49 Comm | 0.11238 | 0.11238 | 0.11238 | 0.0 | 3.61 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.02 Other | | 0.2776 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013399 -456.7254 -456.7254 72.664819 -942.54379 594.19725 566.341 -456.7254 0 1013400 -456.72566 -456.72566 -87.648675 -55.296232 20.286558 -227.93635 -456.72566 0 1013500 -456.7265 -456.7265 6.3408838 13.057181 3.5381971 2.4272729 -456.7265 0 1013600 -456.72651 -456.72651 1.7705275 1.9314201 1.6064737 1.7736886 -456.72651 0 1013700 -456.72651 -456.72651 0.55138665 1.1840099 0.59092894 -0.12077889 -456.72651 0 1013800 -456.72651 -456.72651 -0.21754733 -0.27531088 -0.19783344 -0.17949766 -456.72651 0 1013900 -456.72651 -456.72651 0.00067562441 -0.001846416 0.0050418232 -0.0011685339 -456.72651 0 1013905 -456.72651 -456.72651 -0.0017399097 -0.019686186 0.02537681 -0.010910353 -456.72651 0 Loop time of 5.04874 on 1 procs for 506 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 = -456.725400592 -456.726506805 -456.726506805 Force two-norm initial, final = 1.03702 2.82777e-05 Force max component initial, final = 0.770765 2.07475e-05 Final line search alpha, max atom move = 1 2.07475e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2841 | 4.2841 | 4.2841 | 0.0 | 84.86 Neigh | 0.20145 | 0.20145 | 0.20145 | 0.0 | 3.99 Comm | 0.12753 | 0.12753 | 0.12753 | 0.0 | 2.53 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.02 Other | | 0.4343 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013905 -456.64799 -456.64799 162.68788 -845.61777 589.78166 743.89974 -456.64799 0 1014000 -456.64946 -456.64946 -14.667663 -7.8047493 -8.744098 -27.454143 -456.64946 0 1014100 -456.64947 -456.64947 1.2759178 6.4139424 -2.7851269 0.19893781 -456.64947 0 1014200 -456.64947 -456.64947 -0.028031873 0.52343874 -0.15698771 -0.45054665 -456.64947 0 1014300 -456.64947 -456.64947 -0.0029669903 -0.014503938 -0.040333059 0.045936027 -456.64947 0 1014400 -456.64947 -456.64947 -4.3481449e-05 0.00018681972 -4.6713793e-05 -0.00027055027 -456.64947 0 1014500 -456.64947 -456.64947 -3.1673367e-06 -3.5296128e-05 -1.2447152e-05 3.824127e-05 -456.64947 0 1014600 -456.64947 -456.64947 -2.1190906e-07 -1.3813351e-07 -2.6777721e-07 -2.2981646e-07 -456.64947 0 1014611 -456.64947 -456.64947 -6.0326484e-08 -2.4381141e-08 -1.3081022e-08 -1.4351729e-07 -456.64947 0 Loop time of 6.96254 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.647989021 -456.6494704 -456.6494704 Force two-norm initial, final = 1.05985 1.49207e-10 Force max component initial, final = 0.691533 1.17354e-10 Final line search alpha, max atom move = 1 1.17354e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0483 | 6.0483 | 6.0483 | 0.0 | 86.87 Neigh | 0.31015 | 0.31015 | 0.31015 | 0.0 | 4.45 Comm | 0.12186 | 0.12186 | 0.12186 | 0.0 | 1.75 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.042128 | 0.042128 | 0.042128 | 0.0 | 0.61 Other | | 0.4398 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014611 -456.57044 -456.57044 198.0078 -670.67025 507.51964 757.174 -456.57044 0 1014700 -456.57187 -456.57187 -0.53129697 8.7263262 -12.117056 1.7968391 -456.57187 0 1014800 -456.57188 -456.57188 -1.1184573 1.1078961 -1.0782186 -3.3850492 -456.57188 0 1014900 -456.57188 -456.57188 -0.0073834597 0.027942914 -0.075424004 0.025330711 -456.57188 0 1015000 -456.57188 -456.57188 -0.00048159153 8.4732498e-05 -2.8574744e-05 -0.0015009324 -456.57188 0 1015100 -456.57188 -456.57188 -5.9223095e-08 -1.1345718e-07 -9.3782472e-08 2.9570369e-08 -456.57188 0 1015131 -456.57188 -456.57188 1.1903366e-08 -9.1142265e-09 -9.4561018e-09 5.4280426e-08 -456.57188 0 Loop time of 5.07647 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 = -456.570439484 -456.571875627 -456.571875627 Force two-norm initial, final = 0.948438 4.8476e-11 Force max component initial, final = 0.619264 4.43904e-11 Final line search alpha, max atom move = 1 4.43904e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3278 | 4.3278 | 4.3278 | 0.0 | 85.25 Neigh | 0.16683 | 0.16683 | 0.16683 | 0.0 | 3.29 Comm | 0.12686 | 0.12686 | 0.12686 | 0.0 | 2.50 Output | 0.020607 | 0.020607 | 0.020607 | 0.0 | 0.41 Modify | 0.02143 | 0.02143 | 0.02143 | 0.0 | 0.42 Other | | 0.413 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015131 -456.50257 -456.50257 114.74357 -647.56354 333.86108 657.93318 -456.50257 0 1015200 -456.5036 -456.5036 -5.6895918 -11.315099 2.4268985 -8.1805751 -456.5036 0 1015300 -456.50363 -456.50363 -2.2921161 -1.6511656 -0.74404202 -4.4811407 -456.50363 0 1015400 -456.50363 -456.50363 0.26583891 -0.75196322 1.0843815 0.46509843 -456.50363 0 1015500 -456.50363 -456.50363 0.14331773 0.15333442 0.11248127 0.16413751 -456.50363 0 1015600 -456.50363 -456.50363 -4.3983024e-05 3.9782368e-05 2.7131141e-05 -0.00019886258 -456.50363 0 1015700 -456.50363 -456.50363 1.2554049e-06 1.2880027e-06 1.3201587e-06 1.1580535e-06 -456.50363 0 1015725 -456.50363 -456.50363 1.3355129e-07 2.2695269e-07 3.9589955e-08 1.3411123e-07 -456.50363 0 Loop time of 5.82889 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 = -456.502568342 -456.503630921 -456.503630921 Force two-norm initial, final = 0.822436 2.25003e-10 Force max component initial, final = 0.538161 1.85693e-10 Final line search alpha, max atom move = 1 1.85693e-10 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8996 | 4.8996 | 4.8996 | 0.0 | 84.06 Neigh | 0.19309 | 0.19309 | 0.19309 | 0.0 | 3.31 Comm | 0.31878 | 0.31878 | 0.31878 | 0.0 | 5.47 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.02 Other | | 0.4161 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015725 -456.44901 -456.44901 22.292998 -487.4941 288.46234 265.91075 -456.44901 0 1015800 -456.44953 -456.44953 9.3019891 38.028442 -18.671468 8.5489934 -456.44953 0 1015900 -456.44955 -456.44955 -9.9356 -15.182384 2.6661944 -17.29061 -456.44955 0 1016000 -456.44955 -456.44955 -0.26428525 -0.65928381 0.77132173 -0.90489368 -456.44955 0 1016100 -456.44955 -456.44955 -0.11240698 0.13216975 -0.082849696 -0.38654099 -456.44955 0 1016200 -456.44955 -456.44955 -0.039095303 0.067565058 -0.025891585 -0.15895938 -456.44955 0 1016206 -456.44955 -456.44955 0.022436936 -0.020462953 -0.0069823109 0.094756073 -456.44955 0 Loop time of 4.71709 on 1 procs for 481 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 = -456.44900806 -456.449548495 -456.449548495 Force two-norm initial, final = 0.52927 9.24714e-05 Force max component initial, final = 0.398777 7.7508e-05 Final line search alpha, max atom move = 1 7.7508e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9878 | 3.9878 | 3.9878 | 0.0 | 84.54 Neigh | 0.19251 | 0.19251 | 0.19251 | 0.0 | 4.08 Comm | 0.1698 | 0.1698 | 0.1698 | 0.0 | 3.60 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.02 Other | | 0.3658 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016206 -456.41366 -456.41366 15.727387 -324.49884 109.7057 261.9753 -456.41366 0 1016300 -456.4139 -456.4139 -5.4131509 -10.901435 -3.7685918 -1.5694255 -456.4139 0 1016400 -456.4139 -456.4139 3.1804941 1.7135034 3.0768486 4.7511304 -456.4139 0 1016500 -456.4139 -456.4139 -0.0092713011 0.0083991003 -0.012695753 -0.023517251 -456.4139 0 1016600 -456.4139 -456.4139 -5.3794847e-06 8.3812909e-05 7.4254339e-05 -0.0001742057 -456.4139 0 1016700 -456.4139 -456.4139 2.5074718e-07 3.0131867e-07 1.8275567e-07 2.681672e-07 -456.4139 0 1016722 -456.4139 -456.4139 1.3355821e-07 2.5032196e-07 8.2840387e-08 6.7512293e-08 -456.4139 0 Loop time of 4.97791 on 1 procs for 516 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.413664554 -456.413898622 -456.413898622 Force two-norm initial, final = 0.363213 2.23892e-10 Force max component initial, final = 0.265449 2.04795e-10 Final line search alpha, max atom move = 1 2.04795e-10 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3738 | 4.3738 | 4.3738 | 0.0 | 87.86 Neigh | 0.11357 | 0.11357 | 0.11357 | 0.0 | 2.28 Comm | 0.14663 | 0.14663 | 0.14663 | 0.0 | 2.95 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.02 Other | | 0.3426 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016722 -456.39943 -456.39943 -123.43447 -143.57673 -16.485965 -210.24072 -456.39943 0 1016800 -456.3995 -456.3995 8.7957071 10.444812 -4.0270508 19.96936 -456.3995 0 1016900 -456.39951 -456.39951 -0.65125195 -1.3271324 1.6231688 -2.2497922 -456.39951 0 1017000 -456.39951 -456.39951 -1.2375154 -1.6976265 -2.9087773 0.89385759 -456.39951 0 1017100 -456.39951 -456.39951 -0.053002231 0.62385125 -0.25299688 -0.52986106 -456.39951 0 1017164 -456.39951 -456.39951 -0.00111203 -0.0033234757 -0.0028502799 0.0028376658 -456.39951 0 Loop time of 4.47893 on 1 procs for 442 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 = -456.399429269 -456.399514385 -456.399514385 Force two-norm initial, final = 0.210567 1.7201e-05 Force max component initial, final = 0.171985 3.57635e-06 Final line search alpha, max atom move = 1 3.57635e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8212 | 3.8212 | 3.8212 | 0.0 | 85.31 Neigh | 0.29402 | 0.29402 | 0.29402 | 0.0 | 6.56 Comm | 0.067567 | 0.067567 | 0.067567 | 0.0 | 1.51 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.02 Other | | 0.2951 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017164 -456.40833 -456.40833 -78.606546 -3.4091416 -57.403801 -175.0067 -456.40833 0 1017200 -456.4084 -456.4084 -1.7902555 -6.3256825 2.8417173 -1.8868014 -456.4084 0 1017300 -456.40841 -456.40841 -1.2777065 1.302457 -2.0378291 -3.0977476 -456.40841 0 1017400 -456.40841 -456.40841 -0.26414738 -0.40471542 -0.22050696 -0.16721977 -456.40841 0 1017500 -456.40841 -456.40841 -0.085848256 -0.014221604 0.20799539 -0.45131855 -456.40841 0 1017600 -456.40841 -456.40841 0.0017711453 0.0072568596 0.0033134456 -0.0052568694 -456.40841 0 1017700 -456.40841 -456.40841 0.0001227097 0.0016759991 -0.00069053107 -0.00061733898 -456.40841 0 1017800 -456.40841 -456.40841 3.5145633e-05 1.9934123e-05 6.6886369e-05 1.8616409e-05 -456.40841 0 1017900 -456.40841 -456.40841 -1.5272249e-07 -1.5255387e-07 -1.9112527e-07 -1.1448834e-07 -456.40841 0 1018000 -456.40841 -456.40841 -9.8011515e-08 -1.0172721e-07 -1.7877068e-07 -1.3536664e-08 -456.40841 0 1018037 -456.40841 -456.40841 4.946262e-09 1.738053e-09 4.1863248e-09 8.9144083e-09 -456.40841 0 Loop time of 8.33025 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 = -456.408331196 -456.40840761 -456.40840761 Force two-norm initial, final = 0.156143 1.02106e-11 Force max component initial, final = 0.143153 7.29181e-12 Final line search alpha, max atom move = 1 7.29181e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4026 | 7.4026 | 7.4026 | 0.0 | 88.86 Neigh | 0.12861 | 0.12861 | 0.12861 | 0.0 | 1.54 Comm | 0.18143 | 0.18143 | 0.18143 | 0.0 | 2.18 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0017271 | 0.0017271 | 0.0017271 | 0.0 | 0.02 Other | | 0.6155 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018037 -456.43902 -456.43902 -124.52258 184.41528 -172.06472 -385.91832 -456.43902 0 1018100 -456.43932 -456.43932 -0.67991305 1.9065079 5.7430474 -9.6892945 -456.43932 0 1018200 -456.43933 -456.43933 -0.0071702432 -0.043758958 0.16071171 -0.13846348 -456.43933 0 1018300 -456.43933 -456.43933 0.033605279 0.011844914 0.055564199 0.033406724 -456.43933 0 1018400 -456.43933 -456.43933 -0.0026349344 -0.040093415 0.00095243824 0.031236173 -456.43933 0 1018453 -456.43933 -456.43933 -0.00042621147 -0.00046368022 -0.00063827254 -0.00017668167 -456.43933 0 Loop time of 4.09167 on 1 procs for 416 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 = -456.439023783 -456.439328561 -456.439328561 Force two-norm initial, final = 0.38818 1.31628e-06 Force max component initial, final = 0.31566 5.22057e-07 Final line search alpha, max atom move = 1 5.22057e-07 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.464 | 3.464 | 3.464 | 0.0 | 84.66 Neigh | 0.14579 | 0.14579 | 0.14579 | 0.0 | 3.56 Comm | 0.10525 | 0.10525 | 0.10525 | 0.0 | 2.57 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.02 Other | | 0.3757 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018453 -456.4892 -456.4892 -196.45623 464.9663 -297.97714 -756.35786 -456.4892 0 1018500 -456.49009 -456.49009 10.187661 -24.525011 35.645922 19.442072 -456.49009 0 1018600 -456.49017 -456.49017 -8.8823056 -12.543434 -5.1944868 -8.9089965 -456.49017 0 1018700 -456.49018 -456.49018 1.8416804 4.1864197 1.8012874 -0.46266577 -456.49018 0 1018800 -456.49018 -456.49018 0.020054407 0.39061097 -0.67415014 0.34370239 -456.49018 0 1018900 -456.49018 -456.49018 -0.00081424627 0.0019744596 -0.0023467591 -0.0020704393 -456.49018 0 1019000 -456.49018 -456.49018 -0.0014203127 -0.0032787139 -0.003468984 0.0024867596 -456.49018 0 1019100 -456.49018 -456.49018 -2.9518998e-05 -8.4569e-05 8.5008955e-06 -1.2488889e-05 -456.49018 0 1019200 -456.49018 -456.49018 -1.1872825e-06 -1.2817196e-06 -1.4342796e-06 -8.4584822e-07 -456.49018 0 1019300 -456.49018 -456.49018 -4.5195534e-08 -6.4676454e-08 -4.7128038e-08 -2.3782109e-08 -456.49018 0 1019387 -456.49018 -456.49018 9.6646007e-09 3.1926985e-08 1.7376224e-08 -2.0309407e-08 -456.49018 0 Loop time of 9.15338 on 1 procs for 934 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 = -456.489202349 -456.490178089 -456.490178089 Force two-norm initial, final = 0.779916 3.44473e-11 Force max component initial, final = 0.618614 2.61051e-11 Final line search alpha, max atom move = 1 2.61051e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7581 | 7.7581 | 7.7581 | 0.0 | 84.76 Neigh | 0.33785 | 0.33785 | 0.33785 | 0.0 | 3.69 Comm | 0.30556 | 0.30556 | 0.30556 | 0.0 | 3.34 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.0018513 | 0.0018513 | 0.0018513 | 0.0 | 0.02 Other | | 0.7497 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 84 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019387 -456.55473 -456.55473 -194.47458 639.38461 -335.20694 -887.60141 -456.55473 0 1019400 -456.55575 -456.55575 -164.24625 -57.181236 -271.63426 -163.92325 -456.55575 0 1019500 -456.55611 -456.55611 21.700547 28.35188 -4.5348297 41.28459 -456.55611 0 1019600 -456.55612 -456.55612 4.0978234 1.1209826 13.135675 -1.9631877 -456.55612 0 1019700 -456.55612 -456.55612 1.214375 3.5977693 1.2492511 -1.2038955 -456.55612 0 1019800 -456.55612 -456.55612 -0.012180177 -0.01071914 -0.010200707 -0.015620683 -456.55612 0 1019900 -456.55612 -456.55612 -2.2698287e-05 -4.8575549e-05 -3.0128245e-05 1.0608931e-05 -456.55612 0 1019911 -456.55612 -456.55612 1.7490385e-06 1.7428877e-05 1.5920664e-05 -2.8102425e-05 -456.55612 0 Loop time of 5.30351 on 1 procs for 524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.554728438 -456.556123021 -456.556123021 Force two-norm initial, final = 0.953227 6.54403e-08 Force max component initial, final = 0.72587 2.29847e-08 Final line search alpha, max atom move = 1 2.29847e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3847 | 4.3847 | 4.3847 | 0.0 | 82.68 Neigh | 0.32237 | 0.32237 | 0.32237 | 0.0 | 6.08 Comm | 0.14975 | 0.14975 | 0.14975 | 0.0 | 2.82 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.02 Other | | 0.4454 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019911 -456.63087 -456.63087 -184.78114 670.9007 -493.38866 -731.85544 -456.63087 0 1020000 -456.63226 -456.63226 -67.558864 -46.033543 -93.906487 -62.736563 -456.63226 0 1020100 -456.63228 -456.63228 1.0356806 0.95839637 2.697185 -0.5485396 -456.63228 0 1020200 -456.63228 -456.63228 0.034506182 0.54247553 -0.54891128 0.10995429 -456.63228 0 1020300 -456.63228 -456.63228 -0.030152822 0.075983243 0.012704451 -0.17914616 -456.63228 0 1020398 -456.63228 -456.63228 -1.1797104e-05 -2.1019884e-05 -8.3558952e-05 6.9187526e-05 -456.63228 0 Loop time of 4.90803 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 = -456.630869145 -456.632280079 -456.632280079 Force two-norm initial, final = 0.929 1.76142e-07 Force max component initial, final = 0.598432 6.833e-08 Final line search alpha, max atom move = 1 6.833e-08 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1389 | 4.1389 | 4.1389 | 0.0 | 84.33 Neigh | 0.29153 | 0.29153 | 0.29153 | 0.0 | 5.94 Comm | 0.18799 | 0.18799 | 0.18799 | 0.0 | 3.83 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.02 Other | | 0.2884 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 66 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020398 -456.70686 -456.70686 -87.480699 923.30627 -541.71227 -644.03609 -456.70686 0 1020400 -456.70714 -456.70714 -158.15784 -218.722 -78.552835 -177.19869 -456.70714 0 1020500 -456.7082 -456.7082 -1.5698723 -1.7788552 -2.5616221 -0.36913963 -456.7082 0 1020600 -456.7082 -456.7082 -0.39202594 0.9330606 -1.9256582 -0.18348019 -456.7082 0 1020700 -456.70821 -456.70821 0.9322001 2.7775688 -1.1573887 1.1764202 -456.70821 0 1020800 -456.70821 -456.70821 0.04436666 0.0124415 0.049705225 0.070953257 -456.70821 0 1020900 -456.70821 -456.70821 0.00038241575 0.0051030658 -0.0073591893 0.0034033709 -456.70821 0 1021000 -456.70821 -456.70821 -0.00065960028 -0.00064536207 -0.00091102374 -0.00042241502 -456.70821 0 1021077 -456.70821 -456.70821 2.5873414e-05 -6.5939269e-06 -1.6228333e-05 0.0001004425 -456.70821 0 Loop time of 6.67878 on 1 procs for 679 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.706859119 -456.708205325 -456.708205325 Force two-norm initial, final = 1.04023 8.83794e-08 Force max component initial, final = 0.754895 8.21323e-08 Final line search alpha, max atom move = 1 8.21323e-08 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8178 | 5.8178 | 5.8178 | 0.0 | 87.11 Neigh | 0.23395 | 0.23395 | 0.23395 | 0.0 | 3.50 Comm | 0.20965 | 0.20965 | 0.20965 | 0.0 | 3.14 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0013595 | 0.0013595 | 0.0013595 | 0.0 | 0.02 Other | | 0.4158 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021077 -456.7742 -456.7742 -196.15732 789.28048 -665.95186 -711.80057 -456.7742 0 1021100 -456.7754 -456.7754 -6.8353002 2.2173986 -33.16377 10.44047 -456.7754 0 1021200 -456.77553 -456.77553 6.5543671 7.5393322 3.2196117 8.9041574 -456.77553 0 1021300 -456.77553 -456.77553 1.1617101 0.60381544 -0.22515865 3.1064736 -456.77553 0 1021400 -456.77553 -456.77553 0.46859184 -1.0383594 2.1795492 0.26458577 -456.77553 0 1021500 -456.77553 -456.77553 -0.018539373 0.026818529 -0.076633538 -0.0058031114 -456.77553 0 1021600 -456.77553 -456.77553 -0.0020512389 -0.0026407542 -0.0049308923 0.00141793 -456.77553 0 1021700 -456.77553 -456.77553 -7.3696386e-05 -0.00010643775 9.1218958e-05 -0.00020587036 -456.77553 0 1021800 -456.77553 -456.77553 -2.8291906e-07 1.9388404e-07 -7.2423753e-07 -3.1840368e-07 -456.77553 0 1021889 -456.77553 -456.77553 -1.4299408e-09 -7.0115533e-09 -1.0716687e-09 3.7933995e-09 -456.77553 0 Loop time of 7.90072 on 1 procs for 812 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.774196126 -456.775532696 -456.775532696 Force two-norm initial, final = 1.04169 8.94472e-12 Force max component initial, final = 0.64528 5.72971e-12 Final line search alpha, max atom move = 1 5.72971e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7864 | 6.7864 | 6.7864 | 0.0 | 85.90 Neigh | 0.37162 | 0.37162 | 0.37162 | 0.0 | 4.70 Comm | 0.12248 | 0.12248 | 0.12248 | 0.0 | 1.55 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.00 Modify | 0.0015559 | 0.0015559 | 0.0015559 | 0.0 | 0.02 Other | | 0.6183 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021889 -456.82253 -456.82253 -63.047987 903.52122 -651.95147 -440.71371 -456.82253 0 1021900 -456.82314 -456.82314 -3.2944737 -24.385748 -28.614417 43.116744 -456.82314 0 1022000 -456.82325 -456.82325 -0.60182201 -12.680041 13.846496 -2.9719212 -456.82325 0 1022100 -456.82325 -456.82325 0.13822202 -1.0358236 1.5811467 -0.13065703 -456.82325 0 1022200 -456.82325 -456.82325 -0.12216243 -0.67633832 0.41173004 -0.10187901 -456.82325 0 1022300 -456.82325 -456.82325 -0.035188582 -0.023126153 -0.024157326 -0.058282268 -456.82325 0 1022400 -456.82325 -456.82325 -9.6621777e-05 -0.00055158937 0.00084689351 -0.00058516947 -456.82325 0 1022449 -456.82325 -456.82325 -0.00074124806 -0.00052296905 -0.0012964349 -0.00040434024 -456.82325 0 Loop time of 5.51717 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 = -456.822529466 -456.823250567 -456.823250567 Force two-norm initial, final = 0.987372 1.1948e-06 Force max component initial, final = 0.738593 1.06005e-06 Final line search alpha, max atom move = 1 1.06005e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7258 | 4.7258 | 4.7258 | 0.0 | 85.66 Neigh | 0.27926 | 0.27926 | 0.27926 | 0.0 | 5.06 Comm | 0.1298 | 0.1298 | 0.1298 | 0.0 | 2.35 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.02 Other | | 0.381 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022449 -456.83873 -456.83873 -29.958039 754.04991 -692.09647 -151.82755 -456.83873 0 1022500 -456.83898 -456.83898 2.7487554 3.3912879 1.0254201 3.8295582 -456.83898 0 1022600 -456.83899 -456.83899 3.8012857 4.2555403 -0.48798942 7.6363063 -456.83899 0 1022700 -456.83899 -456.83899 0.30301779 -0.51879751 1.4480536 -0.020202676 -456.83899 0 1022800 -456.83899 -456.83899 -0.3154731 -0.54971158 -0.009785783 -0.38692195 -456.83899 0 1022900 -456.83899 -456.83899 0.019926239 -0.026267908 0.082777497 0.0032691272 -456.83899 0 1022905 -456.83899 -456.83899 -0.0026520725 0.0042427262 -0.0098692067 -0.0023297369 -456.83899 0 Loop time of 4.38673 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 = -456.838728911 -456.838988872 -456.838988872 Force two-norm initial, final = 0.847184 1.18023e-05 Force max component initial, final = 0.616383 8.06964e-06 Final line search alpha, max atom move = 1 8.06964e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6933 | 3.6933 | 3.6933 | 0.0 | 84.19 Neigh | 0.032693 | 0.032693 | 0.032693 | 0.0 | 0.75 Comm | 0.12225 | 0.12225 | 0.12225 | 0.0 | 2.79 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.02 Other | | 0.5375 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022905 -456.81523 -456.81523 15.78547 550.23372 -719.78122 216.90391 -456.81523 0 1023000 -456.81552 -456.81552 -0.38133726 -4.6563642 4.6053199 -1.0929674 -456.81552 0 1023100 -456.81552 -456.81552 -0.24394345 -2.3831911 3.1455656 -1.4942048 -456.81552 0 1023200 -456.81552 -456.81552 -0.026824425 -0.069852275 0.029465799 -0.040086799 -456.81552 0 1023300 -456.81552 -456.81552 0.0038882697 0.0062553675 0.0024769576 0.002932484 -456.81552 0 1023400 -456.81552 -456.81552 -3.2359796e-08 1.8157259e-07 1.1567975e-07 -3.9433173e-07 -456.81552 0 1023500 -456.81552 -456.81552 4.5591566e-09 -2.2361045e-08 -3.2371128e-08 6.8409643e-08 -456.81552 0 1023522 -456.81552 -456.81552 4.8318451e-09 6.5758994e-09 -7.1681566e-09 1.5087793e-08 -456.81552 0 Loop time of 5.91352 on 1 procs for 617 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 = -456.815227183 -456.815519639 -456.815519639 Force two-norm initial, final = 0.764806 1.98499e-11 Force max component initial, final = 0.588361 1.23323e-11 Final line search alpha, max atom move = 1 1.23323e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7891 | 4.7891 | 4.7891 | 0.0 | 80.99 Neigh | 0.15766 | 0.15766 | 0.15766 | 0.0 | 2.67 Comm | 0.22487 | 0.22487 | 0.22487 | 0.0 | 3.80 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0012226 | 0.0012226 | 0.0012226 | 0.0 | 0.02 Other | | 0.7404 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023522 -456.74566 -456.74566 139.76893 422.15492 -666.82763 663.9795 -456.74566 0 1023600 -456.74686 -456.74686 5.7579555 -2.5910399 14.727296 5.137611 -456.74686 0 1023700 -456.74688 -456.74688 5.2384814 2.9508962 1.5226023 11.241946 -456.74688 0 1023800 -456.74688 -456.74688 0.24206809 0.9949366 0.25010985 -0.51884217 -456.74688 0 1023900 -456.74688 -456.74688 -0.36007539 -0.36526365 -0.48840971 -0.22655282 -456.74688 0 1024000 -456.74688 -456.74688 -0.34653281 -0.55024677 -0.49984103 0.010489376 -456.74688 0 1024100 -456.74688 -456.74688 -0.80341315 -0.90335809 -0.20704033 -1.299841 -456.74688 0 1024200 -456.74688 -456.74688 -0.19504652 -0.18617996 -0.21788883 -0.18107076 -456.74688 0 1024300 -456.74688 -456.74688 0.019043241 -0.016814798 -0.003030507 0.076975027 -456.74688 0 1024400 -456.74688 -456.74688 -2.2996318e-05 -2.6297977e-05 -3.1190708e-05 -1.150027e-05 -456.74688 0 1024500 -456.74688 -456.74688 4.0863385e-08 -6.0947739e-08 9.9455653e-08 8.4082241e-08 -456.74688 0 1024573 -456.74688 -456.74688 1.348286e-09 2.2832066e-10 4.5315234e-10 3.363385e-09 -456.74688 0 Loop time of 10.1693 on 1 procs for 1051 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 = -456.745661081 -456.74688332 -456.74688332 Force two-norm initial, final = 0.864534 4.82328e-12 Force max component initial, final = 0.54508 2.74903e-12 Final line search alpha, max atom move = 1 2.74903e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.743 | 8.743 | 8.743 | 0.0 | 85.97 Neigh | 0.31975 | 0.31975 | 0.31975 | 0.0 | 3.14 Comm | 0.27806 | 0.27806 | 0.27806 | 0.0 | 2.73 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.00 Modify | 0.0020349 | 0.0020349 | 0.0020349 | 0.0 | 0.02 Other | | 0.826 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024573 -456.62961 -456.62961 236.40376 89.261845 -501.90939 1121.8588 -456.62961 0 1024600 -456.63239 -456.63239 27.456832 37.073757 126.36032 -81.06358 -456.63239 0 1024700 -456.63268 -456.63268 -1.447184 1.1757643 2.9012031 -8.4185196 -456.63268 0 1024800 -456.63268 -456.63268 -1.0620225 -0.1437331 -0.027345197 -3.0149891 -456.63268 0 1024900 -456.63269 -456.63269 0.82155053 0.9671938 0.82073254 0.67672526 -456.63269 0 1025000 -456.63269 -456.63269 -0.3000029 -0.35046891 -0.22756701 -0.32197279 -456.63269 0 1025100 -456.63269 -456.63269 0.0033424048 0.0029110922 0.0025536561 0.004562466 -456.63269 0 1025123 -456.63269 -456.63269 -0.00013643049 0.0037097101 -0.0032336864 -0.00088531521 -456.63269 0 Loop time of 5.51214 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 = -456.629607176 -456.632685432 -456.632685432 Force two-norm initial, final = 1.0558 4.10451e-06 Force max component initial, final = 0.917106 3.03307e-06 Final line search alpha, max atom move = 1 3.03307e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5807 | 4.5807 | 4.5807 | 0.0 | 83.10 Neigh | 0.37109 | 0.37109 | 0.37109 | 0.0 | 6.73 Comm | 0.17152 | 0.17152 | 0.17152 | 0.0 | 3.11 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.02 Other | | 0.3876 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4794 ave 4794 max 4794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025123 -456.47321 -456.47321 355.4215 -54.445408 -432.79122 1553.5011 -456.47321 0 1025200 -456.47949 -456.47949 11.449086 8.1948502 16.710813 9.4415939 -456.47949 0 1025300 -456.47954 -456.47954 5.4270709 3.4848745 7.8892915 4.9070467 -456.47954 0 1025400 -456.47955 -456.47955 -0.22797666 0.34419072 -0.61680889 -0.4113118 -456.47955 0 1025500 -456.47955 -456.47955 0.070963294 -0.058529755 0.13304644 0.13837319 -456.47955 0 1025600 -456.47955 -456.47955 0.39947007 0.56766007 0.36473145 0.26601869 -456.47955 0 1025700 -456.47955 -456.47955 0.013279082 0.0013622602 0.0048027005 0.033672284 -456.47955 0 1025800 -456.47955 -456.47955 0.020759933 0.029657293 0.022994156 0.0096283492 -456.47955 0 1025900 -456.47955 -456.47955 -3.176721e-05 -5.2765596e-05 -5.2328244e-05 9.7922113e-06 -456.47955 0 1026000 -456.47955 -456.47955 4.012492e-08 5.1432872e-08 4.8367952e-08 2.0573937e-08 -456.47955 0 1026056 -456.47955 -456.47955 7.5265159e-08 5.8396245e-08 1.3006279e-07 3.7336446e-08 -456.47955 0 Loop time of 9.17295 on 1 procs for 933 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.473207624 -456.479546828 -456.479546828 Force two-norm initial, final = 1.38811 1.25797e-10 Force max component initial, final = 1.27014 1.0638e-10 Final line search alpha, max atom move = 1 1.0638e-10 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5367 | 7.5367 | 7.5367 | 0.0 | 82.16 Neigh | 0.44037 | 0.44037 | 0.44037 | 0.0 | 4.80 Comm | 0.35139 | 0.35139 | 0.35139 | 0.0 | 3.83 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.00 Modify | 0.0018373 | 0.0018373 | 0.0018373 | 0.0 | 0.02 Other | | 0.8423 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4788 ave 4788 max 4788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026056 -456.28866 -456.28866 422.88 -263.0825 -344.05031 1875.7728 -456.28866 0 1026100 -456.29657 -456.29657 393.7985 779.32177 204.57397 197.49977 -456.29657 0 1026200 -456.29702 -456.29702 -2.0642077 -2.3286886 -5.1689162 1.3049817 -456.29702 0 1026300 -456.29703 -456.29703 0.31193992 0.5090623 -2.2172961 2.6440536 -456.29703 0 1026400 -456.29703 -456.29703 0.68792712 1.0374406 0.53659855 0.48974225 -456.29703 0 1026500 -456.29703 -456.29703 0.51773665 0.41007807 0.74981674 0.39331515 -456.29703 0 1026566 -456.29703 -456.29703 0.11235122 0.037446159 0.13367946 0.16592803 -456.29703 0 Loop time of 5.26814 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 = -456.288657912 -456.297027452 -456.297027452 Force two-norm initial, final = 1.65703 0.000179788 Force max component initial, final = 1.53403 0.000135668 Final line search alpha, max atom move = 1 0.000135668 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8935 | 3.8935 | 3.8935 | 0.0 | 73.91 Neigh | 0.55083 | 0.55083 | 0.55083 | 0.0 | 10.46 Comm | 0.24875 | 0.24875 | 0.24875 | 0.0 | 4.72 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.02 Other | | 0.5739 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 216.828 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026566 -456.08804 -456.08804 495.23701 -328.09021 -338.30078 2152.102 -456.08804 0 1026600 -456.09725 -456.09725 -21.013075 -20.629603 -24.868404 -17.54122 -456.09725 0 1026700 -456.09778 -456.09778 -17.693026 -24.641197 -16.63686 -11.801021 -456.09778 0 1026800 -456.09779 -456.09779 1.0217547 8.024234 1.930369 -6.8893388 -456.09779 0 1026900 -456.09779 -456.09779 4.515383 5.1383476 7.8939485 0.51385293 -456.09779 0 1027000 -456.09779 -456.09779 0.31849536 0.49727757 0.14634382 0.3118647 -456.09779 0 1027100 -456.09779 -456.09779 0.59333033 0.31676515 0.47941934 0.98380649 -456.09779 0 1027200 -456.09779 -456.09779 0.034531064 0.082269609 0.00087159924 0.020451986 -456.09779 0 1027300 -456.09779 -456.09779 0.00032349093 0.00015530071 0.00034244877 0.00047272332 -456.09779 0 1027400 -456.09779 -456.09779 -1.0943167e-05 -1.3516176e-05 -7.5697928e-06 -1.1743533e-05 -456.09779 0 1027460 -456.09779 -456.09779 1.7983556e-08 1.1223564e-07 7.5741928e-09 -6.5859168e-08 -456.09779 0 Loop time of 8.9199 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 = -456.088040514 -456.097794931 -456.097794931 Force two-norm initial, final = 1.89107 1.37389e-10 Force max component initial, final = 1.76057 9.1861e-11 Final line search alpha, max atom move = 1 9.1861e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6756 | 7.6756 | 7.6756 | 0.0 | 86.05 Neigh | 0.35294 | 0.35294 | 0.35294 | 0.0 | 3.96 Comm | 0.26918 | 0.26918 | 0.26918 | 0.0 | 3.02 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.0017931 | 0.0017931 | 0.0017931 | 0.0 | 0.02 Other | | 0.6201 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027460 -455.88256 -455.88256 575.37431 -416.57916 -190.17178 2332.8739 -455.88256 0 1027500 -455.89277 -455.89277 -53.336026 -115.88892 143.54526 -187.66442 -455.89277 0 1027600 -455.89332 -455.89332 -4.2988025 -15.461895 -0.16299312 2.7284811 -455.89332 0 1027700 -455.89333 -455.89333 -2.9618836 -1.6798373 -6.0965285 -1.1092849 -455.89333 0 1027800 -455.89333 -455.89333 -0.095697675 0.31109343 -0.11752258 -0.48066388 -455.89333 0 1027900 -455.89333 -455.89333 -0.066750288 0.23773353 0.036392554 -0.47437695 -455.89333 0 1028000 -455.89333 -455.89333 0.059582024 0.15151568 0.022846849 0.0043835408 -455.89333 0 1028100 -455.89333 -455.89333 -0.00029042151 0.0033768733 -0.0084188127 0.0041706748 -455.89333 0 1028200 -455.89333 -455.89333 1.5825907e-05 -6.6503949e-05 0.00032827861 -0.00021429693 -455.89333 0 1028300 -455.89333 -455.89333 -5.9770652e-09 -1.9267659e-09 -2.0616111e-08 4.6116813e-09 -455.89333 0 1028305 -455.89333 -455.89333 9.2803088e-09 1.6493227e-08 5.5170422e-09 5.8306572e-09 -455.89333 0 Loop time of 8.42258 on 1 procs for 845 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.882561562 -455.893328493 -455.893328493 Force two-norm initial, final = 2.03565 2.06841e-11 Force max component initial, final = 1.90904 1.35044e-11 Final line search alpha, max atom move = 1 1.35044e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0493 | 7.0493 | 7.0493 | 0.0 | 83.70 Neigh | 0.52244 | 0.52244 | 0.52244 | 0.0 | 6.20 Comm | 0.12705 | 0.12705 | 0.12705 | 0.0 | 1.51 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.00 Modify | 0.0017028 | 0.0017028 | 0.0017028 | 0.0 | 0.02 Other | | 0.7217 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028305 -455.68345 -455.68345 505.37909 -593.94946 -129.5151 2239.6018 -455.68345 0 1028400 -455.69343 -455.69343 1.597907 25.35612 14.656471 -35.21887 -455.69343 0 1028500 -455.6935 -455.6935 3.8715738 -1.5443396 11.081271 2.0777894 -455.6935 0 1028600 -455.6935 -455.6935 0.33362302 -0.63931749 1.3475072 0.29267934 -455.6935 0 1028700 -455.6935 -455.6935 0.68099736 0.30615858 0.91243803 0.82439546 -455.6935 0 1028800 -455.6935 -455.6935 -0.0079792742 -0.0098663811 -0.008311066 -0.0057603756 -455.6935 0 1028900 -455.6935 -455.6935 7.1714861e-05 8.9277608e-05 9.2752618e-05 3.3114356e-05 -455.6935 0 1028948 -455.6935 -455.6935 -7.3828564e-05 -4.2355328e-06 -4.1186067e-06 -0.00021313155 -455.6935 0 Loop time of 6.5968 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 = -455.683452905 -455.693504034 -455.693504034 Force two-norm initial, final = 1.98734 1.78474e-07 Force max component initial, final = 1.83338 1.74443e-07 Final line search alpha, max atom move = 1 1.74443e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2824 | 5.2824 | 5.2824 | 0.0 | 80.07 Neigh | 0.60542 | 0.60542 | 0.60542 | 0.0 | 9.18 Comm | 0.27265 | 0.27265 | 0.27265 | 0.0 | 4.13 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0012493 | 0.0012493 | 0.0012493 | 0.0 | 0.02 Other | | 0.4349 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028948 -455.73745 -455.73745 -2.1150785 1.3760659 173.58793 -181.30923 -455.73745 0 1029000 -455.73775 -455.73775 -7.2782183 1.8484289 -8.6207889 -15.062295 -455.73775 0 1029100 -455.73776 -455.73776 2.3852035 -2.1558364 10.413369 -1.101922 -455.73776 0 1029200 -455.73776 -455.73776 -0.41908664 0.24976852 -0.87816989 -0.62885855 -455.73776 0 1029300 -455.73776 -455.73776 -0.0074233419 -0.0093477609 -0.020409482 0.0074872169 -455.73776 0 1029400 -455.73776 -455.73776 -8.407793e-05 -5.262727e-05 -6.7982667e-06 -0.00019280825 -455.73776 0 1029500 -455.73776 -455.73776 -3.1087243e-06 2.8726906e-06 -7.6546405e-06 -4.544223e-06 -455.73776 0 1029600 -455.73776 -455.73776 -1.2739017e-09 3.0646936e-09 -3.9142325e-08 3.2255926e-08 -455.73776 0 1029648 -455.73776 -455.73776 1.8405027e-09 1.6813082e-09 7.9303869e-09 -4.0901869e-09 -455.73776 0 Loop time of 6.84161 on 1 procs for 700 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 = -455.737450324 -455.737759881 -455.737759881 Force two-norm initial, final = 0.232552 9.31945e-12 Force max component initial, final = 0.148476 6.49381e-12 Final line search alpha, max atom move = 1 6.49381e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8373 | 5.8373 | 5.8373 | 0.0 | 85.32 Neigh | 0.28287 | 0.28287 | 0.28287 | 0.0 | 4.13 Comm | 0.14158 | 0.14158 | 0.14158 | 0.0 | 2.07 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0013943 | 0.0013943 | 0.0013943 | 0.0 | 0.02 Other | | 0.5782 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029648 -455.54635 -455.54635 469.74588 -498.20964 -114.53134 2021.9786 -455.54635 0 1029700 -455.55488 -455.55488 158.9598 174.7455 170.32197 131.81194 -455.55488 0 1029800 -455.55522 -455.55522 2.414756 0.76715075 5.2446815 1.2324358 -455.55522 0 1029900 -455.55523 -455.55523 -0.09623902 -0.42250653 0.040649061 0.093140405 -455.55523 0 1030000 -455.55523 -455.55523 0.20095905 0.4059009 0.10144165 0.095534603 -455.55523 0 1030100 -455.55523 -455.55523 0.0013571964 0.004273946 0.00013150333 -0.00033386023 -455.55523 0 1030200 -455.55523 -455.55523 1.6312322e-05 0.00012916309 2.0339032e-05 -0.00010056515 -455.55523 0 1030208 -455.55523 -455.55523 2.0708291e-05 0.00012216215 5.4077215e-05 -0.00011411449 -455.55523 0 Loop time of 5.63749 on 1 procs for 560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.546350389 -455.555226415 -455.555226415 Force two-norm initial, final = 1.79003 1.5761e-07 Force max component initial, final = 1.65577 1.00093e-07 Final line search alpha, max atom move = 1 1.00093e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6395 | 4.6395 | 4.6395 | 0.0 | 82.30 Neigh | 0.44616 | 0.44616 | 0.44616 | 0.0 | 7.91 Comm | 0.14885 | 0.14885 | 0.14885 | 0.0 | 2.64 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.00 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.02 Other | | 0.4016 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030208 -455.38412 -455.38412 429.61521 -522.32578 -36.949013 1848.1204 -455.38412 0 1030300 -455.39085 -455.39085 -7.2430831 -7.8679138 2.6960612 -16.557397 -455.39085 0 1030400 -455.39087 -455.39087 -0.29065922 -2.7442147 -0.93612443 2.8083615 -455.39087 0 1030500 -455.39087 -455.39087 0.29104307 -0.11109279 1.6518207 -0.66759869 -455.39087 0 1030600 -455.39087 -455.39087 -0.0078143244 -0.0084479305 -0.0066727205 -0.008322322 -455.39087 0 1030700 -455.39087 -455.39087 -1.010201e-05 -5.5602677e-06 -5.6632282e-06 -1.9082535e-05 -455.39087 0 1030800 -455.39087 -455.39087 -3.0819981e-07 -1.8291767e-07 -2.8592457e-07 -4.557572e-07 -455.39087 0 1030900 -455.39087 -455.39087 -4.5404968e-09 -1.4440533e-08 6.6477351e-09 -5.8286928e-09 -455.39087 0 1030915 -455.39087 -455.39087 3.0529937e-09 3.7032923e-10 1.8266702e-09 6.9619817e-09 -455.39087 0 Loop time of 6.94947 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 = -455.384118514 -455.390869796 -455.390869796 Force two-norm initial, final = 1.64634 6.91382e-12 Force max component initial, final = 1.51397 5.70264e-12 Final line search alpha, max atom move = 1 5.70264e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4842 | 5.4842 | 5.4842 | 0.0 | 78.92 Neigh | 0.35372 | 0.35372 | 0.35372 | 0.0 | 5.09 Comm | 0.27368 | 0.27368 | 0.27368 | 0.0 | 3.94 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 0.02 Other | | 0.8363 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030915 -455.24465 -455.24465 377.68585 -470.95528 -14.384484 1618.3973 -455.24465 0 1031000 -455.25002 -455.25002 0.45716226 29.226498 -57.60452 29.749509 -455.25002 0 1031100 -455.25004 -455.25004 0.52245241 -4.3394338 2.2520067 3.6547843 -455.25004 0 1031200 -455.25005 -455.25005 0.54675238 0.1947898 -0.22125969 1.666727 -455.25005 0 1031300 -455.25005 -455.25005 0.023680002 0.11796022 0.07687908 -0.1237993 -455.25005 0 1031400 -455.25005 -455.25005 0.0012944934 -0.0065621917 0.0057085406 0.0047371313 -455.25005 0 1031500 -455.25005 -455.25005 3.1340034e-06 1.6681217e-05 -1.9484982e-05 1.2205775e-05 -455.25005 0 1031600 -455.25005 -455.25005 1.0381448e-07 2.0219965e-07 4.6858119e-08 6.2385671e-08 -455.25005 0 1031697 -455.25005 -455.25005 3.9493954e-09 -8.1274249e-10 -2.3636505e-09 1.5024579e-08 -455.25005 0 Loop time of 7.64258 on 1 procs for 782 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 = -455.244651365 -455.250045448 -455.250045448 Force two-norm initial, final = 1.4437 1.55729e-11 Force max component initial, final = 1.32618 1.23111e-11 Final line search alpha, max atom move = 1 1.23111e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3286 | 6.3286 | 6.3286 | 0.0 | 82.81 Neigh | 0.39229 | 0.39229 | 0.39229 | 0.0 | 5.13 Comm | 0.31798 | 0.31798 | 0.31798 | 0.0 | 4.16 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.0015233 | 0.0015233 | 0.0015233 | 0.0 | 0.02 Other | | 0.6019 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24973 ave 24973 max 24973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24973 Ave neighs/atom = 215.284 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031697 -455.13059 -455.13059 322.55566 -486.82541 52.52881 1401.9636 -455.13059 0 1031700 -455.13158 -455.13158 -46.155255 57.973114 -1267.8026 1071.3637 -455.13158 0 1031800 -455.13443 -455.13443 -4.3224202 -9.0319195 -4.1081754 0.17283454 -455.13443 0 1031900 -455.13446 -455.13446 -0.61622444 -0.80551348 1.1000791 -2.1432389 -455.13446 0 1032000 -455.13446 -455.13446 -1.5330973 -3.6459145 -0.2863424 -0.66703499 -455.13446 0 1032100 -455.13446 -455.13446 -0.021946534 -0.006620698 -0.045117056 -0.014101848 -455.13446 0 1032147 -455.13446 -455.13446 0.0080320182 0.0045235698 0.0088131723 0.010759313 -455.13446 0 Loop time of 4.48682 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 = -455.130587547 -455.134463151 -455.134463151 Force two-norm initial, final = 1.26529 3.32493e-05 Force max component initial, final = 1.14917 8.81888e-06 Final line search alpha, max atom move = 1 8.81888e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7215 | 3.7215 | 3.7215 | 0.0 | 82.94 Neigh | 0.34743 | 0.34743 | 0.34743 | 0.0 | 7.74 Comm | 0.088451 | 0.088451 | 0.088451 | 0.0 | 1.97 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.02 Other | | 0.3284 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032147 -455.04493 -455.04493 258.25681 -377.38192 -32.892093 1185.0444 -455.04493 0 1032200 -455.04726 -455.04726 -40.095532 -2.2146244 -64.597553 -53.474419 -455.04726 0 1032300 -455.04737 -455.04737 0.75349905 -0.65584602 6.8590083 -3.9426651 -455.04737 0 1032400 -455.04738 -455.04738 2.5360502 2.9049448 2.5549912 2.1482147 -455.04738 0 1032500 -455.04738 -455.04738 1.0998433 -3.8318228 4.5973595 2.5339932 -455.04738 0 1032600 -455.04738 -455.04738 0.0030778539 0.018714846 0.001803296 -0.011284581 -455.04738 0 1032640 -455.04738 -455.04738 -0.020727281 -0.12720387 0.0066190177 0.058403012 -455.04738 0 Loop time of 5.00151 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 = -455.044929862 -455.047376217 -455.047376217 Force two-norm initial, final = 1.05401 0.000117543 Force max component initial, final = 0.971649 0.000104334 Final line search alpha, max atom move = 1 0.000104334 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0503 | 4.0503 | 4.0503 | 0.0 | 80.98 Neigh | 0.49085 | 0.49085 | 0.49085 | 0.0 | 9.81 Comm | 0.16108 | 0.16108 | 0.16108 | 0.0 | 3.22 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.021355 | 0.021355 | 0.021355 | 0.0 | 0.43 Other | | 0.2777 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24973 ave 24973 max 24973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24973 Ave neighs/atom = 215.284 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032640 -454.98862 -454.98862 190.99142 -252.95772 -24.111226 850.04322 -454.98862 0 1032700 -454.98969 -454.98969 -1.372779 13.275618 -15.044417 -2.349538 -454.98969 0 1032800 -454.98974 -454.98974 0.047006413 -0.928018 2.8685124 -1.7994751 -454.98974 0 1032900 -454.98974 -454.98974 -1.286457 -3.9087927 -1.9885903 2.0380119 -454.98974 0 1033000 -454.98974 -454.98974 -0.0097281378 0.013714715 -0.020560806 -0.022338322 -454.98974 0 1033100 -454.98974 -454.98974 -0.010643391 -0.0055095664 -0.017842422 -0.0085781838 -454.98974 0 1033200 -454.98974 -454.98974 -0.00030972836 -0.0029246184 -0.0018496501 0.0038450834 -454.98974 0 1033264 -454.98974 -454.98974 0.0011593857 -0.0017091271 0.0039369445 0.0012503397 -454.98974 0 Loop time of 6.17785 on 1 procs for 624 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.988619349 -454.989738648 -454.989738648 Force two-norm initial, final = 0.7501 4.11068e-06 Force max component initial, final = 0.697144 3.22917e-06 Final line search alpha, max atom move = 1 3.22917e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1635 | 5.1635 | 5.1635 | 0.0 | 83.58 Neigh | 0.31603 | 0.31603 | 0.31603 | 0.0 | 5.12 Comm | 0.2285 | 0.2285 | 0.2285 | 0.0 | 3.70 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0012512 | 0.0012512 | 0.0012512 | 0.0 | 0.02 Other | | 0.4683 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24961 ave 24961 max 24961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24961 Ave neighs/atom = 215.181 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033264 -454.9606 -454.9606 63.683855 -122.90732 -18.141733 332.10061 -454.9606 0 1033300 -454.96082 -454.96082 1.4473634 7.0172523 -4.7931304 2.1179682 -454.96082 0 1033400 -454.96083 -454.96083 -0.096869038 0.40711208 -1.1870964 0.48937726 -454.96083 0 1033500 -454.96083 -454.96083 -0.79555081 -1.2518498 -0.79803278 -0.33676984 -454.96083 0 1033600 -454.96083 -454.96083 -0.53003101 0.15925494 -0.64445219 -1.1048958 -454.96083 0 1033700 -454.96083 -454.96083 0.53928136 0.47836971 -0.27751235 1.4169867 -454.96083 0 1033800 -454.96083 -454.96083 -0.30490993 -0.39748359 -0.26698776 -0.25025843 -454.96083 0 1033900 -454.96083 -454.96083 -0.02395009 0.16561774 -0.065456061 -0.17201195 -454.96083 0 1034000 -454.96083 -454.96083 -0.0014970766 0.027362286 -0.026175998 -0.0056775173 -454.96083 0 1034100 -454.96083 -454.96083 -4.9351896e-06 6.0716409e-05 -4.8561422e-05 -2.6960556e-05 -454.96083 0 1034200 -454.96083 -454.96083 -2.9419705e-08 -1.6211258e-07 4.6668112e-08 2.7185358e-08 -454.96083 0 1034300 -454.96083 -454.96083 3.2837115e-09 1.386259e-09 1.4178924e-08 -5.714048e-09 -454.96083 0 1034400 -454.96083 -454.96083 -3.6461594e-09 1.0039142e-09 -2.013883e-09 -9.9285093e-09 -454.96083 0 1034421 -454.96083 -454.96083 3.9637968e-09 6.6905096e-09 7.4741117e-09 -2.2732308e-09 -454.96083 0 Loop time of 10.8969 on 1 procs for 1157 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 = -454.960601061 -454.960832853 -454.960832853 Force two-norm initial, final = 0.30392 1.11537e-11 Force max component initial, final = 0.272403 6.13082e-12 Final line search alpha, max atom move = 1 6.13082e-12 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6176 | 9.6176 | 9.6176 | 0.0 | 88.26 Neigh | 0.15924 | 0.15924 | 0.15924 | 0.0 | 1.46 Comm | 0.15036 | 0.15036 | 0.15036 | 0.0 | 1.38 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.022685 | 0.022685 | 0.022685 | 0.0 | 0.21 Other | | 0.9466 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24973 ave 24973 max 24973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24973 Ave neighs/atom = 215.284 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034421 -454.961 -454.961 -0.34647384 9.7000453 -9.2023396 -1.5371272 -454.961 0 1034500 -454.96102 -454.96102 0.53385192 0.040510743 2.6067747 -1.0457297 -454.96102 0 1034600 -454.96102 -454.96102 -1.5774309 -2.3941642 -0.62454197 -1.7135866 -454.96102 0 1034700 -454.96102 -454.96102 0.49241711 0.97652484 0.1942848 0.3064417 -454.96102 0 1034800 -454.96102 -454.96102 0.0036238515 -0.010244444 0.015859716 0.0052562821 -454.96102 0 1034900 -454.96102 -454.96102 4.0396286e-05 7.9169043e-05 8.1658039e-05 -3.9638225e-05 -454.96102 0 1034936 -454.96102 -454.96102 5.3034935e-05 1.3858776e-05 9.8398592e-05 4.6847437e-05 -454.96102 0 Loop time of 4.88333 on 1 procs for 515 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.961000122 -454.961016513 -454.961016513 Force two-norm initial, final = 0.0259252 1.19532e-07 Force max component initial, final = 0.00839694 8.0715e-08 Final line search alpha, max atom move = 1 8.0715e-08 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0638 | 4.0638 | 4.0638 | 0.0 | 83.22 Neigh | 0.069351 | 0.069351 | 0.069351 | 0.0 | 1.42 Comm | 0.16181 | 0.16181 | 0.16181 | 0.0 | 3.31 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.02 Other | | 0.5872 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034936 -454.99004 -454.99004 -63.530077 140.61272 -0.31815997 -330.88479 -454.99004 0 1035000 -454.99027 -454.99027 -3.0641232 -2.4069468 -4.1967897 -2.5886331 -454.99027 0 1035100 -454.99027 -454.99027 -1.3544933 -1.4082775 0.59151748 -3.24672 -454.99027 0 1035200 -454.99027 -454.99027 -2.2668773 -2.5760173 -2.3378302 -1.8867845 -454.99027 0 1035300 -454.99027 -454.99027 -0.053689378 0.040785451 0.15597243 -0.35782601 -454.99027 0 1035400 -454.99027 -454.99027 -0.19037024 -0.10582025 -0.27502633 -0.19026413 -454.99027 0 1035447 -454.99027 -454.99027 0.024109371 0.059241427 0.010368247 0.0027184399 -454.99027 0 Loop time of 4.85348 on 1 procs for 511 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 = -454.990041126 -454.990274888 -454.990274888 Force two-norm initial, final = 0.307601 6.35456e-05 Force max component initial, final = 0.271419 4.85904e-05 Final line search alpha, max atom move = 1 4.85904e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1159 | 4.1159 | 4.1159 | 0.0 | 84.80 Neigh | 0.082917 | 0.082917 | 0.082917 | 0.0 | 1.71 Comm | 0.14606 | 0.14606 | 0.14606 | 0.0 | 3.01 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.02 Other | | 0.5074 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035447 -455.04727 -455.04727 -124.53293 265.736 9.6787932 -649.01359 -455.04727 0 1035500 -455.04811 -455.04811 26.182043 10.496957 38.249958 29.799215 -455.04811 0 1035600 -455.04814 -455.04814 0.83277632 1.8965919 3.1788096 -2.5770726 -455.04814 0 1035700 -455.04814 -455.04814 -1.647349 -0.74352597 0.13636009 -4.3348813 -455.04814 0 1035800 -455.04814 -455.04814 0.11718954 -0.23122232 -0.92414421 1.5069351 -455.04814 0 1035900 -455.04814 -455.04814 0.0011715773 0.0012724479 0.00046398533 0.0017782986 -455.04814 0 1036000 -455.04814 -455.04814 2.4378625e-05 1.6571849e-05 3.0049408e-06 5.3559084e-05 -455.04814 0 1036100 -455.04814 -455.04814 1.9012461e-07 -1.1693736e-06 2.5033159e-06 -7.6356847e-07 -455.04814 0 1036200 -455.04814 -455.04814 1.6760308e-07 4.4253681e-07 -9.4234296e-08 1.5450673e-07 -455.04814 0 1036282 -455.04814 -455.04814 7.7026882e-10 1.4228086e-09 1.977276e-09 -1.089278e-09 -455.04814 0 Loop time of 8.00463 on 1 procs for 835 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 = -455.047274591 -455.048138864 -455.048138864 Force two-norm initial, final = 0.599149 2.98356e-12 Force max component initial, final = 0.532347 1.62173e-12 Final line search alpha, max atom move = 1 1.62173e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7154 | 6.7154 | 6.7154 | 0.0 | 83.89 Neigh | 0.28263 | 0.28263 | 0.28263 | 0.0 | 3.53 Comm | 0.24564 | 0.24564 | 0.24564 | 0.0 | 3.07 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0015888 | 0.0015888 | 0.0015888 | 0.0 | 0.02 Other | | 0.759 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036282 -455.13196 -455.13196 -245.74642 279.81271 17.666921 -1034.7189 -455.13196 0 1036300 -455.13367 -455.13367 -9.6814777 123.42804 -165.28202 12.809545 -455.13367 0 1036400 -455.13421 -455.13421 -0.2408955 -26.184931 46.507801 -21.045556 -455.13421 0 1036500 -455.13427 -455.13427 -2.7570977 -4.462348 -3.0558084 -0.75313691 -455.13427 0 1036600 -455.13428 -455.13428 -0.26436914 -0.13573602 -1.0852709 0.42789946 -455.13428 0 1036700 -455.13428 -455.13428 -0.12451259 -0.069892771 -0.2358956 -0.067749389 -455.13428 0 1036780 -455.13428 -455.13428 0.023612794 0.027425132 -0.023034789 0.066448039 -455.13428 0 Loop time of 5.19667 on 1 procs for 498 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 = -455.131957061 -455.134277675 -455.134277675 Force two-norm initial, final = 0.914268 9.63145e-05 Force max component initial, final = 0.848633 5.45005e-05 Final line search alpha, max atom move = 1 5.45005e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0876 | 4.0876 | 4.0876 | 0.0 | 78.66 Neigh | 0.53522 | 0.53522 | 0.53522 | 0.0 | 10.30 Comm | 0.20427 | 0.20427 | 0.20427 | 0.0 | 3.93 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.00 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.02 Other | | 0.3684 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 110 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036780 -455.24543 -455.24543 -337.5713 374.53127 33.028524 -1420.2737 -455.24543 0 1036800 -455.24846 -455.24846 -23.273025 -152.96433 150.95917 -67.813922 -455.24846 0 1036900 -455.24924 -455.24924 -7.0682802 -15.342978 8.1335142 -13.995377 -455.24924 0 1037000 -455.24925 -455.24925 -1.6622519 0.64328038 -5.5773412 -0.052694786 -455.24925 0 1037100 -455.24925 -455.24925 -0.7974734 -0.60944494 -3.975521 2.1925457 -455.24925 0 1037200 -455.24925 -455.24925 -0.0031995225 0.14385759 0.034081949 -0.18753811 -455.24925 0 1037300 -455.24925 -455.24925 -0.049791363 -0.13499422 -0.16463386 0.15025399 -455.24925 0 1037400 -455.24925 -455.24925 -0.0070514728 -0.008554182 0.0033135711 -0.015913808 -455.24925 0 1037500 -455.24925 -455.24925 0.0027793261 0.006047082 -0.0011975198 0.003488416 -455.24925 0 1037526 -455.24925 -455.24925 0.0001449096 0.011477891 -0.0144243 0.0033811377 -455.24925 0 Loop time of 7.46644 on 1 procs for 746 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 = -455.245429686 -455.249247728 -455.249247728 Force two-norm initial, final = 1.24754 1.54404e-05 Force max component initial, final = 1.16459 1.18246e-05 Final line search alpha, max atom move = 1 1.18246e-05 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2046 | 6.2046 | 6.2046 | 0.0 | 83.10 Neigh | 0.48403 | 0.48403 | 0.48403 | 0.0 | 6.48 Comm | 0.30961 | 0.30961 | 0.30961 | 0.0 | 4.15 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.021924 | 0.021924 | 0.021924 | 0.0 | 0.29 Other | | 0.446 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24986 ave 24986 max 24986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24986 Ave neighs/atom = 215.397 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037526 -455.38686 -455.38686 -427.81554 372.50018 44.419989 -1700.3668 -455.38686 0 1037600 -455.39217 -455.39217 -12.860648 -36.337035 -49.560429 47.315521 -455.39217 0 1037700 -455.3923 -455.3923 -0.47029153 3.3096683 -1.6809395 -3.0396034 -455.3923 0 1037800 -455.3923 -455.3923 -0.91998502 -2.139632 -2.5440516 1.9237286 -455.3923 0 1037900 -455.3923 -455.3923 -0.5809037 -0.12415069 -1.3412204 -0.27733998 -455.3923 0 1038000 -455.3923 -455.3923 0.022530544 0.0019621137 0.042623414 0.023006103 -455.3923 0 1038100 -455.3923 -455.3923 9.8724526e-05 0.00026941962 -3.6728755e-05 6.3482714e-05 -455.3923 0 1038200 -455.3923 -455.3923 2.1653876e-05 2.3354089e-05 2.3418169e-05 1.818937e-05 -455.3923 0 1038300 -455.3923 -455.3923 3.7088213e-08 4.5033379e-08 3.3055414e-08 3.3175847e-08 -455.3923 0 1038305 -455.3923 -455.3923 2.9372983e-07 3.4066786e-07 3.1100451e-07 2.2951711e-07 -455.3923 0 Loop time of 7.92721 on 1 procs for 779 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.386864149 -455.392300785 -455.392300785 Force two-norm initial, final = 1.48118 4.2733e-10 Force max component initial, final = 1.39385 2.79134e-10 Final line search alpha, max atom move = 1 2.79134e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5235 | 6.5235 | 6.5235 | 0.0 | 82.29 Neigh | 0.60186 | 0.60186 | 0.60186 | 0.0 | 7.59 Comm | 0.18212 | 0.18212 | 0.18212 | 0.0 | 2.30 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.021942 | 0.021942 | 0.021942 | 0.0 | 0.28 Other | | 0.5975 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 Neighbor list builds = 120 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038305 -455.55389 -455.55389 -480.93249 379.77209 14.35103 -1836.9206 -455.55389 0 1038400 -455.56069 -455.56069 -9.8485956 -12.87001 -7.3414042 -9.3343729 -455.56069 0 1038500 -455.56072 -455.56072 1.8116979 -0.99345596 2.2754308 4.1531188 -455.56072 0 1038600 -455.56072 -455.56072 0.059183616 -0.27375 0.22156925 0.2297316 -455.56072 0 1038656 -455.56072 -455.56072 -0.043604556 -0.041426381 -0.042806992 -0.046580295 -455.56072 0 Loop time of 3.67561 on 1 procs for 351 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 = -455.553886019 -455.560724855 -455.560724855 Force two-norm initial, final = 1.6033 9.20712e-05 Force max component initial, final = 1.5053 3.81739e-05 Final line search alpha, max atom move = 1 3.81739e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8458 | 2.8458 | 2.8458 | 0.0 | 77.42 Neigh | 0.36593 | 0.36593 | 0.36593 | 0.0 | 9.96 Comm | 0.16127 | 0.16127 | 0.16127 | 0.0 | 4.39 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.02 Other | | 0.3018 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25010 ave 25010 max 25010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25010 Ave neighs/atom = 215.603 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038656 -455.74018 -455.74018 -455.06479 441.42636 98.6481 -1905.2688 -455.74018 0 1038700 -455.74764 -455.74764 14.865127 25.71956 17.400063 1.4757561 -455.74764 0 1038800 -455.74804 -455.74804 2.9747748 -6.9350004 9.0275013 6.8318234 -455.74804 0 1038900 -455.74805 -455.74805 -0.62590875 -5.6847085 4.1521162 -0.34513403 -455.74805 0 1039000 -455.74805 -455.74805 -1.1207428 -4.6148885 2.1883583 -0.93569805 -455.74805 0 1039100 -455.74805 -455.74805 0.10553863 0.46612919 0.023794259 -0.17330757 -455.74805 0 1039153 -455.74805 -455.74805 -0.02113399 0.055829429 0.017617554 -0.13684895 -455.74805 0 Loop time of 5.16531 on 1 procs for 497 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.740176873 -455.748047945 -455.748047945 Force two-norm initial, final = 1.67844 0.000122213 Force max component initial, final = 1.56077 0.000112118 Final line search alpha, max atom move = 1 0.000112118 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2144 | 4.2144 | 4.2144 | 0.0 | 81.59 Neigh | 0.43929 | 0.43929 | 0.43929 | 0.0 | 8.50 Comm | 0.11349 | 0.11349 | 0.11349 | 0.0 | 2.20 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.02 Other | | 0.397 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039153 -455.93755 -455.93755 -409.8364 574.12837 153.74613 -1957.3837 -455.93755 0 1039200 -455.9455 -455.9455 -65.095142 33.854897 -182.48894 -46.651384 -455.9455 0 1039300 -455.94613 -455.94613 -0.025195204 2.8830944 0.06286151 -3.0215415 -455.94613 0 1039400 -455.94613 -455.94613 -0.77184926 -1.2064032 -0.33300943 -0.77613517 -455.94613 0 1039500 -455.94614 -455.94614 -0.10685837 0.30185062 -0.41013581 -0.21228991 -455.94614 0 1039600 -455.94614 -455.94614 -0.0051235314 -0.028286785 0.0045377466 0.0083784446 -455.94614 0 1039700 -455.94614 -455.94614 -0.019434818 -0.025915934 -0.02956512 -0.0028234012 -455.94614 0 1039800 -455.94614 -455.94614 -0.00045431004 0.00040811846 -0.0010360407 -0.00073500792 -455.94614 0 1039900 -455.94614 -455.94614 9.2071899e-05 0.0001605474 0.00015372003 -3.8051743e-05 -455.94614 0 1039903 -455.94614 -455.94614 7.2139341e-07 9.1901046e-07 7.9265892e-07 4.5251085e-07 -455.94614 0 Loop time of 7.54171 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 = -455.937553141 -455.946135738 -455.946135738 Force two-norm initial, final = 1.75197 1.78734e-08 Force max component initial, final = 1.60293 4.85968e-09 Final line search alpha, max atom move = 1 4.85968e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9393 | 5.9393 | 5.9393 | 0.0 | 78.75 Neigh | 0.36637 | 0.36637 | 0.36637 | 0.0 | 4.86 Comm | 0.35492 | 0.35492 | 0.35492 | 0.0 | 4.71 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.021897 | 0.021897 | 0.021897 | 0.0 | 0.29 Other | | 0.8589 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 92 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039903 -456.13672 -456.13672 -407.01787 511.99435 209.74466 -1942.7926 -456.13672 0 1040000 -456.14539 -456.14539 -47.784687 -3.8964894 -77.10903 -62.348543 -456.14539 0 1040100 -456.14545 -456.14545 -0.54628264 0.31003351 0.52171729 -2.4705987 -456.14545 0 1040200 -456.14545 -456.14545 -1.8767653 -4.5937574 -1.9407215 0.90418306 -456.14545 0 1040300 -456.14545 -456.14545 1.3946733 1.8902229 1.6884464 0.60535062 -456.14545 0 1040400 -456.14545 -456.14545 0.1161646 -0.029640757 0.11546945 0.26266512 -456.14545 0 1040500 -456.14545 -456.14545 0.09411708 0.14317208 0.028137285 0.11104188 -456.14545 0 1040600 -456.14545 -456.14545 0.27398466 0.23266918 0.36674174 0.22254305 -456.14545 0 1040700 -456.14545 -456.14545 0.011326718 0.007956846 0.010919773 0.015103533 -456.14545 0 1040800 -456.14545 -456.14545 -0.00015482013 -0.00013966865 -0.00030665326 -1.813847e-05 -456.14545 0 1040845 -456.14545 -456.14545 -2.1982684e-06 -1.1618247e-05 3.7889957e-06 1.2344463e-06 -456.14545 0 Loop time of 9.39708 on 1 procs for 942 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.136715355 -456.145448398 -456.145448398 Force two-norm initial, final = 1.73212 1.011e-08 Force max component initial, final = 1.59051 9.50638e-09 Final line search alpha, max atom move = 1 9.50638e-09 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7691 | 7.7691 | 7.7691 | 0.0 | 82.68 Neigh | 0.37648 | 0.37648 | 0.37648 | 0.0 | 4.01 Comm | 0.35758 | 0.35758 | 0.35758 | 0.0 | 3.81 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.001826 | 0.001826 | 0.001826 | 0.0 | 0.02 Other | | 0.8918 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25053 ave 25053 max 25053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25053 Ave neighs/atom = 215.974 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040845 -456.32777 -456.32777 -416.31288 399.56746 193.84841 -1842.3545 -456.32777 0 1040900 -456.33557 -456.33557 13.083277 -38.544478 8.0756079 69.718702 -456.33557 0 1041000 -456.33584 -456.33584 1.4539423 -0.83301091 7.4393332 -2.2444955 -456.33584 0 1041100 -456.33584 -456.33584 -3.0253024 -1.6555277 -3.6819822 -3.7383974 -456.33584 0 1041200 -456.33584 -456.33584 0.072893555 0.012485001 -0.11385469 0.32005036 -456.33584 0 1041300 -456.33584 -456.33584 -0.37513656 -0.31078079 -0.36635618 -0.4482727 -456.33584 0 1041400 -456.33584 -456.33584 -0.00066936563 -0.010373384 0.00066586816 0.0076994188 -456.33584 0 1041500 -456.33584 -456.33584 0.0010386958 5.9782753e-05 0.00047006584 0.0025862389 -456.33584 0 1041600 -456.33584 -456.33584 -1.6124533e-08 8.2609821e-07 -4.4208025e-06 3.5463307e-06 -456.33584 0 1041700 -456.33584 -456.33584 4.3754065e-09 5.1335223e-09 3.755186e-09 4.2375111e-09 -456.33584 0 1041732 -456.33584 -456.33584 7.129018e-10 2.6593475e-10 2.4910366e-09 -6.1826595e-10 -456.33584 0 Loop time of 8.77854 on 1 procs for 887 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.327774266 -456.335841836 -456.335841836 Force two-norm initial, final = 1.62794 4.24334e-12 Force max component initial, final = 1.50782 2.03817e-12 Final line search alpha, max atom move = 1 2.03817e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1513 | 7.1513 | 7.1513 | 0.0 | 81.46 Neigh | 0.43483 | 0.43483 | 0.43483 | 0.0 | 4.95 Comm | 0.22254 | 0.22254 | 0.22254 | 0.0 | 2.54 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.018043 | 0.018043 | 0.018043 | 0.0 | 0.21 Other | | 0.9515 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041732 -456.49891 -456.49891 -339.72517 248.25958 350.523 -1617.9581 -456.49891 0 1041800 -456.505 -456.505 -116.29014 -112.41113 -105.30507 -131.15422 -456.505 0 1041900 -456.50529 -456.50529 3.7190924 -10.294137 -20.822154 42.273568 -456.50529 0 1042000 -456.5053 -456.5053 1.786593 -1.8813668 2.9721771 4.2689687 -456.5053 0 1042100 -456.5053 -456.5053 -0.080445188 -0.30556488 0.27110092 -0.2068716 -456.5053 0 1042200 -456.5053 -456.5053 -0.079999612 -0.13873578 -0.020017243 -0.081245814 -456.5053 0 1042300 -456.5053 -456.5053 -0.0039355821 -0.00019897746 -0.0066576043 -0.0049501645 -456.5053 0 1042400 -456.5053 -456.5053 -1.6911368e-05 -7.7734234e-05 -6.6625816e-06 3.366271e-05 -456.5053 0 1042500 -456.5053 -456.5053 5.0940647e-08 6.5762142e-08 9.8904354e-08 -1.1844555e-08 -456.5053 0 1042600 -456.5053 -456.5053 3.2599687e-10 1.4518678e-09 -6.6081262e-09 6.1342491e-09 -456.5053 0 1042635 -456.5053 -456.5053 -6.4372672e-10 -2.0380378e-09 -2.5324853e-09 2.639343e-09 -456.5053 0 Loop time of 9.6053 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 = -456.498910064 -456.505303386 -456.505303386 Force two-norm initial, final = 1.43851 4.76488e-12 Force max component initial, final = 1.3238 2.15996e-12 Final line search alpha, max atom move = 1 2.15996e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2686 | 7.2686 | 7.2686 | 0.0 | 75.67 Neigh | 1.1354 | 1.1354 | 1.1354 | 0.0 | 11.82 Comm | 0.37131 | 0.37131 | 0.37131 | 0.0 | 3.87 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0017662 | 0.0017662 | 0.0017662 | 0.0 | 0.02 Other | | 0.828 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4786 ave 4786 max 4786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 231 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042635 -456.63881 -456.63881 -180.41916 219.30796 461.51771 -1222.0831 -456.63881 0 1042700 -456.64273 -456.64273 -11.063486 -10.632524 6.3975569 -28.955491 -456.64273 0 1042800 -456.64281 -456.64281 1.8130762 2.2221262 1.5546778 1.6624246 -456.64281 0 1042900 -456.64281 -456.64281 -0.34861467 -1.1666944 0.18562005 -0.064769694 -456.64281 0 1043000 -456.64281 -456.64281 0.042488536 0.1127391 0.41490938 -0.40018286 -456.64281 0 1043100 -456.64281 -456.64281 -0.0063079913 -0.074640567 -0.061969047 0.11768564 -456.64281 0 1043200 -456.64281 -456.64281 -4.6578651e-05 -0.00056474652 0.00072657227 -0.0003015617 -456.64281 0 1043300 -456.64281 -456.64281 -2.1313787e-06 7.809764e-06 1.055521e-05 -2.4759111e-05 -456.64281 0 1043314 -456.64281 -456.64281 -6.8459697e-06 -2.4776626e-05 7.1469345e-06 -2.9082174e-06 -456.64281 0 Loop time of 6.75726 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 = -456.638805365 -456.642813578 -456.642813578 Force two-norm initial, final = 1.13948 2.14951e-08 Force max component initial, final = 0.99968 2.02629e-08 Final line search alpha, max atom move = 1 2.02629e-08 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3878 | 5.3878 | 5.3878 | 0.0 | 79.73 Neigh | 0.35614 | 0.35614 | 0.35614 | 0.0 | 5.27 Comm | 0.28801 | 0.28801 | 0.28801 | 0.0 | 4.26 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0013146 | 0.0013146 | 0.0013146 | 0.0 | 0.02 Other | | 0.7238 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043314 -456.73886 -456.73886 -102.92163 -9.0411217 539.69249 -839.41626 -456.73886 0 1043400 -456.74078 -456.74078 -11.668039 -17.92345 17.100461 -34.181129 -456.74078 0 1043500 -456.74083 -456.74083 -2.2412865 -3.986764 -3.3442161 0.60712075 -456.74083 0 1043600 -456.74083 -456.74083 -2.6440019 -2.1268503 -2.8244848 -2.9806707 -456.74083 0 1043700 -456.74083 -456.74083 -0.41722108 -0.40718741 -0.22147367 -0.62300215 -456.74083 0 1043795 -456.74083 -456.74083 -0.023550755 -0.039203713 0.041134458 -0.072583011 -456.74083 0 Loop time of 4.96853 on 1 procs for 481 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 = -456.738857927 -456.740827543 -456.740827543 Force two-norm initial, final = 0.853339 9.88381e-05 Force max component initial, final = 0.686572 5.93773e-05 Final line search alpha, max atom move = 1 5.93773e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9636 | 3.9636 | 3.9636 | 0.0 | 79.77 Neigh | 0.36304 | 0.36304 | 0.36304 | 0.0 | 7.31 Comm | 0.26693 | 0.26693 | 0.26693 | 0.0 | 5.37 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.02 Other | | 0.3738 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 89 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043795 -456.79483 -456.79483 -176.20403 -350.11147 350.14893 -528.64955 -456.79483 0 1043800 -456.79533 -456.79533 -96.64008 -205.05631 -34.579391 -50.284534 -456.79533 0 1043900 -456.79558 -456.79558 -1.8488867 -11.246365 -4.5139667 10.213672 -456.79558 0 1044000 -456.7956 -456.7956 -0.81175233 -0.0082165 0.073206164 -2.5002467 -456.7956 0 1044100 -456.7956 -456.7956 0.42155231 1.3064883 0.33645663 -0.37828795 -456.7956 0 1044200 -456.7956 -456.7956 -0.035160023 0.10396697 -0.1976947 -0.011752335 -456.7956 0 1044300 -456.7956 -456.7956 -0.0093807613 -0.012268069 -0.028338526 0.012464311 -456.7956 0 1044400 -456.7956 -456.7956 -0.00065002426 -0.0023283075 -0.0028897089 0.0032679437 -456.7956 0 1044500 -456.7956 -456.7956 -4.0529861e-07 -1.0814819e-05 2.6093791e-05 -1.6494868e-05 -456.7956 0 1044571 -456.7956 -456.7956 -1.283266e-08 1.7079076e-07 -1.8972652e-07 -1.9562216e-08 -456.7956 0 Loop time of 7.82942 on 1 procs for 776 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 = -456.794832718 -456.795597278 -456.795597278 Force two-norm initial, final = 0.610802 2.72699e-10 Force max component initial, final = 0.432362 1.55131e-10 Final line search alpha, max atom move = 1 1.55131e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2623 | 6.2623 | 6.2623 | 0.0 | 79.98 Neigh | 0.53691 | 0.53691 | 0.53691 | 0.0 | 6.86 Comm | 0.32028 | 0.32028 | 0.32028 | 0.0 | 4.09 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.0015259 | 0.0015259 | 0.0015259 | 0.0 | 0.02 Other | | 0.708 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044571 -456.80625 -456.80625 7.0238359 -428.70507 534.52691 -84.750332 -456.80625 0 1044600 -456.80638 -456.80638 -5.3693574 -14.401017 -2.0833264 0.37627141 -456.80638 0 1044700 -456.80639 -456.80639 1.1483226 4.7744551 3.614285 -4.9437722 -456.80639 0 1044800 -456.80639 -456.80639 0.58396711 0.7084353 -1.0405532 2.0840192 -456.80639 0 1044900 -456.80639 -456.80639 0.17085724 -0.36045282 0.32482783 0.54819672 -456.80639 0 1045000 -456.80639 -456.80639 -0.46410375 -0.30499593 -0.53858625 -0.54872905 -456.80639 0 1045083 -456.80639 -456.80639 0.0028448931 0.022165798 -0.0010561861 -0.012574932 -456.80639 0 Loop time of 4.9539 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 = -456.806254942 -456.806387637 -456.806387637 Force two-norm initial, final = 0.566028 2.10936e-05 Force max component initial, final = 0.437125 1.81302e-05 Final line search alpha, max atom move = 1 1.81302e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0514 | 4.0514 | 4.0514 | 0.0 | 81.78 Neigh | 0.20076 | 0.20076 | 0.20076 | 0.0 | 4.05 Comm | 0.14656 | 0.14656 | 0.14656 | 0.0 | 2.96 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.02 Other | | 0.554 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045083 -456.77937 -456.77937 -12.024863 -799.97865 569.94535 193.95872 -456.77937 0 1045100 -456.77966 -456.77966 -8.559618 -2.5711973 36.727401 -59.835058 -456.77966 0 1045200 -456.77968 -456.77968 0.39092295 2.5026851 -0.7812626 -0.5486537 -456.77968 0 1045300 -456.77968 -456.77968 -0.44446952 -0.99558774 1.0334966 -1.3713174 -456.77968 0 1045400 -456.77968 -456.77968 -0.63513588 -0.65222026 -0.8138077 -0.43937968 -456.77968 0 1045500 -456.77968 -456.77968 0.053852121 -0.15010451 -0.0094037182 0.32106459 -456.77968 0 1045600 -456.77968 -456.77968 0.00036062574 -0.00041479553 0.00081922998 0.00067744277 -456.77968 0 1045700 -456.77968 -456.77968 2.937675e-05 0.00017540644 -6.3124645e-05 -2.415155e-05 -456.77968 0 1045701 -456.77968 -456.77968 -0.00037481847 -0.00013776548 0.0002438203 -0.0012305102 -456.77968 0 Loop time of 5.94427 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.77936513 -456.779675493 -456.779675493 Force two-norm initial, final = 0.822128 1.03505e-06 Force max component initial, final = 0.654208 1.00622e-06 Final line search alpha, max atom move = 1 1.00622e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1201 | 5.1201 | 5.1201 | 0.0 | 86.13 Neigh | 0.16653 | 0.16653 | 0.16653 | 0.0 | 2.80 Comm | 0.17234 | 0.17234 | 0.17234 | 0.0 | 2.90 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.01 Modify | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.02 Other | | 0.4838 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045701 -456.72323 -456.72323 16.586487 -966.11567 548.26757 467.60757 -456.72323 0 1045800 -456.72409 -456.72409 1.4812841 1.4742781 1.7438823 1.2256919 -456.72409 0 1045900 -456.7241 -456.7241 -0.67162404 -0.6963304 -0.68020331 -0.6383384 -456.7241 0 1046000 -456.7241 -456.7241 -1.1739126 -0.40929905 -1.4558699 -1.6565687 -456.7241 0 1046100 -456.7241 -456.7241 -6.5659873e-06 0.0013738732 -0.00094238056 -0.00045119062 -456.7241 0 1046200 -456.7241 -456.7241 -1.9691038e-07 -3.4730702e-07 -2.5568807e-07 1.2263941e-08 -456.7241 0 1046255 -456.7241 -456.7241 -1.1614807e-08 2.3351676e-08 -3.5361731e-08 -2.2834365e-08 -456.7241 0 Loop time of 5.44327 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 = -456.723225965 -456.724095493 -456.724095493 Force two-norm initial, final = 0.997032 4.8725e-11 Force max component initial, final = 0.790067 2.8911e-11 Final line search alpha, max atom move = 1 2.8911e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7211 | 4.7211 | 4.7211 | 0.0 | 86.73 Neigh | 0.19909 | 0.19909 | 0.19909 | 0.0 | 3.66 Comm | 0.16208 | 0.16208 | 0.16208 | 0.0 | 2.98 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.02 Other | | 0.3598 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046255 -456.64775 -456.64775 154.69523 -869.4012 596.24013 737.24677 -456.64775 0 1046300 -456.64917 -456.64917 -67.584609 -85.854897 -24.821796 -92.077134 -456.64917 0 1046400 -456.64924 -456.64924 -0.85034078 0.78770468 0.2562275 -3.5949545 -456.64924 0 1046500 -456.64924 -456.64924 0.14089011 2.0522194 -5.4174483 3.7878993 -456.64924 0 1046600 -456.64924 -456.64924 1.6128233 2.2807937 1.1726202 1.385056 -456.64924 0 1046700 -456.64924 -456.64924 0.0015614118 -0.0069406506 0.0097891254 0.0018357606 -456.64924 0 1046800 -456.64924 -456.64924 0.00041713409 0.00021940754 0.00038124277 0.00065075197 -456.64924 0 1046900 -456.64924 -456.64924 2.0708181e-06 2.009363e-06 2.2877115e-06 1.9153798e-06 -456.64924 0 1046988 -456.64924 -456.64924 3.7613711e-09 -1.2233109e-08 9.1327925e-10 2.2603943e-08 -456.64924 0 Loop time of 7.09305 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.647750867 -456.649242432 -456.649242432 Force two-norm initial, final = 1.07195 4.66426e-11 Force max component initial, final = 0.710985 1.84832e-11 Final line search alpha, max atom move = 1 1.84832e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0977 | 6.0977 | 6.0977 | 0.0 | 85.97 Neigh | 0.1855 | 0.1855 | 0.1855 | 0.0 | 2.62 Comm | 0.17892 | 0.17892 | 0.17892 | 0.0 | 2.52 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.0014398 | 0.0014398 | 0.0014398 | 0.0 | 0.02 Other | | 0.6292 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046988 -456.56379 -456.56379 177.02275 -825.67414 539.07019 817.6722 -456.56379 0 1047000 -456.56521 -456.56521 -184.57416 -18.841062 -460.76337 -74.118037 -456.56521 0 1047100 -456.56551 -456.56551 11.753115 16.78085 -0.44787214 18.926367 -456.56551 0 1047200 -456.56551 -456.56551 0.17151282 -0.84641531 1.2216283 0.13932547 -456.56551 0 1047300 -456.56551 -456.56551 0.06939786 -0.13048151 0.46580162 -0.12712653 -456.56551 0 1047400 -456.56551 -456.56551 -0.010428173 -0.0089361161 -0.010000204 -0.012348199 -456.56551 0 1047500 -456.56551 -456.56551 -5.7265193e-06 -1.4317476e-05 -1.5288252e-05 1.242617e-05 -456.56551 0 1047573 -456.56551 -456.56551 4.6532393e-07 2.8824664e-06 -2.7169046e-06 1.23041e-06 -456.56551 0 Loop time of 5.87493 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 = -456.563794888 -456.565512563 -456.565512563 Force two-norm initial, final = 1.07163 3.42724e-09 Force max component initial, final = 0.675287 2.35845e-09 Final line search alpha, max atom move = 1 2.35845e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8181 | 4.8181 | 4.8181 | 0.0 | 82.01 Neigh | 0.40617 | 0.40617 | 0.40617 | 0.0 | 6.91 Comm | 0.23113 | 0.23113 | 0.23113 | 0.0 | 3.93 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 0.02 Other | | 0.418 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047573 -456.48175 -456.48175 239.33971 -566.92313 463.28721 821.65506 -456.48175 0 1047600 -456.48324 -456.48324 -31.540604 -169.74704 32.615444 42.509781 -456.48324 0 1047700 -456.48337 -456.48337 -0.4593712 5.1429525 0.46882541 -6.9898915 -456.48337 0 1047800 -456.48337 -456.48337 0.49124894 0.84125852 1.6747874 -1.0422991 -456.48337 0 1047900 -456.48337 -456.48337 0.091556128 -0.00036697043 -0.19516037 0.47019573 -456.48337 0 1048000 -456.48337 -456.48337 -0.00024974561 -0.001441484 -0.0002184741 0.00091072121 -456.48337 0 1048043 -456.48337 -456.48337 0.0013022112 0.0015010053 0.001431476 0.00097415226 -456.48337 0 Loop time of 4.69149 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 = -456.481747015 -456.483372838 -456.483372838 Force two-norm initial, final = 0.92764 1.96823e-06 Force max component initial, final = 0.67207 1.22818e-06 Final line search alpha, max atom move = 1 1.22818e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8357 | 3.8357 | 3.8357 | 0.0 | 81.76 Neigh | 0.25912 | 0.25912 | 0.25912 | 0.0 | 5.52 Comm | 0.16637 | 0.16637 | 0.16637 | 0.0 | 3.55 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.02 Other | | 0.4291 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048043 -456.41036 -456.41036 123.29503 -661.42014 335.14913 696.1561 -456.41036 0 1048100 -456.41148 -456.41148 13.262048 38.115374 14.741044 -13.070274 -456.41148 0 1048200 -456.41153 -456.41153 0.4557933 -3.7101512 0.68087801 4.3966531 -456.41153 0 1048300 -456.41153 -456.41153 0.58745213 1.9379779 1.4738559 -1.6494774 -456.41153 0 1048400 -456.41153 -456.41153 0.07578186 0.058599798 -0.97137998 1.1401258 -456.41153 0 1048500 -456.41153 -456.41153 0.012609069 -0.0016004771 0.083995351 -0.044567666 -456.41153 0 1048540 -456.41153 -456.41153 0.000765912 0.017856159 -0.0020211887 -0.013537235 -456.41153 0 Loop time of 5.04636 on 1 procs for 497 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 = -456.410357755 -456.411526943 -456.411526943 Force two-norm initial, final = 0.85294 1.99753e-05 Force max component initial, final = 0.569499 1.4612e-05 Final line search alpha, max atom move = 1 1.4612e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0061 | 4.0061 | 4.0061 | 0.0 | 79.39 Neigh | 0.42776 | 0.42776 | 0.42776 | 0.0 | 8.48 Comm | 0.12845 | 0.12845 | 0.12845 | 0.0 | 2.55 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.02 Other | | 0.4828 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048540 -456.35481 -456.35481 -4.4526598 -518.40205 225.5799 279.46417 -456.35481 0 1048600 -456.35536 -456.35536 5.0487361 -13.968626 13.220626 15.894208 -456.35536 0 1048700 -456.35538 -456.35538 5.326987 12.070818 -0.6931684 4.6033111 -456.35538 0 1048800 -456.35538 -456.35538 2.5244788 2.1514185 1.336628 4.0853899 -456.35538 0 1048900 -456.35538 -456.35538 -0.35831285 -0.39802758 -1.9221477 1.2452367 -456.35538 0 1049000 -456.35538 -456.35538 -0.052412033 -0.038451882 -0.061854238 -0.056929979 -456.35538 0 1049064 -456.35538 -456.35538 0.014686952 0.030566969 0.062083813 -0.048589925 -456.35538 0 Loop time of 5.25431 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 = -456.354813298 -456.355377611 -456.355377611 Force two-norm initial, final = 0.533922 8.65913e-05 Force max component initial, final = 0.424118 5.07886e-05 Final line search alpha, max atom move = 1 5.07886e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2508 | 4.2508 | 4.2508 | 0.0 | 80.90 Neigh | 0.2478 | 0.2478 | 0.2478 | 0.0 | 4.72 Comm | 0.18197 | 0.18197 | 0.18197 | 0.0 | 3.46 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.041874 | 0.041874 | 0.041874 | 0.0 | 0.80 Other | | 0.5316 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 57 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049064 -456.3185 -456.3185 49.835266 -278.26796 163.18989 264.58387 -456.3185 0 1049100 -456.31874 -456.31874 4.9776915 10.042776 0.86728328 4.0230152 -456.31874 0 1049200 -456.31875 -456.31875 -1.3573774 -10.656356 6.6491651 -0.064941345 -456.31875 0 1049300 -456.31875 -456.31875 0.60529788 -0.97916318 0.82330207 1.9717547 -456.31875 0 1049400 -456.31875 -456.31875 0.0055229101 -0.51579354 -0.21820886 0.75057113 -456.31875 0 1049500 -456.31875 -456.31875 0.027966009 0.034444681 0.21183348 -0.16238013 -456.31875 0 1049600 -456.31875 -456.31875 0.0083305109 0.0031613671 0.018961995 0.0028681707 -456.31875 0 1049700 -456.31875 -456.31875 2.9740855e-05 -1.3027904e-05 3.9468719e-05 6.2781749e-05 -456.31875 0 1049800 -456.31875 -456.31875 2.4795359e-06 -4.0962218e-06 6.1832781e-06 5.3515513e-06 -456.31875 0 1049900 -456.31875 -456.31875 -6.5133609e-08 -1.1217902e-07 -1.0732472e-07 2.4102911e-08 -456.31875 0 1049956 -456.31875 -456.31875 1.0561843e-08 5.9277781e-09 3.1287233e-09 2.2629027e-08 -456.31875 0 Loop time of 8.48862 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.318496612 -456.318754532 -456.318754532 Force two-norm initial, final = 0.353977 2.04397e-11 Force max component initial, final = 0.227663 1.85132e-11 Final line search alpha, max atom move = 1 1.85132e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1089 | 7.1089 | 7.1089 | 0.0 | 83.75 Neigh | 0.16091 | 0.16091 | 0.16091 | 0.0 | 1.90 Comm | 0.24739 | 0.24739 | 0.24739 | 0.0 | 2.91 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.022084 | 0.022084 | 0.022084 | 0.0 | 0.26 Other | | 0.9489 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049956 -456.3036 -456.3036 -89.354632 -129.15977 -19.586928 -119.3172 -456.3036 0 1050000 -456.30364 -456.30364 -0.44157248 -3.0916572 1.5615072 0.20543253 -456.30364 0 1050100 -456.30364 -456.30364 -0.10130237 1.2884781 -1.5802307 -0.012154509 -456.30364 0 1050200 -456.30364 -456.30364 1.2372256 1.0536353 1.8159234 0.8421182 -456.30364 0 1050300 -456.30364 -456.30364 -0.15137569 0.12923528 -0.6383752 0.055012847 -456.30364 0 1050400 -456.30364 -456.30364 -0.10166875 -0.62846844 -0.14583854 0.46930074 -456.30364 0 1050483 -456.30364 -456.30364 -0.12933481 -0.093442188 -0.18764643 -0.10691583 -456.30364 0 Loop time of 5.05186 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 = -456.303599827 -456.303644431 -456.303644431 Force two-norm initial, final = 0.147184 0.000195053 Force max component initial, final = 0.105675 0.000153514 Final line search alpha, max atom move = 1 0.000153514 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5888 | 4.5888 | 4.5888 | 0.0 | 90.83 Neigh | 0.096662 | 0.096662 | 0.096662 | 0.0 | 1.91 Comm | 0.089787 | 0.089787 | 0.089787 | 0.0 | 1.78 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.021494 | 0.021494 | 0.021494 | 0.0 | 0.43 Other | | 0.2549 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050483 -456.31248 -456.31248 -140.9291 -37.432782 -125.52649 -259.82803 -456.31248 0 1050500 -456.31257 -456.31257 -2.4800477 -0.88484814 5.0263985 -11.581694 -456.31257 0 1050600 -456.31259 -456.31259 5.2001295 8.9661744 2.4195497 4.2146644 -456.31259 0 1050700 -456.31259 -456.31259 -0.029504983 -0.11185771 -0.070980312 0.09432307 -456.31259 0 1050800 -456.31259 -456.31259 0.015818067 -0.013898341 -0.0025516598 0.063904201 -456.31259 0 1050900 -456.31259 -456.31259 0.00035964207 0.00047544959 0.00016188336 0.00044159325 -456.31259 0 1051000 -456.31259 -456.31259 5.6028779e-07 1.929398e-06 9.9560162e-07 -1.2441362e-06 -456.31259 0 1051100 -456.31259 -456.31259 5.0699117e-09 2.0279881e-08 -3.0403547e-08 2.5333401e-08 -456.31259 0 1051115 -456.31259 -456.31259 -2.9768085e-08 -3.7595546e-08 -4.978606e-08 -1.9226499e-09 -456.31259 0 Loop time of 6.09446 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 = -456.312482825 -456.312586423 -456.312586423 Force two-norm initial, final = 0.242473 5.35962e-11 Force max component initial, final = 0.21257 4.07283e-11 Final line search alpha, max atom move = 1 4.07283e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0475 | 5.0475 | 5.0475 | 0.0 | 82.82 Neigh | 0.16062 | 0.16062 | 0.16062 | 0.0 | 2.64 Comm | 0.21806 | 0.21806 | 0.21806 | 0.0 | 3.58 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.01 Modify | 0.0012584 | 0.0012584 | 0.0012584 | 0.0 | 0.02 Other | | 0.6667 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051115 -456.34478 -456.34478 -127.7889 182.42642 -159.61139 -406.18174 -456.34478 0 1051200 -456.34511 -456.34511 -4.7692168 -31.847645 9.7293645 7.8106298 -456.34511 0 1051300 -456.34511 -456.34511 -0.15379821 0.063625196 -0.52311989 -0.0018999244 -456.34511 0 1051400 -456.34511 -456.34511 -0.11662846 -0.21400761 -0.16849118 0.032613407 -456.34511 0 1051500 -456.34511 -456.34511 0.00059298829 0.011282155 0.0097881298 -0.01929132 -456.34511 0 1051551 -456.34511 -456.34511 2.1269954e-05 -0.00037610415 0.00032162394 0.00011829008 -456.34511 0 Loop time of 4.29834 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 = -456.344778531 -456.345112733 -456.345112733 Force two-norm initial, final = 0.398966 1.00986e-06 Force max component initial, final = 0.332277 3.07628e-07 Final line search alpha, max atom move = 1 3.07628e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5509 | 3.5509 | 3.5509 | 0.0 | 82.61 Neigh | 0.18707 | 0.18707 | 0.18707 | 0.0 | 4.35 Comm | 0.16761 | 0.16761 | 0.16761 | 0.0 | 3.90 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.02 Other | | 0.3917 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051551 -456.39743 -456.39743 -75.150061 511.72645 -224.44261 -512.73403 -456.39743 0 1051600 -456.39807 -456.39807 -4.7421201 -11.514814 3.0312906 -5.7428366 -456.39807 0 1051700 -456.39809 -456.39809 0.60947861 0.81781693 0.22077498 0.78984391 -456.39809 0 1051800 -456.39809 -456.39809 -0.013315651 -0.039007146 0.069475975 -0.070415781 -456.39809 0 1051900 -456.39809 -456.39809 9.1858911e-05 0.001157041 -0.0012480144 0.00036655014 -456.39809 0 1052000 -456.39809 -456.39809 -1.3427343e-07 -1.5376425e-07 -1.002198e-07 -1.4883622e-07 -456.39809 0 1052100 -456.39809 -456.39809 2.2551884e-08 2.1361423e-08 2.3021111e-08 2.3273119e-08 -456.39809 0 1052111 -456.39809 -456.39809 -3.9992556e-08 2.4283903e-08 4.4119474e-08 -1.8838105e-07 -456.39809 0 Loop time of 5.45096 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 = -456.3974252 -456.398092737 -456.398092737 Force two-norm initial, final = 0.636347 1.60521e-10 Force max component initial, final = 0.419409 1.54106e-10 Final line search alpha, max atom move = 1 1.54106e-10 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.813 | 4.813 | 4.813 | 0.0 | 88.30 Neigh | 0.14616 | 0.14616 | 0.14616 | 0.0 | 2.68 Comm | 0.12911 | 0.12911 | 0.12911 | 0.0 | 2.37 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.041923 | 0.041923 | 0.041923 | 0.0 | 0.77 Other | | 0.3205 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052111 -456.4663 -456.4663 -202.8911 657.06763 -340.40081 -925.34013 -456.4663 0 1052200 -456.46786 -456.46786 -2.9107913 -37.910745 -30.522295 59.700667 -456.46786 0 1052300 -456.46788 -456.46788 0.11602446 0.99904848 -0.088541774 -0.56243334 -456.46788 0 1052400 -456.46788 -456.46788 0.95540936 1.5766 -0.41599077 1.7056188 -456.46788 0 1052500 -456.46788 -456.46788 -0.33653926 -0.27634053 -0.31586236 -0.41741487 -456.46788 0 1052600 -456.46788 -456.46788 -0.63405039 -0.69606146 -0.6980333 -0.5080564 -456.46788 0 1052700 -456.46788 -456.46788 -0.0407081 -0.028225514 -0.11178734 0.017888554 -456.46788 0 1052800 -456.46788 -456.46788 -0.0039073068 0.0092655786 -0.014980572 -0.0060069266 -456.46788 0 1052900 -456.46788 -456.46788 -0.00011837547 -0.00032042914 0.00017367989 -0.00020837716 -456.46788 0 1052947 -456.46788 -456.46788 1.8660437e-07 -1.3659651e-05 1.6213967e-05 -1.9945031e-06 -456.46788 0 Loop time of 8.25143 on 1 procs for 836 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 = -456.466301527 -456.467880517 -456.467880517 Force two-norm initial, final = 0.988211 2.09559e-08 Force max component initial, final = 0.756876 1.32617e-08 Final line search alpha, max atom move = 1 1.32617e-08 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8914 | 6.8914 | 6.8914 | 0.0 | 83.52 Neigh | 0.41004 | 0.41004 | 0.41004 | 0.0 | 4.97 Comm | 0.27648 | 0.27648 | 0.27648 | 0.0 | 3.35 Output | 0.02077 | 0.02077 | 0.02077 | 0.0 | 0.25 Modify | 0.0016398 | 0.0016398 | 0.0016398 | 0.0 | 0.02 Other | | 0.6511 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052947 -456.54684 -456.54684 -288.17603 642.93812 -466.51546 -1040.9507 -456.54684 0 1053000 -456.54875 -456.54875 26.488951 9.7130846 -7.4882442 77.242012 -456.54875 0 1053100 -456.54886 -456.54886 -0.58368974 1.0006671 -2.4293732 -0.32236315 -456.54886 0 1053200 -456.54887 -456.54887 1.3818947 0.14637238 3.0413212 0.9579906 -456.54887 0 1053300 -456.54887 -456.54887 0.49838359 2.3379253 1.3683851 -2.2111596 -456.54887 0 1053400 -456.54887 -456.54887 0.035653382 -0.68952381 -0.47487269 1.2713566 -456.54887 0 1053500 -456.54887 -456.54887 0.018008033 0.0045238358 0.052958353 -0.0034580883 -456.54887 0 1053559 -456.54887 -456.54887 0.001648792 -0.00033091006 -0.00067321133 0.0059504974 -456.54887 0 Loop time of 6.05628 on 1 procs for 612 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 = -456.546838751 -456.548868519 -456.548868519 Force two-norm initial, final = 1.09426 5.20338e-06 Force max component initial, final = 0.851317 4.86697e-06 Final line search alpha, max atom move = 1 4.86697e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.772 | 4.772 | 4.772 | 0.0 | 78.79 Neigh | 0.20619 | 0.20619 | 0.20619 | 0.0 | 3.40 Comm | 0.39832 | 0.39832 | 0.39832 | 0.0 | 6.58 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 0.02 Other | | 0.6784 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053559 -456.63069 -456.63069 -103.57872 900.4268 -493.71551 -717.44744 -456.63069 0 1053600 -456.63221 -456.63221 5.2442674 35.819483 34.578051 -54.664731 -456.63221 0 1053700 -456.63227 -456.63227 -1.9977577 -1.6530619 -3.4753031 -0.86490799 -456.63227 0 1053800 -456.63227 -456.63227 1.8713256 1.6469445 1.9574763 2.009556 -456.63227 0 1053900 -456.63227 -456.63227 0.6567062 0.62869965 0.619941 0.72147794 -456.63227 0 1054000 -456.63227 -456.63227 0.058990206 0.042669911 0.10227728 0.032023431 -456.63227 0 1054100 -456.63227 -456.63227 0.0090540006 0.019258331 0.0079404969 -3.6826649e-05 -456.63227 0 1054200 -456.63227 -456.63227 0.0034359043 0.0083893761 0.01167289 -0.0097545536 -456.63227 0 1054218 -456.63227 -456.63227 -0.0076123245 -0.0080955942 -0.0010949886 -0.013646391 -456.63227 0 Loop time of 6.54293 on 1 procs for 659 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 = -456.630694021 -456.632273664 -456.632273664 Force two-norm initial, final = 1.04674 1.72752e-05 Force max component initial, final = 0.736265 1.11597e-05 Final line search alpha, max atom move = 1 1.11597e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7204 | 5.7204 | 5.7204 | 0.0 | 87.43 Neigh | 0.29209 | 0.29209 | 0.29209 | 0.0 | 4.46 Comm | 0.23813 | 0.23813 | 0.23813 | 0.0 | 3.64 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.021697 | 0.021697 | 0.021697 | 0.0 | 0.33 Other | | 0.2703 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054218 -456.7077 -456.7077 -90.419772 935.31298 -556.25919 -650.3131 -456.7077 0 1054300 -456.70904 -456.70904 -12.239775 -0.057723801 -18.367197 -18.294404 -456.70904 0 1054400 -456.70906 -456.70906 4.1128755 6.2035208 3.3623367 2.7727689 -456.70906 0 1054500 -456.70906 -456.70906 -1.2691882 -1.6538631 -0.85372877 -1.2999726 -456.70906 0 1054600 -456.70906 -456.70906 -0.9256101 -0.77253612 -1.1455477 -0.85874644 -456.70906 0 1054700 -456.70906 -456.70906 0.016303616 -0.050692071 0.18707791 -0.087474995 -456.70906 0 1054800 -456.70906 -456.70906 0.00040323758 -0.0047390419 0.0029997725 0.0029489822 -456.70906 0 1054900 -456.70906 -456.70906 -0.0010537212 -0.0012452775 -0.00079001159 -0.0011258746 -456.70906 0 1055000 -456.70906 -456.70906 -8.8168663e-08 9.4483757e-07 6.5513614e-08 -1.2748572e-06 -456.70906 0 1055100 -456.70906 -456.70906 5.8932405e-09 5.8706365e-09 7.7697997e-09 4.0392854e-09 -456.70906 0 1055103 -456.70906 -456.70906 -2.7840969e-08 -8.348962e-09 -5.7986874e-08 -1.7187071e-08 -456.70906 0 Loop time of 8.67232 on 1 procs for 885 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.707695902 -456.70906069 -456.70906069 Force two-norm initial, final = 1.05495 5.05631e-11 Force max component initial, final = 0.764713 4.7419e-11 Final line search alpha, max atom move = 1 4.7419e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.383 | 7.383 | 7.383 | 0.0 | 85.13 Neigh | 0.40781 | 0.40781 | 0.40781 | 0.0 | 4.70 Comm | 0.22134 | 0.22134 | 0.22134 | 0.0 | 2.55 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.018025 | 0.018025 | 0.018025 | 0.0 | 0.21 Other | | 0.6417 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055103 -456.76646 -456.76646 -147.8488 802.79475 -625.91904 -620.42212 -456.76646 0 1055200 -456.76753 -456.76753 1.6970267 2.3986135 6.2288876 -3.5364209 -456.76753 0 1055300 -456.76754 -456.76754 0.48092915 0.48781193 -1.5085029 2.4634785 -456.76754 0 1055400 -456.76754 -456.76754 0.14370588 0.217796 0.050284767 0.16303686 -456.76754 0 1055479 -456.76754 -456.76754 -0.00056156866 -0.00070169043 -0.00048532936 -0.00049768618 -456.76754 0 Loop time of 3.79339 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 = -456.766464794 -456.76753857 -456.76753857 Force two-norm initial, final = 0.987394 1.95558e-06 Force max component initial, final = 0.656328 5.73419e-07 Final line search alpha, max atom move = 1 5.73419e-07 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0122 | 3.0122 | 3.0122 | 0.0 | 79.41 Neigh | 0.26121 | 0.26121 | 0.26121 | 0.0 | 6.89 Comm | 0.12036 | 0.12036 | 0.12036 | 0.0 | 3.17 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.00 Modify | 0.021153 | 0.021153 | 0.021153 | 0.0 | 0.56 Other | | 0.3783 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055479 -456.79522 -456.79522 -54.654932 736.4793 -631.53676 -268.90733 -456.79522 0 1055500 -456.79555 -456.79555 12.959244 14.063195 21.554425 3.2601124 -456.79555 0 1055600 -456.79558 -456.79558 -0.17726905 -0.5113969 -0.51961384 0.4992036 -456.79558 0 1055700 -456.79558 -456.79558 0.79288553 1.4445544 -0.55893093 1.4930331 -456.79558 0 1055800 -456.79558 -456.79558 0.15485993 -0.052762772 0.17471292 0.34262966 -456.79558 0 1055900 -456.79558 -456.79558 0.046531815 0.068000329 0.15625009 -0.084654978 -456.79558 0 1055963 -456.79558 -456.79558 -0.0031396129 -0.0031414504 -0.0079360764 0.0016586879 -456.79558 0 Loop time of 4.71012 on 1 procs for 484 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.795217617 -456.795583179 -456.795583179 Force two-norm initial, final = 0.826718 1.8387e-05 Force max component initial, final = 0.602059 6.48916e-06 Final line search alpha, max atom move = 1 6.48916e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0902 | 4.0902 | 4.0902 | 0.0 | 86.84 Neigh | 0.13659 | 0.13659 | 0.13659 | 0.0 | 2.90 Comm | 0.067559 | 0.067559 | 0.067559 | 0.0 | 1.43 Output | 0.020596 | 0.020596 | 0.020596 | 0.0 | 0.44 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.02 Other | | 0.3942 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055963 -456.78492 -456.78492 -9.8461833 538.27876 -660.23609 92.418784 -456.78492 0 1056000 -456.7851 -456.7851 -3.8069969 -6.2759108 -4.472192 -0.67288804 -456.7851 0 1056100 -456.7851 -456.7851 0.14238607 -0.64036762 -1.0603772 2.1279031 -456.7851 0 1056200 -456.7851 -456.7851 0.81181193 1.9944018 0.019225464 0.42180852 -456.7851 0 1056300 -456.7851 -456.7851 0.14591353 0.17301035 -0.0017246535 0.26645491 -456.7851 0 1056382 -456.7851 -456.7851 0.0023325043 0.0017476817 0.014398509 -0.0091486783 -456.7851 0 Loop time of 4.02596 on 1 procs for 419 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 = -456.784922776 -456.785104032 -456.785104032 Force two-norm initial, final = 0.701769 2.27893e-05 Force max component initial, final = 0.539714 1.17733e-05 Final line search alpha, max atom move = 1 1.17733e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2518 | 3.2518 | 3.2518 | 0.0 | 80.77 Neigh | 0.089038 | 0.089038 | 0.089038 | 0.0 | 2.21 Comm | 0.16499 | 0.16499 | 0.16499 | 0.0 | 4.10 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.02 Other | | 0.5192 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056382 -456.72916 -456.72916 175.61362 459.48854 -485.55651 552.90883 -456.72916 0 1056400 -456.7299 -456.7299 3.9924525 -9.8828026 -2.7624599 24.62262 -456.7299 0 1056500 -456.73002 -456.73002 -1.2227723 -5.1619264 1.8035173 -0.30990789 -456.73002 0 1056600 -456.73002 -456.73002 -0.9073191 -0.95423999 -1.8255287 0.057811406 -456.73002 0 1056700 -456.73002 -456.73002 -0.65077807 0.11248044 -0.45217577 -1.6126389 -456.73002 0 1056800 -456.73002 -456.73002 -0.31675255 -0.54573479 -0.20249433 -0.20202852 -456.73002 0 1056894 -456.73002 -456.73002 0.0030237559 0.0072485879 0.0057220222 -0.0038993424 -456.73002 0 Loop time of 4.99247 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 = -456.729164228 -456.730018196 -456.730018196 Force two-norm initial, final = 0.726915 1.58357e-05 Force max component initial, final = 0.451976 5.92502e-06 Final line search alpha, max atom move = 1 5.92502e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2337 | 4.2337 | 4.2337 | 0.0 | 84.80 Neigh | 0.19192 | 0.19192 | 0.19192 | 0.0 | 3.84 Comm | 0.18784 | 0.18784 | 0.18784 | 0.0 | 3.76 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.021428 | 0.021428 | 0.021428 | 0.0 | 0.43 Other | | 0.3574 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056894 -456.62722 -456.62722 175.19493 105.84884 -558.9759 978.71185 -456.62722 0 1056900 -456.62879 -456.62879 3.991157 54.772772 5.9583818 -48.757683 -456.62879 0 1057000 -456.62958 -456.62958 -11.628935 -27.136462 7.4932603 -15.243602 -456.62958 0 1057100 -456.62959 -456.62959 2.5639794 2.2617302 4.4654288 0.96477929 -456.62959 0 1057200 -456.62959 -456.62959 0.24475165 0.48383424 0.011155422 0.23926528 -456.62959 0 1057300 -456.62959 -456.62959 -0.00078037517 -0.0010181821 -0.00075260351 -0.00057033992 -456.62959 0 1057400 -456.62959 -456.62959 -2.5412568e-06 -9.3812302e-06 5.7421482e-06 -3.9846884e-06 -456.62959 0 1057500 -456.62959 -456.62959 4.6407697e-08 3.8172857e-08 3.4727381e-08 6.6322853e-08 -456.62959 0 1057600 -456.62959 -456.62959 2.8453432e-10 -1.9377192e-09 -3.4146728e-09 6.205995e-09 -456.62959 0 1057620 -456.62959 -456.62959 -9.2954944e-11 -6.2374473e-10 -6.5551055e-10 1.0003904e-09 -456.62959 0 Loop time of 7.07471 on 1 procs for 726 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 = -456.627219151 -456.629587763 -456.629587763 Force two-norm initial, final = 0.965751 2.63571e-12 Force max component initial, final = 0.800129 8.17717e-13 Final line search alpha, max atom move = 1 8.17717e-13 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8353 | 5.8353 | 5.8353 | 0.0 | 82.48 Neigh | 0.26367 | 0.26367 | 0.26367 | 0.0 | 3.73 Comm | 0.27765 | 0.27765 | 0.27765 | 0.0 | 3.92 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.0014272 | 0.0014272 | 0.0014272 | 0.0 | 0.02 Other | | 0.6963 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4794 ave 4794 max 4794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057620 -456.48309 -456.48309 329.01519 -114.04921 -480.48877 1581.5836 -456.48309 0 1057700 -456.48843 -456.48843 -1.9259786 -8.2340132 -9.0949421 11.551019 -456.48843 0 1057800 -456.4885 -456.4885 -3.301771 2.9644812 -29.061851 16.192057 -456.4885 0 1057900 -456.4885 -456.4885 -0.35604776 0.059431654 0.28137997 -1.4089549 -456.4885 0 1058000 -456.4885 -456.4885 -0.045770597 -0.059829108 0.0025722843 -0.080054969 -456.4885 0 1058100 -456.4885 -456.4885 0.005166873 0.0079060574 0.0064419687 0.0011525929 -456.4885 0 1058145 -456.4885 -456.4885 -0.0001527349 -0.00059599423 -0.00046927315 0.00060706268 -456.4885 0 Loop time of 5.39547 on 1 procs for 525 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.483086842 -456.488501231 -456.488501231 Force two-norm initial, final = 1.41276 9.96731e-07 Force max component initial, final = 1.29313 4.96232e-07 Final line search alpha, max atom move = 1 4.96232e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1621 | 4.1621 | 4.1621 | 0.0 | 77.14 Neigh | 0.47161 | 0.47161 | 0.47161 | 0.0 | 8.74 Comm | 0.18445 | 0.18445 | 0.18445 | 0.0 | 3.42 Output | 0.020623 | 0.020623 | 0.020623 | 0.0 | 0.38 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.02 Other | | 0.5556 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4788 ave 4788 max 4788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058145 -456.30841 -456.30841 369.19739 -272.77572 -376.50914 1756.877 -456.30841 0 1058200 -456.31562 -456.31562 -29.479046 -62.662861 65.717901 -91.492179 -456.31562 0 1058300 -456.31586 -456.31586 3.4864097 2.9798977 2.4868205 4.9925108 -456.31586 0 1058400 -456.31586 -456.31586 3.391844 3.7240027 4.1025421 2.3489873 -456.31586 0 1058500 -456.31587 -456.31587 -0.77259843 -0.42940342 -1.0520868 -0.83630502 -456.31587 0 1058600 -456.31587 -456.31587 0.45053974 0.092290975 0.29485334 0.96447489 -456.31587 0 1058700 -456.31587 -456.31587 0.0096603387 0.040236592 -0.025276744 0.014021168 -456.31587 0 1058800 -456.31587 -456.31587 0.017465718 0.010681586 0.040610261 0.0011053085 -456.31587 0 1058900 -456.31587 -456.31587 6.6607956e-05 6.6005816e-05 6.7428463e-05 6.638959e-05 -456.31587 0 1059000 -456.31587 -456.31587 -5.0773754e-09 4.8996951e-09 8.649973e-09 -2.8781794e-08 -456.31587 0 1059069 -456.31587 -456.31587 3.9435059e-09 2.2315212e-09 4.0855618e-09 5.5134347e-09 -456.31587 0 Loop time of 9.10562 on 1 procs for 924 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 = -456.308412739 -456.315866676 -456.315866676 Force two-norm initial, final = 1.56318 8.33626e-12 Force max component initial, final = 1.43676 4.50779e-12 Final line search alpha, max atom move = 1 4.50779e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3262 | 7.3262 | 7.3262 | 0.0 | 80.46 Neigh | 0.43488 | 0.43488 | 0.43488 | 0.0 | 4.78 Comm | 0.46973 | 0.46973 | 0.46973 | 0.0 | 5.16 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.022239 | 0.022239 | 0.022239 | 0.0 | 0.24 Other | | 0.8522 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 Neighbor list builds = 93 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059069 -456.11559 -456.11559 508.49025 -331.42498 -213.10738 2070.0031 -456.11559 0 1059100 -456.12381 -456.12381 21.796386 93.290576 28.653611 -56.555029 -456.12381 0 1059200 -456.12465 -456.12465 -4.5056095 12.109655 1.8979076 -27.524391 -456.12465 0 1059300 -456.12466 -456.12466 -1.7035481 -5.646853 -0.88102425 1.417233 -456.12466 0 1059400 -456.12466 -456.12466 -4.0003942 -6.6657621 -4.0147078 -1.3207126 -456.12466 0 1059500 -456.12466 -456.12466 -0.02725759 0.044966614 -0.0018407038 -0.12489868 -456.12466 0 1059600 -456.12466 -456.12466 -0.002606564 0.012094723 0.041150321 -0.061064736 -456.12466 0 1059700 -456.12466 -456.12466 0.01189506 0.013187373 0.01820705 0.0042907571 -456.12466 0 1059800 -456.12466 -456.12466 -0.002022385 0.00037123603 2.8626983e-05 -0.006467018 -456.12466 0 1059900 -456.12466 -456.12466 -1.4719356e-08 -8.3861986e-06 7.030446e-06 1.3115946e-06 -456.12466 0 1060000 -456.12466 -456.12466 -1.7868333e-08 -2.2973615e-08 -8.3637625e-09 -2.2267621e-08 -456.12466 0 1060033 -456.12466 -456.12466 -9.4369191e-10 -7.1253326e-09 3.3164418e-09 9.7781502e-10 -456.12466 0 Loop time of 9.64941 on 1 procs for 964 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 = -456.115585972 -456.124657948 -456.124657948 Force two-norm initial, final = 1.80966 7.09772e-12 Force max component initial, final = 1.6933 5.83157e-12 Final line search alpha, max atom move = 1 5.83157e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9761 | 7.9761 | 7.9761 | 0.0 | 82.66 Neigh | 0.52593 | 0.52593 | 0.52593 | 0.0 | 5.45 Comm | 0.25746 | 0.25746 | 0.25746 | 0.0 | 2.67 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.0019407 | 0.0019407 | 0.0019407 | 0.0 | 0.02 Other | | 0.8876 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060033 -455.91731 -455.91731 588.83736 -421.25993 -74.583902 2262.3559 -455.91731 0 1060100 -455.9272 -455.9272 70.253695 58.613389 79.61318 72.534515 -455.9272 0 1060200 -455.92748 -455.92748 -3.7847344 -5.3597082 -5.423605 -0.57089013 -455.92748 0 1060300 -455.9275 -455.9275 -1.9313184 -3.5835476 -0.99575446 -1.2146533 -455.9275 0 1060400 -455.9275 -455.9275 2.4628812 -0.03399856 6.0916825 1.3309596 -455.9275 0 1060500 -455.9275 -455.9275 -0.11576989 -0.048382086 -0.25930975 -0.039617829 -455.9275 0 1060600 -455.9275 -455.9275 -0.051071951 -0.047491004 -0.080119799 -0.02560505 -455.9275 0 1060700 -455.9275 -455.9275 -0.02316799 -0.026549054 -0.025021042 -0.017933875 -455.9275 0 1060800 -455.9275 -455.9275 -0.011841455 -0.012485672 -0.01228849 -0.010750203 -455.9275 0 1060900 -455.9275 -455.9275 -9.3985246e-07 -1.3002468e-06 9.9459267e-08 -1.6187699e-06 -455.9275 0 1061000 -455.9275 -455.9275 -2.4579909e-09 1.5417223e-09 -1.0327225e-08 1.41153e-09 -455.9275 0 1061018 -455.9275 -455.9275 -1.1938494e-08 -1.5959507e-08 -6.6413078e-09 -1.3214666e-08 -455.9275 0 Loop time of 10.1494 on 1 procs for 985 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 = -455.917308332 -455.927500157 -455.927500157 Force two-norm initial, final = 1.97183 2.0557e-11 Force max component initial, final = 1.85123 1.30669e-11 Final line search alpha, max atom move = 1 1.30669e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9729 | 7.9729 | 7.9729 | 0.0 | 78.56 Neigh | 0.76425 | 0.76425 | 0.76425 | 0.0 | 7.53 Comm | 0.38074 | 0.38074 | 0.38074 | 0.0 | 3.75 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.0020206 | 0.0020206 | 0.0020206 | 0.0 | 0.02 Other | | 1.029 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 179 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061018 -455.72382 -455.72382 490.64317 -602.41265 -99.328988 2173.6711 -455.72382 0 1061100 -455.73352 -455.73352 63.473807 107.48467 56.93932 25.997429 -455.73352 0 1061200 -455.7336 -455.7336 -2.1478583 -1.5319585 -0.93830778 -3.9733086 -455.7336 0 1061300 -455.7336 -455.7336 0.49088619 -0.10474166 1.0678151 0.50958515 -455.7336 0 1061400 -455.7336 -455.7336 -0.22446294 -0.5627086 -0.10374726 -0.0069329581 -455.7336 0 1061500 -455.7336 -455.7336 -0.034589756 0.040947686 -0.047633204 -0.09708375 -455.7336 0 1061577 -455.7336 -455.7336 -0.012995243 -0.023279084 0.014507627 -0.030214273 -455.7336 0 Loop time of 5.63239 on 1 procs for 559 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 = -455.723820021 -455.733604347 -455.733604347 Force two-norm initial, final = 1.93339 3.47252e-05 Force max component initial, final = 1.77932 2.47283e-05 Final line search alpha, max atom move = 1 2.47283e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4482 | 4.4482 | 4.4482 | 0.0 | 78.97 Neigh | 0.46505 | 0.46505 | 0.46505 | 0.0 | 8.26 Comm | 0.22604 | 0.22604 | 0.22604 | 0.0 | 4.01 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.021582 | 0.021582 | 0.021582 | 0.0 | 0.38 Other | | 0.4714 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061577 -455.7848 -455.7848 -17.255822 3.2202366 204.71371 -259.70141 -455.7848 0 1061600 -455.78521 -455.78521 20.851173 73.251643 -5.3942161 -5.3039085 -455.78521 0 1061700 -455.78528 -455.78528 8.3347132 -4.0564767 6.8516804 22.208936 -455.78528 0 1061800 -455.78528 -455.78528 -0.72934572 -1.6479023 0.81116888 -1.3513038 -455.78528 0 1061900 -455.78528 -455.78528 2.4100638 1.2115276 1.97836 4.0403038 -455.78528 0 1062000 -455.78529 -455.78529 0.0029302607 0.012166302 0.02015393 -0.02352945 -455.78529 0 1062100 -455.78529 -455.78529 -0.059711294 -0.038985088 -0.054630621 -0.085518173 -455.78529 0 1062138 -455.78529 -455.78529 -0.0045188106 -0.014818138 -0.028460648 0.029722355 -455.78529 0 Loop time of 5.71472 on 1 procs for 561 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 = -455.784803378 -455.785285029 -455.785285029 Force two-norm initial, final = 0.300111 3.65655e-05 Force max component initial, final = 0.212667 2.43404e-05 Final line search alpha, max atom move = 1 2.43404e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6542 | 4.6542 | 4.6542 | 0.0 | 81.44 Neigh | 0.34936 | 0.34936 | 0.34936 | 0.0 | 6.11 Comm | 0.19468 | 0.19468 | 0.19468 | 0.0 | 3.41 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.02 Other | | 0.5152 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062138 -455.59931 -455.59931 456.98564 -508.18554 -81.637764 1960.7802 -455.59931 0 1062200 -455.60737 -455.60737 24.638232 112.4086 39.222543 -77.716451 -455.60737 0 1062300 -455.60763 -455.60763 -3.5728213 1.9191492 -9.1063106 -3.5313024 -455.60763 0 1062400 -455.60764 -455.60764 -0.36383899 -0.20985155 -2.1553107 1.2736453 -455.60764 0 1062500 -455.60764 -455.60764 -0.070178567 0.46226648 0.030702227 -0.70350441 -455.60764 0 1062600 -455.60764 -455.60764 -0.024402271 0.0067019013 -0.019468132 -0.060440581 -455.60764 0 1062602 -455.60764 -455.60764 0.00018584393 -0.0062043161 0.0094208015 -0.0026589536 -455.60764 0 Loop time of 4.86212 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 = -455.59930898 -455.607640073 -455.607640073 Force two-norm initial, final = 1.73979 1.17558e-05 Force max component initial, final = 1.60557 7.71638e-06 Final line search alpha, max atom move = 1 7.71638e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8392 | 3.8392 | 3.8392 | 0.0 | 78.96 Neigh | 0.52327 | 0.52327 | 0.52327 | 0.0 | 10.76 Comm | 0.19425 | 0.19425 | 0.19425 | 0.0 | 4.00 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.02 Other | | 0.3042 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 94 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062602 -455.43969 -455.43969 390.83394 -561.36529 -58.542722 1792.4098 -455.43969 0 1062700 -455.44606 -455.44606 -9.3911334 40.937246 -34.036466 -35.07418 -455.44606 0 1062800 -455.44609 -455.44609 4.7770707 7.8534606 3.2492395 3.2285122 -455.44609 0 1062900 -455.44609 -455.44609 0.17181057 0.53764827 -0.52118292 0.49896637 -455.44609 0 1063000 -455.44609 -455.44609 -0.046682849 -0.88368916 0.42779492 0.31584569 -455.44609 0 1063100 -455.44609 -455.44609 -0.016551612 -0.015095866 0.013365097 -0.047924067 -455.44609 0 1063154 -455.44609 -455.44609 -0.0025282196 -0.0018141064 -0.0033972902 -0.0023732622 -455.44609 0 Loop time of 5.59734 on 1 procs for 552 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 = -455.439691106 -455.446094604 -455.446094604 Force two-norm initial, final = 1.60964 3.71732e-06 Force max component initial, final = 1.46821 2.78339e-06 Final line search alpha, max atom move = 1 2.78339e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.325 | 4.325 | 4.325 | 0.0 | 77.27 Neigh | 0.41648 | 0.41648 | 0.41648 | 0.0 | 7.44 Comm | 0.20189 | 0.20189 | 0.20189 | 0.0 | 3.61 Output | 0.036952 | 0.036952 | 0.036952 | 0.0 | 0.66 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.02 Other | | 0.6159 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063154 -455.30177 -455.30177 405.0821 -440.19847 59.47832 1595.9664 -455.30177 0 1063200 -455.30661 -455.30661 -10.853278 20.385499 111.79862 -164.74395 -455.30661 0 1063300 -455.30676 -455.30676 -1.7764226 -14.51419 12.975626 -3.7907043 -455.30676 0 1063400 -455.30677 -455.30677 0.89850464 3.7531267 -2.1590243 1.1014115 -455.30677 0 1063500 -455.30677 -455.30677 0.069903447 -0.078204707 0.098412309 0.18950274 -455.30677 0 1063600 -455.30677 -455.30677 -0.010476071 -0.08067393 0.049176087 6.9630806e-05 -455.30677 0 1063700 -455.30677 -455.30677 0.00014551979 5.7616828e-06 0.00022807552 0.00020272216 -455.30677 0 1063800 -455.30677 -455.30677 2.9360874e-05 -0.00013472316 5.2335764e-05 0.00017047001 -455.30677 0 1063831 -455.30677 -455.30677 3.500379e-05 2.6017992e-05 2.9805759e-06 7.6012803e-05 -455.30677 0 Loop time of 6.69053 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 = -455.301771554 -455.30676697 -455.30676697 Force two-norm initial, final = 1.4194 6.79675e-08 Force max component initial, final = 1.30765 6.22776e-08 Final line search alpha, max atom move = 1 6.22776e-08 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4681 | 5.4681 | 5.4681 | 0.0 | 81.73 Neigh | 0.31226 | 0.31226 | 0.31226 | 0.0 | 4.67 Comm | 0.24916 | 0.24916 | 0.24916 | 0.0 | 3.72 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0013368 | 0.0013368 | 0.0013368 | 0.0 | 0.02 Other | | 0.6594 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24973 ave 24973 max 24973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24973 Ave neighs/atom = 215.284 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063831 -455.18857 -455.18857 256.53629 -498.76983 -27.63521 1296.0139 -455.18857 0 1063900 -455.19179 -455.19179 -0.27603159 -6.0421263 -0.7107011 5.9247326 -455.19179 0 1064000 -455.19184 -455.19184 0.18871256 -1.7791062 2.132847 0.21239681 -455.19184 0 1064100 -455.19184 -455.19184 -0.020301426 -0.28881482 -0.3041051 0.53201563 -455.19184 0 1064200 -455.19184 -455.19184 -0.39674549 -0.24899029 -0.47065674 -0.47058943 -455.19184 0 1064300 -455.19184 -455.19184 0.00044755155 0.046608698 0.079275345 -0.12454139 -455.19184 0 1064400 -455.19184 -455.19184 -0.00045153736 0.002248144 0.0080597467 -0.011662503 -455.19184 0 1064448 -455.19184 -455.19184 0.0024977608 9.1595049e-05 0.0033300284 0.0040716588 -455.19184 0 Loop time of 6.0821 on 1 procs for 617 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 = -455.188573022 -455.191836159 -455.191836159 Force two-norm initial, final = 1.18629 4.31785e-06 Force max component initial, final = 1.06219 3.33676e-06 Final line search alpha, max atom move = 1 3.33676e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9939 | 4.9939 | 4.9939 | 0.0 | 82.11 Neigh | 0.27673 | 0.27673 | 0.27673 | 0.0 | 4.55 Comm | 0.19198 | 0.19198 | 0.19198 | 0.0 | 3.16 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.017564 | 0.017564 | 0.017564 | 0.0 | 0.29 Other | | 0.6017 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24973 ave 24973 max 24973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24973 Ave neighs/atom = 215.284 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064448 -455.10193 -455.10193 322.80951 -326.21918 132.08338 1162.5643 -455.10193 0 1064500 -455.10424 -455.10424 -18.866034 -31.68666 21.198139 -46.10958 -455.10424 0 1064600 -455.10434 -455.10434 10.003348 1.6214306 4.7829275 23.605686 -455.10434 0 1064700 -455.10435 -455.10435 -0.65334948 -0.63378066 -0.3816228 -0.94464499 -455.10435 0 1064800 -455.10435 -455.10435 -0.03669496 0.050268537 0.26171954 -0.42207296 -455.10435 0 1064900 -455.10435 -455.10435 -0.0044765473 0.095425682 -0.074482612 -0.034372711 -455.10435 0 1065000 -455.10435 -455.10435 -0.055426865 -0.043733841 -0.087579401 -0.034967353 -455.10435 0 1065100 -455.10435 -455.10435 -0.010657424 -0.0096588141 -0.029179012 0.0068655561 -455.10435 0 1065200 -455.10435 -455.10435 7.6735414e-06 7.5336374e-05 3.8616957e-05 -9.0932707e-05 -455.10435 0 1065201 -455.10435 -455.10435 7.7475357e-06 -0.0015277169 0.0013797053 0.0001712542 -455.10435 0 Loop time of 7.36272 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 = -455.101931585 -455.104348111 -455.104348111 Force two-norm initial, final = 1.03055 1.70482e-06 Force max component initial, final = 0.952999 1.25276e-06 Final line search alpha, max atom move = 1 1.25276e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1618 | 6.1618 | 6.1618 | 0.0 | 83.69 Neigh | 0.28456 | 0.28456 | 0.28456 | 0.0 | 3.86 Comm | 0.1829 | 0.1829 | 0.1829 | 0.0 | 2.48 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0015378 | 0.0015378 | 0.0015378 | 0.0 | 0.02 Other | | 0.7316 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24965 ave 24965 max 24965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24965 Ave neighs/atom = 215.216 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065201 -455.04535 -455.04535 318.14088 -196.87748 137.63677 1013.6634 -455.04535 0 1065300 -455.04682 -455.04682 -1.5950217 0.08458448 -3.8941275 -0.97552213 -455.04682 0 1065400 -455.04683 -455.04683 2.7261797 -3.4695548 2.7509668 8.8971272 -455.04683 0 1065500 -455.04683 -455.04683 -1.726837 -3.2262908 -1.0016784 -0.95254179 -455.04683 0 1065600 -455.04683 -455.04683 -0.03178621 -0.031102284 -0.025169471 -0.039086874 -455.04683 0 1065700 -455.04683 -455.04683 -0.001070908 -0.0042738665 -0.00039723525 0.0014583777 -455.04683 0 1065800 -455.04683 -455.04683 -2.4994433e-07 -1.6634581e-06 7.1374472e-08 8.4225065e-07 -455.04683 0 1065808 -455.04683 -455.04683 -6.2252233e-06 -1.9060963e-05 -5.0157136e-06 5.4010063e-06 -455.04683 0 Loop time of 6.06704 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 = -455.045349392 -455.046834932 -455.046834932 Force two-norm initial, final = 0.875338 1.68866e-08 Force max component initial, final = 0.831141 1.56335e-08 Final line search alpha, max atom move = 1 1.56335e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8769 | 4.8769 | 4.8769 | 0.0 | 80.38 Neigh | 0.38088 | 0.38088 | 0.38088 | 0.0 | 6.28 Comm | 0.13102 | 0.13102 | 0.13102 | 0.0 | 2.16 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.001173 | 0.001173 | 0.001173 | 0.0 | 0.02 Other | | 0.6768 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24961 ave 24961 max 24961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24961 Ave neighs/atom = 215.181 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065808 -455.01841 -455.01841 125.04421 -121.1069 -10.30213 506.54165 -455.01841 0 1065900 -455.01877 -455.01877 4.1923811 5.2904883 -0.39790568 7.6845608 -455.01877 0 1066000 -455.01878 -455.01878 2.1826286 0.57819252 3.5733824 2.3963108 -455.01878 0 1066100 -455.01878 -455.01878 -0.39340468 2.5336281 -2.1292421 -1.5846 -455.01878 0 1066200 -455.01878 -455.01878 -0.16556913 -0.10375924 -0.18186871 -0.21107946 -455.01878 0 1066267 -455.01878 -455.01878 0.026401865 0.065610998 0.018399752 -0.0048051562 -455.01878 0 Loop time of 4.57844 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 = -455.018409402 -455.018779674 -455.018779674 Force two-norm initial, final = 0.438125 5.91965e-05 Force max component initial, final = 0.415429 5.3816e-05 Final line search alpha, max atom move = 1 5.3816e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8604 | 3.8604 | 3.8604 | 0.0 | 84.32 Neigh | 0.25076 | 0.25076 | 0.25076 | 0.0 | 5.48 Comm | 0.068896 | 0.068896 | 0.068896 | 0.0 | 1.50 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.02 Other | | 0.3973 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24975 Ave neighs/atom = 215.302 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066267 -455.01962 -455.01962 -1.7670635 12.801128 -9.1430422 -8.9592762 -455.01962 0 1066300 -455.01963 -455.01963 -2.3905408 -1.2545444 2.6753289 -8.592407 -455.01963 0 1066400 -455.01963 -455.01963 0.90547266 0.073827211 0.73230197 1.9102888 -455.01963 0 1066500 -455.01963 -455.01963 -0.39939726 -0.20015672 -0.76183672 -0.23619834 -455.01963 0 1066600 -455.01963 -455.01963 -0.17307005 -0.49437119 -0.18393122 0.15909225 -455.01963 0 1066700 -455.01963 -455.01963 0.0063779037 0.010364205 0.00069590936 0.008073597 -455.01963 0 1066767 -455.01963 -455.01963 -0.00010150418 -8.0290496e-05 -0.00011481858 -0.00010940347 -455.01963 0 Loop time of 4.72228 on 1 procs for 500 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 = -455.019615192 -455.019631444 -455.019631444 Force two-norm initial, final = 0.0276459 2.22319e-07 Force max component initial, final = 0.0104995 9.41744e-08 Final line search alpha, max atom move = 1 9.41744e-08 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0965 | 4.0965 | 4.0965 | 0.0 | 86.75 Neigh | 0.027093 | 0.027093 | 0.027093 | 0.0 | 0.57 Comm | 0.1861 | 0.1861 | 0.1861 | 0.0 | 3.94 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.02 Other | | 0.4114 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24983 ave 24983 max 24983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24983 Ave neighs/atom = 215.371 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066767 -455.04905 -455.04905 -64.15149 145.56322 -4.1900406 -333.82765 -455.04905 0 1066800 -455.04927 -455.04927 5.1963904 12.091108 1.837988 1.6600751 -455.04927 0 1066900 -455.04929 -455.04929 -2.1863088 -3.9528086 -1.423633 -1.182485 -455.04929 0 1067000 -455.04929 -455.04929 -0.4901183 -0.64982011 -0.021336022 -0.79919878 -455.04929 0 1067100 -455.04929 -455.04929 -0.23398776 -0.59135205 0.029162341 -0.13977357 -455.04929 0 1067200 -455.04929 -455.04929 -0.012664748 -0.018838438 0.087312576 -0.10646838 -455.04929 0 1067300 -455.04929 -455.04929 0.0053382685 0.013827379 0.0013596394 0.00082778693 -455.04929 0 1067400 -455.04929 -455.04929 0.00029879825 4.3149584e-05 0.00087964768 -2.6402519e-05 -455.04929 0 1067500 -455.04929 -455.04929 1.6022552e-06 -1.7513643e-08 3.2564464e-06 1.5678329e-06 -455.04929 0 1067600 -455.04929 -455.04929 2.0961941e-08 1.8437521e-08 1.5129388e-08 2.9318913e-08 -455.04929 0 1067644 -455.04929 -455.04929 6.777913e-10 6.9342473e-09 -1.6174125e-09 -3.283461e-09 -455.04929 0 Loop time of 8.33218 on 1 procs for 877 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.049051778 -455.049290765 -455.049290765 Force two-norm initial, final = 0.31151 7.71167e-12 Force max component initial, final = 0.273805 5.68694e-12 Final line search alpha, max atom move = 1 5.68694e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6247 | 6.6247 | 6.6247 | 0.0 | 79.51 Neigh | 0.11969 | 0.11969 | 0.11969 | 0.0 | 1.44 Comm | 0.46005 | 0.46005 | 0.46005 | 0.0 | 5.52 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.00 Modify | 0.034365 | 0.034365 | 0.034365 | 0.0 | 0.41 Other | | 1.093 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067644 -455.10637 -455.10637 -124.25424 272.35395 1.9395311 -647.05621 -455.10637 0 1067700 -455.1072 -455.1072 1.2068625 22.025776 5.8535097 -24.258698 -455.1072 0 1067800 -455.10723 -455.10723 -0.52331006 -0.51339598 -0.47186095 -0.58467325 -455.10723 0 1067900 -455.10723 -455.10723 -0.8268022 -0.81287332 -1.2527504 -0.41478284 -455.10723 0 1068000 -455.10724 -455.10724 -0.24916595 -1.8044631 2.1871132 -1.130148 -455.10724 0 1068100 -455.10724 -455.10724 0.021619251 -0.54001806 0.086713849 0.51816197 -455.10724 0 1068200 -455.10724 -455.10724 0.0011443613 -0.0046406967 0.0028908658 0.005182915 -455.10724 0 1068300 -455.10724 -455.10724 0.00039506028 0.00056859427 0.00012755899 0.00048902759 -455.10724 0 1068400 -455.10724 -455.10724 -3.7375143e-06 -7.6610773e-06 -5.1636557e-06 1.6121902e-06 -455.10724 0 1068500 -455.10724 -455.10724 2.1088277e-10 -2.3782264e-09 -3.3746059e-09 6.3854806e-09 -455.10724 0 1068600 -455.10724 -455.10724 8.3178151e-10 -1.9622519e-09 3.2914462e-11 4.424682e-09 -455.10724 0 1068681 -455.10724 -455.10724 -6.7709271e-10 -2.7613879e-10 -4.3178231e-10 -1.323357e-09 -455.10724 0 Loop time of 9.996 on 1 procs for 1037 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.106370232 -455.107235187 -455.107235187 Force two-norm initial, final = 0.59961 2.9697e-12 Force max component initial, final = 0.530687 1.08541e-12 Final line search alpha, max atom move = 1 1.08541e-12 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3622 | 8.3622 | 8.3622 | 0.0 | 83.66 Neigh | 0.34262 | 0.34262 | 0.34262 | 0.0 | 3.43 Comm | 0.21802 | 0.21802 | 0.21802 | 0.0 | 2.18 Output | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.00 Modify | 0.038765 | 0.038765 | 0.038765 | 0.0 | 0.39 Other | | 1.034 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068681 -455.1911 -455.1911 -308.59624 280.67264 5.9649602 -1212.4263 -455.1911 0 1068700 -455.193 -455.193 -105.35728 -100.61248 -186.03341 -29.425954 -455.193 0 1068800 -455.19356 -455.19356 -8.997892 -7.0005254 -29.658465 9.6653148 -455.19356 0 1068900 -455.19358 -455.19358 -1.6981058 -1.2939429 -0.95147777 -2.8488968 -455.19358 0 1069000 -455.19358 -455.19358 -0.17139187 -0.37060551 0.67394456 -0.81751465 -455.19358 0 1069100 -455.19359 -455.19359 0.034911386 -0.069918549 0.27715558 -0.10250288 -455.19359 0 1069200 -455.19359 -455.19359 -0.00085229709 0.00080807383 -0.0055851313 0.0022201662 -455.19359 0 1069300 -455.19359 -455.19359 -0.001822716 -0.0014097471 -0.0033395733 -0.00071882766 -455.19359 0 1069400 -455.19359 -455.19359 2.6993309e-05 0.00011462854 -0.00011515747 8.1508862e-05 -455.19359 0 1069417 -455.19359 -455.19359 -0.00010121632 -2.8854319e-06 -5.3913148e-05 -0.00024685039 -455.19359 0 Loop time of 7.365 on 1 procs for 736 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.191097292 -455.193585334 -455.193585334 Force two-norm initial, final = 1.05296 2.08345e-07 Force max component initial, final = 0.994279 2.02446e-07 Final line search alpha, max atom move = 1 2.02446e-07 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9337 | 5.9337 | 5.9337 | 0.0 | 80.57 Neigh | 0.49218 | 0.49218 | 0.49218 | 0.0 | 6.68 Comm | 0.16342 | 0.16342 | 0.16342 | 0.0 | 2.22 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0014501 | 0.0014501 | 0.0014501 | 0.0 | 0.02 Other | | 0.774 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069417 -455.30447 -455.30447 -304.94807 384.63757 18.191556 -1317.6733 -455.30447 0 1069500 -455.30806 -455.30806 55.787806 -2.4259419 80.79346 88.995901 -455.30806 0 1069600 -455.30819 -455.30819 -12.047191 -20.193729 -10.275617 -5.6722273 -455.30819 0 1069700 -455.30819 -455.30819 0.88096498 1.196027 4.3082073 -2.8613393 -455.30819 0 1069800 -455.3082 -455.3082 1.5010611 3.6269567 -0.029189217 0.9054159 -455.3082 0 1069900 -455.3082 -455.3082 0.077471434 0.59004933 -0.25358385 -0.10405118 -455.3082 0 1070000 -455.3082 -455.3082 0.062802046 0.22685428 0.0018193482 -0.040267487 -455.3082 0 1070100 -455.3082 -455.3082 -0.048496739 -0.010513195 -0.24567631 0.11069929 -455.3082 0 1070200 -455.3082 -455.3082 -0.001064044 0.011958885 -0.010953488 -0.0041975285 -455.3082 0 1070300 -455.3082 -455.3082 -2.3879879e-06 -1.234601e-05 -1.933242e-05 2.4514467e-05 -455.3082 0 1070400 -455.3082 -455.3082 -6.4255736e-08 2.0605779e-07 -1.4785701e-07 -2.50968e-07 -455.3082 0 1070431 -455.3082 -455.3082 7.0300091e-07 6.6189479e-07 6.8572138e-07 7.6138655e-07 -455.3082 0 Loop time of 9.92667 on 1 procs for 1014 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.304467646 -455.308195706 -455.308195706 Force two-norm initial, final = 1.17061 1.00596e-09 Force max component initial, final = 1.08033 6.24291e-10 Final line search alpha, max atom move = 1 6.24291e-10 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2833 | 8.2833 | 8.2833 | 0.0 | 83.44 Neigh | 0.4566 | 0.4566 | 0.4566 | 0.0 | 4.60 Comm | 0.33201 | 0.33201 | 0.33201 | 0.0 | 3.34 Output | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.00 Modify | 0.055129 | 0.055129 | 0.055129 | 0.0 | 0.56 Other | | 0.7992 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24986 ave 24986 max 24986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24986 Ave neighs/atom = 215.397 Neighbor list builds = 83 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070431 -455.44511 -455.44511 -457.40431 315.86301 -77.249725 -1610.8262 -455.44511 0 1070500 -455.45023 -455.45023 21.575264 -29.368821 56.494013 37.600599 -455.45023 0 1070600 -455.4503 -455.4503 3.4756376 2.9301424 -0.85932794 8.3560982 -455.4503 0 1070700 -455.4503 -455.4503 0.16463841 -0.34260309 -0.20732082 1.0438391 -455.4503 0 1070800 -455.4503 -455.4503 0.003163337 0.0077528113 0.016088384 -0.014351185 -455.4503 0 1070900 -455.4503 -455.4503 -0.00098811438 4.5740816e-05 -0.00034269288 -0.0026673911 -455.4503 0 1071000 -455.4503 -455.4503 -4.3720995e-08 1.2993121e-06 -1.9723725e-06 5.4189742e-07 -455.4503 0 1071091 -455.4503 -455.4503 -2.0328528e-08 -3.1421363e-09 -2.6362819e-08 -3.1480628e-08 -455.4503 0 Loop time of 6.55138 on 1 procs for 660 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.445110084 -455.45029861 -455.45029861 Force two-norm initial, final = 1.40426 3.82466e-11 Force max component initial, final = 1.3203 2.58037e-11 Final line search alpha, max atom move = 1 2.58037e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5454 | 5.5454 | 5.5454 | 0.0 | 84.65 Neigh | 0.26317 | 0.26317 | 0.26317 | 0.0 | 4.02 Comm | 0.19833 | 0.19833 | 0.19833 | 0.0 | 3.03 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0013185 | 0.0013185 | 0.0013185 | 0.0 | 0.02 Other | | 0.5429 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071091 -455.60987 -455.60987 -444.24193 420.97587 38.300458 -1792.0021 -455.60987 0 1071100 -455.61446 -455.61446 -678.82827 -304.73452 -870.01976 -861.73052 -455.61446 0 1071200 -455.61637 -455.61637 48.581241 58.121648 138.0907 -50.468626 -455.61637 0 1071300 -455.61642 -455.61642 -0.90930667 -0.9006255 -1.9848841 0.15758954 -455.61642 0 1071400 -455.61642 -455.61642 -0.59685322 -0.49006988 -1.7581697 0.45767991 -455.61642 0 1071500 -455.61642 -455.61642 0.60409813 0.92768886 0.55465536 0.32995016 -455.61642 0 1071600 -455.61642 -455.61642 -0.0065760668 -0.0086884391 -0.0098235613 -0.0012162 -455.61642 0 1071700 -455.61642 -455.61642 -0.00013077154 -0.00060109897 0.00073420119 -0.00052541684 -455.61642 0 1071800 -455.61642 -455.61642 -1.3619394e-07 9.543339e-06 -6.9953967e-06 -2.956524e-06 -455.61642 0 1071900 -455.61642 -455.61642 -3.9629604e-08 8.6019213e-08 -3.6140423e-08 -1.687676e-07 -455.61642 0 1071914 -455.61642 -455.61642 -7.1513594e-09 -1.3103445e-08 -7.9164962e-09 -4.341371e-10 -455.61642 0 Loop time of 8.29458 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 = -455.609866424 -455.616417573 -455.616417573 Force two-norm initial, final = 1.57307 2.66224e-11 Force max component initial, final = 1.46832 1.07316e-11 Final line search alpha, max atom move = 1 1.07316e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4248 | 6.4248 | 6.4248 | 0.0 | 77.46 Neigh | 0.59816 | 0.59816 | 0.59816 | 0.0 | 7.21 Comm | 0.33599 | 0.33599 | 0.33599 | 0.0 | 4.05 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.00 Modify | 0.038298 | 0.038298 | 0.038298 | 0.0 | 0.46 Other | | 0.897 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 106 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071914 -455.79191 -455.79191 -444.99452 451.83209 70.347947 -1857.1636 -455.79191 0 1072000 -455.79921 -455.79921 -8.7129931 -80.931356 27.219568 27.572809 -455.79921 0 1072100 -455.79944 -455.79944 -0.18120819 4.7030025 0.65635727 -5.9029844 -455.79944 0 1072200 -455.79944 -455.79944 -3.1858175 -5.8319563 -0.43876569 -3.2867304 -455.79944 0 1072300 -455.79944 -455.79944 -0.55210772 -0.083721239 -0.86393021 -0.70867172 -455.79944 0 1072400 -455.79944 -455.79944 0.088005841 0.070395557 0.15279055 0.040831416 -455.79944 0 1072421 -455.79944 -455.79944 0.052370427 0.05849729 0.019459688 0.079154303 -455.79944 0 Loop time of 5.35047 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 = -455.791909815 -455.799441151 -455.799441151 Force two-norm initial, final = 1.63934 0.000113494 Force max component initial, final = 1.52123 6.48444e-05 Final line search alpha, max atom move = 1 6.48444e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0387 | 4.0387 | 4.0387 | 0.0 | 75.48 Neigh | 0.46846 | 0.46846 | 0.46846 | 0.0 | 8.76 Comm | 0.27462 | 0.27462 | 0.27462 | 0.0 | 5.13 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.021466 | 0.021466 | 0.021466 | 0.0 | 0.40 Other | | 0.547 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 108 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072421 -455.98368 -455.98368 -460.58156 571.58618 -38.594882 -1914.736 -455.98368 0 1072500 -455.99165 -455.99165 82.002365 56.538201 144.63068 44.838214 -455.99165 0 1072600 -455.99195 -455.99195 3.3410702 7.423788 0.60089541 1.9985272 -455.99195 0 1072700 -455.99195 -455.99195 1.6459147 1.5976633 1.3241174 2.0159634 -455.99195 0 1072800 -455.99195 -455.99195 -0.21677175 -0.47961588 0.27481194 -0.44551131 -455.99195 0 1072900 -455.99195 -455.99195 0.36246581 0.43667627 0.40581705 0.2449041 -455.99195 0 1073000 -455.99195 -455.99195 -0.036148581 -0.10729796 0.096198605 -0.097346389 -455.99195 0 1073100 -455.99195 -455.99195 0.30671857 0.31619615 0.50825345 0.095706113 -455.99195 0 1073200 -455.99195 -455.99195 0.00090328425 0.0022045174 0.0024623396 -0.0019570042 -455.99195 0 1073300 -455.99195 -455.99195 0.00018617678 0.00019375486 0.00017059396 0.00019418153 -455.99195 0 1073400 -455.99195 -455.99195 -9.0321967e-07 1.0354325e-06 -2.2231116e-06 -1.5219799e-06 -455.99195 0 1073500 -455.99195 -455.99195 8.8058504e-09 2.4953289e-08 1.90928e-08 -1.7628538e-08 -455.99195 0 1073537 -455.99195 -455.99195 9.4726975e-09 4.5167541e-08 6.2836904e-09 -2.3033139e-08 -455.99195 0 Loop time of 11.0713 on 1 procs for 1116 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 = -455.983677738 -455.991950961 -455.991950961 Force two-norm initial, final = 1.71216 4.20547e-11 Force max component initial, final = 1.56789 3.69643e-11 Final line search alpha, max atom move = 1 3.69643e-11 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9068 | 8.9068 | 8.9068 | 0.0 | 80.45 Neigh | 0.55962 | 0.55962 | 0.55962 | 0.0 | 5.05 Comm | 0.5431 | 0.5431 | 0.5431 | 0.0 | 4.91 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.00 Modify | 0.018511 | 0.018511 | 0.018511 | 0.0 | 0.17 Other | | 1.043 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 104 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073537 -456.17559 -456.17559 -391.57725 517.45819 169.30954 -1861.4995 -456.17559 0 1073600 -456.18327 -456.18327 25.168888 65.520877 -48.647187 58.632973 -456.18327 0 1073700 -456.18362 -456.18362 -2.1192896 2.898918 -4.6952008 -4.561586 -456.18362 0 1073800 -456.18363 -456.18363 -0.021515571 0.33645618 2.0941998 -2.4952027 -456.18363 0 1073900 -456.18363 -456.18363 0.0097647562 -0.20059301 -0.18810563 0.41799291 -456.18363 0 1074000 -456.18363 -456.18363 -0.031449264 -0.026680637 -0.017217001 -0.050450152 -456.18363 0 1074100 -456.18363 -456.18363 0.0040596556 0.0056230629 0.0056869722 0.00086893152 -456.18363 0 1074200 -456.18363 -456.18363 -1.9720464e-05 -2.173359e-05 1.4237614e-06 -3.8851564e-05 -456.18363 0 1074242 -456.18363 -456.18363 1.6241654e-09 6.855888e-08 -2.6796637e-08 -3.6889746e-08 -456.18363 0 Loop time of 7.11973 on 1 procs for 705 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.175586897 -456.183627959 -456.183627959 Force two-norm initial, final = 1.66295 5.46073e-09 Force max component initial, final = 1.5238 1.55796e-09 Final line search alpha, max atom move = 1 1.55796e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.864 | 5.864 | 5.864 | 0.0 | 82.36 Neigh | 0.49164 | 0.49164 | 0.49164 | 0.0 | 6.91 Comm | 0.20222 | 0.20222 | 0.20222 | 0.0 | 2.84 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0014184 | 0.0014184 | 0.0014184 | 0.0 | 0.02 Other | | 0.5602 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25064 ave 25064 max 25064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25064 Ave neighs/atom = 216.069 Neighbor list builds = 92 Dangerous builds = 49 Displacing atoms ... WARNING: Using '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) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074242 -456.3562 -456.3562 -363.36654 405.05562 232.9352 -1728.0904 -456.3562 0 1074300 -456.36313 -456.36313 -40.544821 -39.203903 -51.373177 -31.057384 -456.36313 0 1074400 -456.36333 -456.36333 1.2118641 0.4304884 -3.8128151 7.0179191 -456.36333 0 1074500 -456.36333 -456.36333 3.9429871 1.2969362 -0.019114473 10.55114 -456.36333 0 1074600 -456.36333 -456.36333 -0.79257467 -1.1406001 -0.45746432 -0.7796596 -456.36333 0 1074678 -456.36333 -456.36333 -0.044559067 -0.1100466 0.05533378 -0.078964385 -456.36333 0 Loop time of 4.49943 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 = -456.356203162 -456.363328577 -456.363328577 Force two-norm initial, final = 1.53696 0.000123468 Force max component initial, final = 1.41421 9.0018e-05 Final line search alpha, max atom move = 1 9.0018e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6262 | 3.6262 | 3.6262 | 0.0 | 80.59 Neigh | 0.30808 | 0.30808 | 0.30808 | 0.0 | 6.85 Comm | 0.17935 | 0.17935 | 0.17935 | 0.0 | 3.99 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.02 Other | | 0.3848 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 Neighbor list builds = 77 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074678 -456.51382 -456.51382 -312.7892 246.61279 306.52077 -1491.5011 -456.51382 0 1074700 -456.51853 -456.51853 92.086772 161.50441 73.999673 40.756235 -456.51853 0 1074800 -456.51924 -456.51924 31.554443 31.879695 48.128195 14.65544 -456.51924 0 1074900 -456.51927 -456.51927 -0.15216699 0.37538079 1.299149 -2.1310308 -456.51927 0 1075000 -456.51927 -456.51927 -0.57191527 -0.09779757 -1.5250457 -0.092902503 -456.51927 0 1075100 -456.51927 -456.51927 0.20588423 0.33902245 0.18769743 0.090932803 -456.51927 0 1075200 -456.51927 -456.51927 0.2049222 0.26371741 0.18410228 0.16694691 -456.51927 0 1075300 -456.51927 -456.51927 0.096256756 0.10796952 0.09729298 0.083507766 -456.51927 0 1075400 -456.51927 -456.51927 0.016496629 -0.08452465 0.084947196 0.049067341 -456.51927 0 1075462 -456.51927 -456.51927 0.0022651871 0.01451098 -0.01690972 0.0091943013 -456.51927 0 Loop time of 8.02062 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.513824807 -456.519269343 -456.519269343 Force two-norm initial, final = 1.32577 1.98405e-05 Force max component initial, final = 1.2203 1.38314e-05 Final line search alpha, max atom move = 1 1.38314e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1447 | 6.1447 | 6.1447 | 0.0 | 76.61 Neigh | 0.69238 | 0.69238 | 0.69238 | 0.0 | 8.63 Comm | 0.36783 | 0.36783 | 0.36783 | 0.0 | 4.59 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0015435 | 0.0015435 | 0.0015435 | 0.0 | 0.02 Other | | 0.8138 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 121 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075462 -456.63837 -456.63837 -150.86616 211.80286 413.60904 -1078.0104 -456.63837 0 1075500 -456.64151 -456.64151 -73.032627 -97.431963 -122.82773 1.161816 -456.64151 0 1075600 -456.64166 -456.64166 -0.35570157 2.3731876 -2.5823283 -0.85796403 -456.64166 0 1075700 -456.64166 -456.64166 0.66404131 0.32713083 1.7583657 -0.093372553 -456.64166 0 1075800 -456.64166 -456.64166 0.69528436 0.9655179 -0.15161627 1.2719514 -456.64166 0 1075900 -456.64166 -456.64166 0.11003608 0.1006648 0.16057764 0.068865794 -456.64166 0 1076000 -456.64166 -456.64166 -0.00047601914 0.0014108446 3.5173222e-05 -0.0028740753 -456.64166 0 1076100 -456.64166 -456.64166 -0.00014895217 -0.0001251347 -0.00031439085 -7.3309546e-06 -456.64166 0 1076200 -456.64166 -456.64166 -6.4416077e-05 -5.9516267e-05 -6.5634999e-05 -6.8096966e-05 -456.64166 0 1076300 -456.64166 -456.64166 -7.7896596e-08 -2.6482161e-08 -1.2908554e-07 -7.8122082e-08 -456.64166 0 1076302 -456.64166 -456.64166 -7.29657e-09 -1.3496514e-08 -2.1121819e-09 -6.2810144e-09 -456.64166 0 Loop time of 8.24014 on 1 procs for 840 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.638365242 -456.64166447 -456.64166447 Force two-norm initial, final = 1.01012 1.97726e-11 Force max component initial, final = 0.881813 1.10374e-11 Final line search alpha, max atom move = 1 1.10374e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2092 | 7.2092 | 7.2092 | 0.0 | 87.49 Neigh | 0.24105 | 0.24105 | 0.24105 | 0.0 | 2.93 Comm | 0.2277 | 0.2277 | 0.2277 | 0.0 | 2.76 Output | 0.020808 | 0.020808 | 0.020808 | 0.0 | 0.25 Modify | 0.0016601 | 0.0016601 | 0.0016601 | 0.0 | 0.02 Other | | 0.5397 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076302 -456.72223 -456.72223 -72.268398 -15.667519 484.55421 -685.69189 -456.72223 0 1076400 -456.72368 -456.72368 14.399545 36.19765 -16.654329 23.655313 -456.72368 0 1076500 -456.72371 -456.72371 -2.3401145 2.0745972 -3.5744665 -5.5204743 -456.72371 0 1076600 -456.72371 -456.72371 0.51451152 0.2657698 1.7361959 -0.4584311 -456.72371 0 1076700 -456.72371 -456.72371 -0.001832975 -0.021030017 0.016201745 -0.00067065261 -456.72371 0 1076728 -456.72371 -456.72371 -0.0009237405 -0.001485655 -0.0014507889 0.00016522244 -456.72371 0 Loop time of 4.48029 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 = -456.722232177 -456.723712934 -456.723712934 Force two-norm initial, final = 0.717012 2.50251e-06 Force max component initial, final = 0.56082 1.215e-06 Final line search alpha, max atom move = 1 1.215e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.64 | 3.64 | 3.64 | 0.0 | 81.25 Neigh | 0.39364 | 0.39364 | 0.39364 | 0.0 | 8.79 Comm | 0.15892 | 0.15892 | 0.15892 | 0.0 | 3.55 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.021289 | 0.021289 | 0.021289 | 0.0 | 0.48 Other | | 0.2663 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 80 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076728 -456.76026 -456.76026 -13.67688 -293.30121 523.12834 -270.85778 -456.76026 0 1076800 -456.76061 -456.76061 -5.4899803 -15.108236 -13.478381 12.116675 -456.76061 0 1076900 -456.76062 -456.76062 -0.62310727 -0.974993 0.093621427 -0.98795024 -456.76062 0 1077000 -456.76062 -456.76062 -0.45685973 -0.18059025 -0.66681245 -0.52317648 -456.76062 0 1077100 -456.76062 -456.76062 -0.0094658742 0.029719986 0.079299534 -0.13741714 -456.76062 0 1077200 -456.76062 -456.76062 0.090353864 0.038868638 0.14521193 0.086981029 -456.76062 0 1077300 -456.76062 -456.76062 0.00018754749 -0.00083632232 -0.00093608827 0.0023350531 -456.76062 0 1077400 -456.76062 -456.76062 -0.0020175608 -0.0016109887 -0.0014104103 -0.0030312834 -456.76062 0 1077500 -456.76062 -456.76062 -1.1154069e-08 -3.2954241e-09 -3.5282268e-08 5.1154862e-09 -456.76062 0 1077600 -456.76062 -456.76062 1.8740047e-08 3.0881711e-08 3.2714536e-08 -7.3761047e-09 -456.76062 0 1077655 -456.76062 -456.76062 -3.8371141e-09 -1.0677898e-09 9.0255895e-10 -1.1346111e-08 -456.76062 0 Loop time of 8.96009 on 1 procs for 927 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 = -456.760264999 -456.760616327 -456.760616327 Force two-norm initial, final = 0.546896 1.11636e-11 Force max component initial, final = 0.427826 9.27974e-12 Final line search alpha, max atom move = 1 9.27974e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5155 | 7.5155 | 7.5155 | 0.0 | 83.88 Neigh | 0.19179 | 0.19179 | 0.19179 | 0.0 | 2.14 Comm | 0.2594 | 0.2594 | 0.2594 | 0.0 | 2.90 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.00 Modify | 0.0018818 | 0.0018818 | 0.0018818 | 0.0 | 0.02 Other | | 0.9912 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077655 -456.75394 -456.75394 -20.08234 -510.91725 395.08609 55.584137 -456.75394 0 1077700 -456.75403 -456.75403 3.3060699 5.1634879 2.2495177 2.505204 -456.75403 0 1077800 -456.75403 -456.75403 -0.7274929 -1.3138905 -0.34353694 -0.52505127 -456.75403 0 1077900 -456.75403 -456.75403 -0.26100402 -0.54357852 0.49226885 -0.7317024 -456.75403 0 1078000 -456.75403 -456.75403 0.16228461 0.11391579 0.40933362 -0.03639557 -456.75403 0 1078100 -456.75403 -456.75403 -0.035289487 -0.052125244 0.0079108599 -0.061654076 -456.75403 0 1078200 -456.75403 -456.75403 -0.012834121 -0.023892038 -0.01631752 0.0017071965 -456.75403 0 1078295 -456.75403 -456.75403 0.014170129 0.0037918691 0.0093774314 0.029341088 -456.75403 0 Loop time of 6.11131 on 1 procs for 640 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 = -456.753936607 -456.754029335 -456.754029335 Force two-norm initial, final = 0.531005 2.71305e-05 Force max component initial, final = 0.417835 2.39948e-05 Final line search alpha, max atom move = 1 2.39948e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4115 | 5.4115 | 5.4115 | 0.0 | 88.55 Neigh | 0.06727 | 0.06727 | 0.06727 | 0.0 | 1.10 Comm | 0.14083 | 0.14083 | 0.14083 | 0.0 | 2.30 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0012829 | 0.0012829 | 0.0012829 | 0.0 | 0.02 Other | | 0.4902 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078295 -456.71268 -456.71268 47.748394 -793.72653 533.31816 403.65356 -456.71268 0 1078300 -456.71311 -456.71311 60.593657 -14.024942 117.37186 78.434049 -456.71311 0 1078400 -456.71326 -456.71326 0.0043542593 1.5398274 4.6339444 -6.160709 -456.71326 0 1078500 -456.71326 -456.71326 -0.88135112 -0.027227891 -1.050008 -1.5668175 -456.71326 0 1078600 -456.71326 -456.71326 -0.10455398 -0.2158673 0.59783025 -0.69562489 -456.71326 0 1078700 -456.71326 -456.71326 0.021986653 0.018422551 0.025490914 0.022046495 -456.71326 0 1078800 -456.71326 -456.71326 6.4817727e-05 0.00029814961 0.00026808453 -0.00037178096 -456.71326 0 1078900 -456.71326 -456.71326 3.0130782e-07 7.4907792e-06 -6.5911244e-07 -5.9277433e-06 -456.71326 0 1079000 -456.71326 -456.71326 -1.7878974e-08 -2.6342234e-08 -1.9462279e-08 -7.8324102e-09 -456.71326 0 1079079 -456.71326 -456.71326 1.0852318e-08 2.2022027e-08 -1.1795795e-09 1.1714506e-08 -456.71326 0 Loop time of 7.67826 on 1 procs for 784 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.712677027 -456.713262748 -456.713262748 Force two-norm initial, final = 0.856874 2.10333e-11 Force max component initial, final = 0.649113 1.80161e-11 Final line search alpha, max atom move = 1 1.80161e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6213 | 6.6213 | 6.6213 | 0.0 | 86.23 Neigh | 0.26701 | 0.26701 | 0.26701 | 0.0 | 3.48 Comm | 0.30595 | 0.30595 | 0.30595 | 0.0 | 3.98 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.001529 | 0.001529 | 0.001529 | 0.0 | 0.02 Other | | 0.4822 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079079 -456.64483 -456.64483 71.944432 -895.83219 512.34427 599.32122 -456.64483 0 1079100 -456.64592 -456.64592 -38.906276 -72.282573 -1.8415157 -42.594741 -456.64592 0 1079200 -456.64601 -456.64601 13.038575 24.342932 -4.606453 19.379247 -456.64601 0 1079300 -456.64602 -456.64602 -0.98362625 -1.3484006 1.2053722 -2.8078504 -456.64602 0 1079400 -456.64602 -456.64602 -1.1919279 -0.39743591 -1.5901764 -1.5881714 -456.64602 0 1079500 -456.64602 -456.64602 -0.003633204 -0.011537355 0.021716802 -0.021079059 -456.64602 0 1079600 -456.64602 -456.64602 0.0043878207 0.014959767 -0.017824974 0.016028669 -456.64602 0 1079700 -456.64602 -456.64602 0.00082441525 0.0002397419 0.0019574003 0.00027610354 -456.64602 0 1079743 -456.64602 -456.64602 -2.3639166e-05 -0.00013653443 -1.4908617e-06 6.7107789e-05 -456.64602 0 Loop time of 6.66522 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 = -456.644825412 -456.646017101 -456.646017101 Force two-norm initial, final = 0.993567 1.26185e-07 Force max component initial, final = 0.732637 1.11706e-07 Final line search alpha, max atom move = 1 1.11706e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3779 | 5.3779 | 5.3779 | 0.0 | 80.69 Neigh | 0.39591 | 0.39591 | 0.39591 | 0.0 | 5.94 Comm | 0.15849 | 0.15849 | 0.15849 | 0.0 | 2.38 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.021824 | 0.021824 | 0.021824 | 0.0 | 0.33 Other | | 0.7108 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079743 -456.5597 -456.5597 175.37035 -849.8753 536.12865 839.8577 -456.5597 0 1079800 -456.56149 -456.56149 -5.4004669 0.11073934 -10.726664 -5.5854761 -456.56149 0 1079900 -456.56153 -456.56153 -0.24764083 -9.4249528 -2.0477775 10.729808 -456.56153 0 1080000 -456.56153 -456.56153 0.89677662 4.0376408 -1.248184 -0.09912695 -456.56153 0 1080100 -456.56153 -456.56153 0.35657488 0.49397721 2.4464134 -1.8706659 -456.56153 0 1080200 -456.56153 -456.56153 -0.13180894 0.18869352 -0.095238374 -0.48888197 -456.56153 0 1080300 -456.56153 -456.56153 -0.012756559 -0.0141473 -0.02181925 -0.0023031277 -456.56153 0 1080317 -456.56153 -456.56153 -0.0015828464 -0.0011262957 0.0011469315 -0.0047691748 -456.56153 0 Loop time of 5.69862 on 1 procs for 574 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 = -456.559697069 -456.56153224 -456.56153224 Force two-norm initial, final = 1.09618 5.29201e-06 Force max component initial, final = 0.695083 3.90008e-06 Final line search alpha, max atom move = 1 3.90008e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8711 | 4.8711 | 4.8711 | 0.0 | 85.48 Neigh | 0.33361 | 0.33361 | 0.33361 | 0.0 | 5.85 Comm | 0.18858 | 0.18858 | 0.18858 | 0.0 | 3.31 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 0.02 Other | | 0.3039 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080317 -456.4687 -456.4687 192.50301 -804.0908 484.08687 897.51295 -456.4687 0 1080400 -456.47066 -456.47066 9.6063694 30.856302 -5.5106183 3.4734248 -456.47066 0 1080500 -456.47069 -456.47069 -2.7541786 -9.4520306 -2.9484228 4.1379176 -456.47069 0 1080600 -456.47069 -456.47069 0.30139714 -0.5341763 1.8950971 -0.45672937 -456.47069 0 1080700 -456.47069 -456.47069 0.0051938527 0.0079898806 -0.019066536 0.026658213 -456.47069 0 1080800 -456.47069 -456.47069 1.895448e-05 -0.00015336246 0.00019130271 1.8923186e-05 -456.47069 0 1080900 -456.47069 -456.47069 1.3889342e-06 1.9399102e-06 7.9572937e-07 1.4311629e-06 -456.47069 0 1080985 -456.47069 -456.47069 -1.7841347e-09 -1.2600007e-10 1.8714396e-09 -7.0978436e-09 -456.47069 0 Loop time of 6.74422 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 = -456.468698141 -456.470691894 -456.470691894 Force two-norm initial, final = 1.09041 3.81513e-11 Force max component initial, final = 0.734121 1.01945e-11 Final line search alpha, max atom move = 1 1.01945e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5156 | 5.5156 | 5.5156 | 0.0 | 81.78 Neigh | 0.4679 | 0.4679 | 0.4679 | 0.0 | 6.94 Comm | 0.19976 | 0.19976 | 0.19976 | 0.0 | 2.96 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.021776 | 0.021776 | 0.021776 | 0.0 | 0.32 Other | | 0.5389 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080985 -456.38199 -456.38199 249.56729 -547.4412 415.64112 880.50196 -456.38199 0 1081000 -456.38349 -456.38349 66.045464 69.527227 76.865428 51.743736 -456.38349 0 1081100 -456.3838 -456.3838 12.352537 2.3463937 13.42497 21.286247 -456.3838 0 1081200 -456.38381 -456.38381 -0.032234722 -1.9578723 0.47268353 1.3884846 -456.38381 0 1081300 -456.38381 -456.38381 -0.30048214 0.26966587 -0.29550561 -0.87560668 -456.38381 0 1081400 -456.38381 -456.38381 -0.11467132 -0.1642973 -0.1850965 0.0053798377 -456.38381 0 1081500 -456.38381 -456.38381 -0.00051679014 -0.00032865462 -0.0017676642 0.00054594841 -456.38381 0 1081508 -456.38381 -456.38381 -0.00011132174 5.5401328e-05 -0.00025478861 -0.00013457795 -456.38381 0 Loop time of 5.33792 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 = -456.381987402 -456.383806463 -456.383806463 Force two-norm initial, final = 0.944561 3.12257e-07 Force max component initial, final = 0.720291 2.08431e-07 Final line search alpha, max atom move = 1 2.08431e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1187 | 4.1187 | 4.1187 | 0.0 | 77.16 Neigh | 0.37342 | 0.37342 | 0.37342 | 0.0 | 7.00 Comm | 0.30225 | 0.30225 | 0.30225 | 0.0 | 5.66 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.02 Other | | 0.5422 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081508 -456.30728 -456.30728 162.67575 -593.07817 334.19601 746.90942 -456.30728 0 1081600 -456.30858 -456.30858 9.7742338 24.643247 18.123643 -13.444188 -456.30858 0 1081700 -456.30858 -456.30858 -0.83550845 1.1925795 -3.4966955 -0.2024094 -456.30858 0 1081800 -456.30858 -456.30858 -0.75319503 0.2397619 -0.76250125 -1.7368457 -456.30858 0 1081900 -456.30858 -456.30858 -0.28473814 -0.76477221 -0.2924155 0.2029733 -456.30858 0 1082000 -456.30858 -456.30858 -0.011093106 0.0014077908 -0.02221488 -0.012472227 -456.30858 0 1082100 -456.30858 -456.30858 -6.7531548e-05 0.00024950451 0.00023992204 -0.00069202119 -456.30858 0 1082200 -456.30858 -456.30858 -3.459159e-06 -3.9073541e-06 -6.633673e-07 -5.8067557e-06 -456.30858 0 1082300 -456.30858 -456.30858 -8.0084231e-09 -3.9964555e-09 -7.4271749e-09 -1.2601639e-08 -456.30858 0 1082400 -456.30858 -456.30858 5.9056553e-09 3.9126165e-09 1.578808e-08 -1.9837304e-09 -456.30858 0 1082415 -456.30858 -456.30858 7.2225803e-09 5.3258838e-09 4.0591619e-09 1.2282695e-08 -456.30858 0 Loop time of 8.82456 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.307280625 -456.308582303 -456.308582303 Force two-norm initial, final = 0.850815 1.24509e-11 Force max component initial, final = 0.611098 1.00485e-11 Final line search alpha, max atom move = 1 1.00485e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5682 | 7.5682 | 7.5682 | 0.0 | 85.76 Neigh | 0.25493 | 0.25493 | 0.25493 | 0.0 | 2.89 Comm | 0.28394 | 0.28394 | 0.28394 | 0.0 | 3.22 Output | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.00 Modify | 0.0018265 | 0.0018265 | 0.0018265 | 0.0 | 0.02 Other | | 0.7153 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082415 -456.24928 -456.24928 65.231086 -528.9139 167.15012 557.45704 -456.24928 0 1082500 -456.24999 -456.24999 -13.192378 3.8513149 -26.06432 -17.36413 -456.24999 0 1082600 -456.25 -456.25 1.7181272 1.2559201 2.3034987 1.5949628 -456.25 0 1082700 -456.25 -456.25 -0.057096588 0.017661851 0.29290915 -0.48186077 -456.25 0 1082800 -456.25 -456.25 -0.076820078 -0.070274646 -0.15188218 -0.0083034113 -456.25 0 1082900 -456.25 -456.25 -0.0063024109 -0.0056311581 -0.0082540552 -0.0050220195 -456.25 0 1083000 -456.25 -456.25 -0.0019012983 -0.0051203885 -0.00224077 0.0016572636 -456.25 0 1083100 -456.25 -456.25 -7.484495e-06 -6.9704982e-05 -4.8268917e-05 9.5520413e-05 -456.25 0 1083200 -456.25 -456.25 1.384793e-08 1.8189415e-08 8.8032543e-09 1.4551119e-08 -456.25 0 1083300 -456.25 -456.25 2.288876e-08 -4.1370807e-08 1.0085807e-07 9.1790208e-09 -456.25 0 1083302 -456.25 -456.25 -2.2666236e-08 -8.2779739e-09 -5.6843104e-08 -2.8776304e-09 -456.25 0 Loop time of 8.50181 on 1 procs for 887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.249278962 -456.249996379 -456.249996379 Force two-norm initial, final = 0.660175 5.17537e-11 Force max component initial, final = 0.45614 4.65108e-11 Final line search alpha, max atom move = 1 4.65108e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5644 | 7.5644 | 7.5644 | 0.0 | 88.97 Neigh | 0.11186 | 0.11186 | 0.11186 | 0.0 | 1.32 Comm | 0.18743 | 0.18743 | 0.18743 | 0.0 | 2.20 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.0017433 | 0.0017433 | 0.0017433 | 0.0 | 0.02 Other | | 0.636 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083302 -456.21223 -456.21223 -11.117879 -276.4312 140.65037 102.42719 -456.21223 0 1083400 -456.21247 -456.21247 -1.1413475 3.3688629 -0.79129385 -6.0016115 -456.21247 0 1083500 -456.21249 -456.21249 1.9421981 4.2865511 6.1339414 -4.593898 -456.21249 0 1083600 -456.21249 -456.21249 -0.30601705 -0.69028601 1.1775335 -1.4052986 -456.21249 0 1083700 -456.21249 -456.21249 -0.041711237 -0.055024906 -0.046320049 -0.023788756 -456.21249 0 1083800 -456.21249 -456.21249 0.00064934343 0.00080044977 0.00093579195 0.00021178857 -456.21249 0 1083900 -456.21249 -456.21249 -1.3289726e-05 -0.00010372879 -6.9997286e-05 0.0001338569 -456.21249 0 1084000 -456.21249 -456.21249 -4.1319065e-06 5.8158428e-06 -7.2403049e-06 -1.0971258e-05 -456.21249 0 1084057 -456.21249 -456.21249 -6.5190172e-08 -2.227033e-08 -1.1747558e-07 -5.5824603e-08 -456.21249 0 Loop time of 7.50531 on 1 procs for 755 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.212226394 -456.212486972 -456.212486972 Force two-norm initial, final = 0.28239 1.41861e-10 Force max component initial, final = 0.226201 9.61227e-11 Final line search alpha, max atom move = 1 9.61227e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8739 | 5.8739 | 5.8739 | 0.0 | 78.26 Neigh | 0.35904 | 0.35904 | 0.35904 | 0.0 | 4.78 Comm | 0.30189 | 0.30189 | 0.30189 | 0.0 | 4.02 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.0015101 | 0.0015101 | 0.0015101 | 0.0 | 0.02 Other | | 0.9687 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084057 -456.1972 -456.1972 37.637066 -74.948783 52.227006 135.63298 -456.1972 0 1084100 -456.19725 -456.19725 2.7665474 18.079278 -2.3817798 -7.3978559 -456.19725 0 1084200 -456.19725 -456.19725 -0.037833455 1.1827068 -0.97022302 -0.32598417 -456.19725 0 1084300 -456.19725 -456.19725 -0.013702206 -0.040311607 -0.036425504 0.035630493 -456.19725 0 1084400 -456.19725 -456.19725 0.00019735376 0.00030026221 0.00050106094 -0.00020926188 -456.19725 0 1084424 -456.19725 -456.19725 -5.0863237e-05 3.6895912e-05 2.3390612e-05 -0.00021287623 -456.19725 0 Loop time of 3.53357 on 1 procs for 367 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 = -456.197204011 -456.197249811 -456.197249811 Force two-norm initial, final = 0.138644 5.74984e-07 Force max component initial, final = 0.110987 1.74193e-07 Final line search alpha, max atom move = 1 1.74193e-07 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.148 | 3.148 | 3.148 | 0.0 | 89.09 Neigh | 0.10781 | 0.10781 | 0.10781 | 0.0 | 3.05 Comm | 0.10195 | 0.10195 | 0.10195 | 0.0 | 2.89 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.02 Other | | 0.1749 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084424 -456.20582 -456.20582 -233.60629 -47.8377 -125.44175 -527.53942 -456.20582 0 1084500 -456.20608 -456.20608 9.8119478 -1.1477698 11.956053 18.62756 -456.20608 0 1084600 -456.20609 -456.20609 0.81924593 -1.001588 3.2280602 0.23126557 -456.20609 0 1084700 -456.20609 -456.20609 0.081964622 -0.053805438 0.18468485 0.11501445 -456.20609 0 1084800 -456.20609 -456.20609 0.002169254 -0.010804783 -0.0054121347 0.02272468 -456.20609 0 1084900 -456.20609 -456.20609 1.6218961e-06 7.0810856e-05 -5.5029062e-05 -1.0916106e-05 -456.20609 0 1084929 -456.20609 -456.20609 -4.8072555e-07 -1.241503e-07 -4.9702405e-07 -8.2100229e-07 -456.20609 0 Loop time of 4.99571 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 = -456.205819662 -456.206088355 -456.206088355 Force two-norm initial, final = 0.449434 2.7943e-09 Force max component initial, final = 0.43169 6.71826e-10 Final line search alpha, max atom move = 1 6.71826e-10 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1128 | 4.1128 | 4.1128 | 0.0 | 82.33 Neigh | 0.23521 | 0.23521 | 0.23521 | 0.0 | 4.71 Comm | 0.10303 | 0.10303 | 0.10303 | 0.0 | 2.06 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.037751 | 0.037751 | 0.037751 | 0.0 | 0.76 Other | | 0.5067 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084929 -456.23913 -456.23913 -191.82029 144.70813 -217.48124 -502.68774 -456.23913 0 1085000 -456.23957 -456.23957 -6.4603753 -1.9985279 -11.620775 -5.7618232 -456.23957 0 1085100 -456.23958 -456.23958 -0.53752261 -2.093084 -2.5314725 3.0119887 -456.23958 0 1085200 -456.23958 -456.23958 -1.1462849 -4.517962 -0.49908104 1.5781883 -456.23958 0 1085300 -456.23958 -456.23958 0.98416303 0.8649852 0.86294441 1.2245595 -456.23958 0 1085400 -456.23958 -456.23958 0.31042245 0.61897453 -0.31123495 0.62352778 -456.23958 0 1085441 -456.23958 -456.23958 -0.013886269 -0.051162106 -0.0088438541 0.018347154 -456.23958 0 Loop time of 5.03678 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 = -456.239127041 -456.239582332 -456.239582332 Force two-norm initial, final = 0.475913 8.82378e-05 Force max component initial, final = 0.411297 4.18534e-05 Final line search alpha, max atom move = 1 4.18534e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9475 | 3.9475 | 3.9475 | 0.0 | 78.37 Neigh | 0.15608 | 0.15608 | 0.15608 | 0.0 | 3.10 Comm | 0.24568 | 0.24568 | 0.24568 | 0.0 | 4.88 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.02 Other | | 0.6863 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085441 -456.29543 -456.29543 -52.262109 544.9696 -164.32508 -537.43085 -456.29543 0 1085500 -456.29613 -456.29613 -40.896379 -79.285417 -11.346126 -32.057593 -456.29613 0 1085600 -456.29615 -456.29615 -0.38061311 -0.35910316 -0.25870336 -0.5240328 -456.29615 0 1085700 -456.29615 -456.29615 0.04502901 0.081297543 0.027126811 0.026662675 -456.29615 0 1085800 -456.29615 -456.29615 -4.9111515e-06 0.00024560557 0.00044294106 -0.00070328008 -456.29615 0 1085818 -456.29615 -456.29615 8.7323241e-07 -4.9621446e-07 -3.5389584e-06 6.6548701e-06 -456.29615 0 Loop time of 3.85792 on 1 procs for 377 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 = -456.29543255 -456.296153536 -456.296153536 Force two-norm initial, final = 0.657296 1.26203e-07 Force max component initial, final = 0.445841 2.30145e-08 Final line search alpha, max atom move = 1 2.30145e-08 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1108 | 3.1108 | 3.1108 | 0.0 | 80.63 Neigh | 0.29234 | 0.29234 | 0.29234 | 0.0 | 7.58 Comm | 0.13857 | 0.13857 | 0.13857 | 0.0 | 3.59 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.02 Other | | 0.3153 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085818 -456.36808 -456.36808 -147.64609 601.13077 -326.89111 -717.17792 -456.36808 0 1085900 -456.36935 -456.36935 -18.662059 -15.749691 -17.128087 -23.1084 -456.36935 0 1086000 -456.36937 -456.36937 0.42349415 0.41340096 0.88602544 -0.02894394 -456.36937 0 1086100 -456.36937 -456.36937 0.051276988 0.13938108 0.24380979 -0.22935991 -456.36937 0 1086164 -456.36937 -456.36937 -0.00095483616 0.00017198872 -0.0053907317 0.0023542345 -456.36937 0 Loop time of 3.46514 on 1 procs for 346 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 = -456.368077452 -456.369366054 -456.369366054 Force two-norm initial, final = 0.834696 6.84045e-06 Force max component initial, final = 0.586701 4.41012e-06 Final line search alpha, max atom move = 1 4.41012e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8814 | 2.8814 | 2.8814 | 0.0 | 83.16 Neigh | 0.17916 | 0.17916 | 0.17916 | 0.0 | 5.17 Comm | 0.11489 | 0.11489 | 0.11489 | 0.0 | 3.32 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.02 Other | | 0.2888 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25157 ave 25157 max 25157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25157 Ave neighs/atom = 216.871 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086164 -456.45329 -456.45329 -267.5108 612.94151 -385.78986 -1029.6841 -456.45329 0 1086200 -456.45523 -456.45523 27.078222 -51.786156 167.55199 -34.531164 -456.45523 0 1086300 -456.45536 -456.45536 -12.853835 -0.4495677 -18.098767 -20.01317 -456.45536 0 1086400 -456.45537 -456.45537 -1.807862 -4.3457134 -0.51128853 -0.5665842 -456.45537 0 1086500 -456.45537 -456.45537 -0.24391459 -1.3603467 -1.2155743 1.8441773 -456.45537 0 1086600 -456.45537 -456.45537 -0.19236778 -0.34677382 0.0059035551 -0.23623307 -456.45537 0 1086700 -456.45537 -456.45537 -0.016782559 -0.0083384029 -0.022442012 -0.019567261 -456.45537 0 1086800 -456.45537 -456.45537 -8.4340454e-06 0.00080102395 -0.00099359127 0.00016726518 -456.45537 0 1086900 -456.45537 -456.45537 -4.5036682e-07 -3.3881438e-07 -7.9275151e-05 7.8262865e-05 -456.45537 0 1087000 -456.45537 -456.45537 -9.0138997e-09 -5.92808e-09 -1.411235e-08 -7.0012695e-09 -456.45537 0 1087007 -456.45537 -456.45537 4.7208076e-09 3.3273403e-09 4.5275025e-09 6.3075799e-09 -456.45537 0 Loop time of 8.29205 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 = -456.453294952 -456.455368383 -456.455368383 Force two-norm initial, final = 1.05659 1.11434e-11 Force max component initial, final = 0.842271 5.16008e-12 Final line search alpha, max atom move = 1 5.16008e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6332 | 6.6332 | 6.6332 | 0.0 | 80.00 Neigh | 0.26975 | 0.26975 | 0.26975 | 0.0 | 3.25 Comm | 0.41654 | 0.41654 | 0.41654 | 0.0 | 5.02 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.018004 | 0.018004 | 0.018004 | 0.0 | 0.22 Other | | 0.9541 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087007 -456.54429 -456.54429 -277.5792 771.91536 -476.67673 -1127.9762 -456.54429 0 1087100 -456.54668 -456.54668 -9.3170203 -34.440879 27.502442 -21.012624 -456.54668 0 1087200 -456.54671 -456.54671 -3.1404104 -6.1267231 -1.7839572 -1.5105509 -456.54671 0 1087300 -456.54671 -456.54671 0.059996191 3.4095384 -2.7969846 -0.43256527 -456.54671 0 1087400 -456.54671 -456.54671 -0.055076301 -0.25545929 -0.066368063 0.15659845 -456.54671 0 1087500 -456.54671 -456.54671 0.0013803814 -0.0050735739 0.071730628 -0.062515909 -456.54671 0 1087600 -456.54671 -456.54671 -0.0020330018 -0.00099238243 -4.9650242e-05 -0.0050569728 -456.54671 0 1087700 -456.54671 -456.54671 -0.00033192315 -0.00036189682 -0.00036623284 -0.00026763979 -456.54671 0 1087749 -456.54671 -456.54671 -2.2083519e-05 3.908144e-05 3.6802756e-05 -0.00014213475 -456.54671 0 Loop time of 7.52206 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.544285424 -456.546709968 -456.546709968 Force two-norm initial, final = 1.20957 1.28595e-07 Force max component initial, final = 0.922521 1.16261e-07 Final line search alpha, max atom move = 1 1.16261e-07 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2275 | 6.2275 | 6.2275 | 0.0 | 82.79 Neigh | 0.45124 | 0.45124 | 0.45124 | 0.0 | 6.00 Comm | 0.31981 | 0.31981 | 0.31981 | 0.0 | 4.25 Output | 0.020688 | 0.020688 | 0.020688 | 0.0 | 0.28 Modify | 0.021897 | 0.021897 | 0.021897 | 0.0 | 0.29 Other | | 0.4809 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 Neighbor list builds = 101 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087749 -456.63183 -456.63183 -238.1053 741.38687 -553.73078 -901.972 -456.63183 0 1087800 -456.63368 -456.63368 -22.664771 -13.297428 40.723704 -95.420589 -456.63368 0 1087900 -456.63381 -456.63381 9.9238965 2.3786464 12.281563 15.11148 -456.63381 0 1088000 -456.63382 -456.63382 -2.7932503 1.0603893 -4.2013414 -5.2387988 -456.63382 0 1088100 -456.63382 -456.63382 -0.15638012 -0.52038779 -0.45443223 0.50567967 -456.63382 0 1088200 -456.63382 -456.63382 -0.036795942 -0.026167642 -0.23888656 0.15466638 -456.63382 0 1088300 -456.63382 -456.63382 0.060234737 0.11631461 0.063441899 0.00094770378 -456.63382 0 1088400 -456.63382 -456.63382 -0.0097391902 0.05932938 -0.0037655126 -0.084781438 -456.63382 0 1088500 -456.63382 -456.63382 -0.028729208 -0.016286992 -0.021327366 -0.048573267 -456.63382 0 1088600 -456.63382 -456.63382 -8.8567871e-08 -5.7752845e-08 -9.5481682e-08 -1.1246908e-07 -456.63382 0 1088700 -456.63382 -456.63382 -7.8953342e-08 -1.0200879e-07 -3.8782699e-08 -9.6068537e-08 -456.63382 0 1088750 -456.63382 -456.63382 2.2439019e-08 1.8548189e-08 4.7318093e-08 1.4507747e-09 -456.63382 0 Loop time of 10.0362 on 1 procs for 1001 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 = -456.631829421 -456.633819691 -456.633819691 Force two-norm initial, final = 1.08197 4.19783e-11 Force max component initial, final = 0.737557 3.86957e-11 Final line search alpha, max atom move = 1 3.86957e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1369 | 8.1369 | 8.1369 | 0.0 | 81.08 Neigh | 0.44175 | 0.44175 | 0.44175 | 0.0 | 4.40 Comm | 0.42799 | 0.42799 | 0.42799 | 0.0 | 4.26 Output | 0.016764 | 0.016764 | 0.016764 | 0.0 | 0.17 Modify | 0.0020323 | 0.0020323 | 0.0020323 | 0.0 | 0.02 Other | | 1.011 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 114 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088750 -456.70275 -456.70275 -139.99091 816.25772 -567.27107 -668.95936 -456.70275 0 1088800 -456.70401 -456.70401 -8.0525916 -28.305345 18.771204 -14.623633 -456.70401 0 1088900 -456.70403 -456.70403 -1.434975 0.51692971 0.14023408 -4.9620889 -456.70403 0 1089000 -456.70403 -456.70403 -1.0769597 0.77693614 -2.7204304 -1.2873848 -456.70403 0 1089100 -456.70403 -456.70403 0.53578461 0.31653761 0.80583199 0.48498423 -456.70403 0 1089200 -456.70403 -456.70403 -0.0025176261 0.021341355 0.023418161 -0.052312394 -456.70403 0 1089236 -456.70403 -456.70403 0.0021630435 0.0050518421 -0.0023850369 0.0038223253 -456.70403 0 Loop time of 4.85226 on 1 procs for 486 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 = -456.702748905 -456.704034925 -456.704034925 Force two-norm initial, final = 0.996983 2.96774e-05 Force max component initial, final = 0.667371 6.48212e-06 Final line search alpha, max atom move = 1 6.48212e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8798 | 3.8798 | 3.8798 | 0.0 | 79.96 Neigh | 0.24306 | 0.24306 | 0.24306 | 0.0 | 5.01 Comm | 0.164 | 0.164 | 0.164 | 0.0 | 3.38 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.02 Other | | 0.5642 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089236 -456.74525 -456.74525 -82.134272 702.47101 -548.10505 -400.76878 -456.74525 0 1089300 -456.7458 -456.7458 -20.087829 14.197496 -45.647319 -28.813663 -456.7458 0 1089400 -456.74581 -456.74581 -1.1551839 -0.9567 -1.1371635 -1.3716883 -456.74581 0 1089500 -456.74581 -456.74581 -0.51992441 0.54655325 -0.048116735 -2.0582098 -456.74581 0 1089600 -456.74581 -456.74581 0.031357335 0.42933389 -0.39493659 0.059674701 -456.74581 0 1089700 -456.74581 -456.74581 0.00042808426 -0.019616351 0.044349415 -0.023448811 -456.74581 0 1089800 -456.74581 -456.74581 -1.5712892e-07 -3.7494244e-07 -1.806035e-06 1.7095906e-06 -456.74581 0 1089843 -456.74581 -456.74581 -4.8536423e-05 -5.6263875e-05 -4.336435e-05 -4.5981043e-05 -456.74581 0 Loop time of 5.99553 on 1 procs for 607 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.745246071 -456.745812634 -456.745812634 Force two-norm initial, final = 0.806891 6.93048e-08 Force max component initial, final = 0.574291 4.59811e-08 Final line search alpha, max atom move = 1 4.59811e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0966 | 5.0966 | 5.0966 | 0.0 | 85.01 Neigh | 0.24256 | 0.24256 | 0.24256 | 0.0 | 4.05 Comm | 0.25172 | 0.25172 | 0.25172 | 0.0 | 4.20 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.0012019 | 0.0012019 | 0.0012019 | 0.0 | 0.02 Other | | 0.4032 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089843 -456.75032 -456.75032 54.62587 642.06695 -456.92363 -21.265712 -456.75032 0 1089900 -456.75046 -456.75046 -1.6460442 0.30304425 -3.0266876 -2.2144892 -456.75046 0 1090000 -456.75046 -456.75046 -1.4239324 -4.4110919 -1.1512024 1.290497 -456.75046 0 1090100 -456.75046 -456.75046 -0.67740177 -0.41872068 -2.0958094 0.48232477 -456.75046 0 1090200 -456.75046 -456.75046 1.3263585 1.5222934 1.5972074 0.85957479 -456.75046 0 1090300 -456.75046 -456.75046 0.040585066 0.11644298 0.10053864 -0.095226414 -456.75046 0 1090400 -456.75046 -456.75046 -0.022234887 0.031677226 0.072519237 -0.17090112 -456.75046 0 1090500 -456.75046 -456.75046 0.0030256683 0.038892745 0.030294798 -0.060110538 -456.75046 0 1090600 -456.75046 -456.75046 5.8490712e-06 0.00012929076 -0.0001808903 6.9146751e-05 -456.75046 0 1090700 -456.75046 -456.75046 3.8106248e-08 1.6921296e-08 5.3343874e-08 4.4053575e-08 -456.75046 0 1090789 -456.75046 -456.75046 -7.5056443e-09 -1.3091032e-09 -1.2924907e-08 -8.2829231e-09 -456.75046 0 Loop time of 8.91567 on 1 procs for 946 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.750321578 -456.750461184 -456.750461184 Force two-norm initial, final = 0.645252 1.9283e-11 Force max component initial, final = 0.524883 1.05685e-11 Final line search alpha, max atom move = 1 1.05685e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8987 | 7.8987 | 7.8987 | 0.0 | 88.59 Neigh | 0.022932 | 0.022932 | 0.022932 | 0.0 | 0.26 Comm | 0.27916 | 0.27916 | 0.27916 | 0.0 | 3.13 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.0018835 | 0.0018835 | 0.0018835 | 0.0 | 0.02 Other | | 0.7126 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090789 -456.71097 -456.71097 142.37025 484.53417 -516.1131 458.68969 -456.71097 0 1090800 -456.71139 -456.71139 10.157972 4.4311085 2.149906 23.892903 -456.71139 0 1090900 -456.7115 -456.7115 8.8419338 1.8047036 9.0001242 15.720974 -456.7115 0 1091000 -456.7115 -456.7115 0.64431255 0.937933 1.0194508 -0.024446149 -456.7115 0 1091100 -456.7115 -456.7115 -0.88066469 -1.3800859 -0.75978296 -0.5021252 -456.7115 0 1091196 -456.7115 -456.7115 0.028521114 -0.01228015 0.022888296 0.074955196 -456.7115 0 Loop time of 4.08166 on 1 procs for 407 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 = -456.710969719 -456.711504191 -456.711504191 Force two-norm initial, final = 0.699354 6.54473e-05 Force max component initial, final = 0.42193 6.12745e-05 Final line search alpha, max atom move = 1 6.12745e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.336 | 3.336 | 3.336 | 0.0 | 81.73 Neigh | 0.2004 | 0.2004 | 0.2004 | 0.0 | 4.91 Comm | 0.065555 | 0.065555 | 0.065555 | 0.0 | 1.61 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.02 Other | | 0.4787 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091196 -456.62482 -456.62482 79.821217 22.327075 -531.64943 748.786 -456.62482 0 1091200 -456.62585 -456.62585 115.2354 -237.99181 245.78989 337.90814 -456.62585 0 1091300 -456.62638 -456.62638 -52.8267 -68.776219 -22.47503 -67.22885 -456.62638 0 1091400 -456.6264 -456.6264 3.1534085 1.8242753 5.739264 1.8966862 -456.6264 0 1091500 -456.6264 -456.6264 0.49136012 0.51907862 0.60520817 0.34979357 -456.6264 0 1091600 -456.6264 -456.6264 -0.13204993 -2.0456502 0.22068086 1.4288196 -456.6264 0 1091700 -456.6264 -456.6264 0.025908281 -0.0062555725 0.036092657 0.047887758 -456.6264 0 1091800 -456.6264 -456.6264 0.029079445 -0.02805346 0.065201326 0.050090468 -456.6264 0 1091900 -456.6264 -456.6264 0.0065140381 0.040330208 0.0064884555 -0.02727655 -456.6264 0 1092000 -456.6264 -456.6264 -8.5976853e-09 -9.1506792e-07 1.0268788e-06 -1.3760397e-07 -456.6264 0 1092036 -456.6264 -456.6264 3.080235e-08 6.4384358e-08 6.9671309e-08 -4.1648617e-08 -456.6264 0 Loop time of 8.2248 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.62482169 -456.626395845 -456.626395845 Force two-norm initial, final = 0.785105 1.66288e-10 Force max component initial, final = 0.612192 5.69742e-11 Final line search alpha, max atom move = 1 5.69742e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0295 | 7.0295 | 7.0295 | 0.0 | 85.47 Neigh | 0.31332 | 0.31332 | 0.31332 | 0.0 | 3.81 Comm | 0.2571 | 0.2571 | 0.2571 | 0.0 | 3.13 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.0017354 | 0.0017354 | 0.0017354 | 0.0 | 0.02 Other | | 0.6228 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092036 -456.49499 -456.49499 329.87522 -109.93304 -422.01804 1521.5767 -456.49499 0 1092100 -456.49932 -456.49932 -82.686244 -111.53306 -78.120888 -58.404783 -456.49932 0 1092200 -456.49945 -456.49945 -0.86753398 -13.53915 -1.4953215 12.43187 -456.49945 0 1092300 -456.49946 -456.49946 1.307333 -9.8177634 2.4301446 11.309618 -456.49946 0 1092400 -456.49946 -456.49946 -0.1788254 -0.033040322 0.052719198 -0.55615507 -456.49946 0 1092500 -456.49946 -456.49946 -0.045825868 -0.03277061 -0.059578341 -0.045128654 -456.49946 0 1092600 -456.49946 -456.49946 -0.00097221236 0.00021768649 -0.00097035979 -0.0021639638 -456.49946 0 1092700 -456.49946 -456.49946 -3.1681027e-06 -6.4185094e-07 1.8723001e-06 -1.0734757e-05 -456.49946 0 1092800 -456.49946 -456.49946 1.8633409e-06 3.0421149e-06 5.2808432e-07 2.0198234e-06 -456.49946 0 1092900 -456.49946 -456.49946 -1.636833e-08 -2.5690737e-08 -2.2880289e-08 -5.3396312e-10 -456.49946 0 1092952 -456.49946 -456.49946 -9.1182592e-09 -8.2662204e-09 -7.1699647e-09 -1.1918593e-08 -456.49946 0 Loop time of 8.96524 on 1 procs for 916 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.494986077 -456.499458664 -456.499458664 Force two-norm initial, final = 1.34359 1.42451e-11 Force max component initial, final = 1.24407 9.74286e-12 Final line search alpha, max atom move = 1 9.74286e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1291 | 7.1291 | 7.1291 | 0.0 | 79.52 Neigh | 0.33872 | 0.33872 | 0.33872 | 0.0 | 3.78 Comm | 0.45723 | 0.45723 | 0.45723 | 0.0 | 5.10 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.022104 | 0.022104 | 0.022104 | 0.0 | 0.25 Other | | 1.018 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092952 -456.33263 -456.33263 341.56477 -278.97103 -323.37368 1627.039 -456.33263 0 1093000 -456.33893 -456.33893 -111.14619 -143.38942 78.987035 -269.0362 -456.33893 0 1093100 -456.33915 -456.33915 1.5200343 6.807023 -0.78989972 -1.4570205 -456.33915 0 1093200 -456.33915 -456.33915 -2.3226065 -0.18045087 2.2858318 -9.0732006 -456.33915 0 1093300 -456.33915 -456.33915 0.48497418 0.81054749 0.46172167 0.18265337 -456.33915 0 1093400 -456.33915 -456.33915 -0.0016549528 -0.0058842883 0.0073977519 -0.0064783219 -456.33915 0 1093500 -456.33915 -456.33915 -0.0024222426 -0.0032224759 0.0053185306 -0.0093627826 -456.33915 0 1093600 -456.33915 -456.33915 -1.7559481e-05 -3.2432838e-05 7.5981899e-05 -9.6227503e-05 -456.33915 0 1093700 -456.33915 -456.33915 2.8159805e-06 3.1158025e-06 2.708079e-06 2.6240601e-06 -456.33915 0 1093800 -456.33915 -456.33915 -1.1191976e-09 3.4912954e-09 -3.791541e-09 -3.0573472e-09 -456.33915 0 1093873 -456.33915 -456.33915 9.3572899e-10 -1.5406092e-10 5.2111511e-10 2.4401328e-09 -456.33915 0 Loop time of 9.08365 on 1 procs for 921 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 = -456.332632838 -456.339154381 -456.339154381 Force two-norm initial, final = 1.44708 2.91181e-12 Force max component initial, final = 1.33056 1.99505e-12 Final line search alpha, max atom move = 1 1.99505e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6181 | 7.6181 | 7.6181 | 0.0 | 83.87 Neigh | 0.4401 | 0.4401 | 0.4401 | 0.0 | 4.84 Comm | 0.20905 | 0.20905 | 0.20905 | 0.0 | 2.30 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.001857 | 0.001857 | 0.001857 | 0.0 | 0.02 Other | | 0.8142 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093873 -456.15001 -456.15001 516.10305 -306.79383 -170.76504 2025.868 -456.15001 0 1093900 -456.15778 -456.15778 -35.816986 -42.55059 -49.387501 -15.512867 -456.15778 0 1094000 -456.15848 -456.15848 -2.8733597 -9.6495664 -11.175373 12.20486 -456.15848 0 1094100 -456.15848 -456.15848 3.5157726 6.9130111 -2.6812863 6.3155928 -456.15848 0 1094200 -456.15848 -456.15848 0.069198305 -0.23555453 0.2965451 0.14660434 -456.15848 0 1094300 -456.15848 -456.15848 -0.00040023947 -0.00074336012 -0.00070123773 0.00024387944 -456.15848 0 1094400 -456.15848 -456.15848 8.6463489e-08 2.1090713e-07 2.9752618e-08 1.8730722e-08 -456.15848 0 1094500 -456.15848 -456.15848 3.2355912e-08 -1.6556923e-08 -1.1892789e-07 2.3255255e-07 -456.15848 0 1094514 -456.15848 -456.15848 2.121125e-08 4.6345431e-08 4.9038327e-09 1.2384486e-08 -456.15848 0 Loop time of 6.4156 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.150013322 -456.158482295 -456.158482295 Force two-norm initial, final = 1.76172 4.48309e-11 Force max component initial, final = 1.65715 3.7929e-11 Final line search alpha, max atom move = 1 3.7929e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5215 | 5.5215 | 5.5215 | 0.0 | 86.06 Neigh | 0.35889 | 0.35889 | 0.35889 | 0.0 | 5.59 Comm | 0.099909 | 0.099909 | 0.099909 | 0.0 | 1.56 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0013282 | 0.0013282 | 0.0013282 | 0.0 | 0.02 Other | | 0.4337 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094514 -455.96001 -455.96001 537.99507 -433.96694 -107.62666 2155.5788 -455.96001 0 1094600 -455.96929 -455.96929 -78.872449 -89.942034 -60.453089 -86.222226 -455.96929 0 1094700 -455.96934 -455.96934 -1.4049832 13.261926 -7.6202897 -9.856586 -455.96934 0 1094800 -455.96934 -455.96934 -1.3428332 0.13018667 1.6971052 -5.8557916 -455.96934 0 1094900 -455.96934 -455.96934 -0.064556802 -0.13202935 -0.272224 0.21058295 -455.96934 0 1095000 -455.96934 -455.96934 -0.0012531639 -0.0029009309 -0.0059663987 0.0051078378 -455.96934 0 1095100 -455.96934 -455.96934 0.00011113126 0.00013078371 0.00021811389 -1.5503836e-05 -455.96934 0 1095200 -455.96934 -455.96934 -1.1750851e-06 -6.1604562e-07 -1.8077468e-06 -1.101463e-06 -455.96934 0 1095300 -455.96934 -455.96934 1.3637211e-07 2.4650022e-07 1.618338e-07 7.8231503e-10 -455.96934 0 1095306 -455.96934 -455.96934 1.777375e-09 -4.5803721e-09 1.2303532e-09 8.6821439e-09 -455.96934 0 Loop time of 7.93548 on 1 procs for 792 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.960006059 -455.96934282 -455.96934282 Force two-norm initial, final = 1.8848 1.83053e-11 Force max component initial, final = 1.76381 7.103e-12 Final line search alpha, max atom move = 1 7.103e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7718 | 6.7718 | 6.7718 | 0.0 | 85.34 Neigh | 0.43627 | 0.43627 | 0.43627 | 0.0 | 5.50 Comm | 0.20372 | 0.20372 | 0.20372 | 0.0 | 2.57 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.00 Modify | 0.0016327 | 0.0016327 | 0.0016327 | 0.0 | 0.02 Other | | 0.5218 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25065 ave 25065 max 25065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25065 Ave neighs/atom = 216.078 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095306 -455.77205 -455.77205 445.12561 -641.52898 -52.692024 2029.5978 -455.77205 0 1095400 -455.78116 -455.78116 23.730595 40.142624 42.364248 -11.315085 -455.78116 0 1095500 -455.78129 -455.78129 -7.7393552 -2.9950765 -13.715037 -6.507952 -455.78129 0 1095600 -455.7813 -455.7813 0.77078147 2.5495914 0.53303619 -0.77028316 -455.7813 0 1095700 -455.7813 -455.7813 -0.13617684 0.94080629 -2.4126016 1.0632648 -455.7813 0 1095800 -455.7813 -455.7813 0.30722238 0.2726245 0.27933781 0.36970484 -455.7813 0 1095900 -455.7813 -455.7813 0.041507365 -0.25975377 -0.14402472 0.52830059 -455.7813 0 1096000 -455.7813 -455.7813 -0.098911397 0.19117659 0.083751746 -0.57166253 -455.7813 0 1096095 -455.7813 -455.7813 -0.018184095 -0.14355988 0.036764004 0.052243591 -455.7813 0 Loop time of 8.28681 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 = -455.772054584 -455.781298559 -455.781298559 Force two-norm initial, final = 1.82634 0.000130868 Force max component initial, final = 1.66128 0.000117585 Final line search alpha, max atom move = 1 0.000117585 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6239 | 6.6239 | 6.6239 | 0.0 | 79.93 Neigh | 0.76252 | 0.76252 | 0.76252 | 0.0 | 9.20 Comm | 0.26557 | 0.26557 | 0.26557 | 0.0 | 3.20 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.022061 | 0.022061 | 0.022061 | 0.0 | 0.27 Other | | 0.6125 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 160 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096095 -455.84034 -455.84034 -97.797271 71.967425 69.089514 -434.44875 -455.84034 0 1096100 -455.84079 -455.84079 -4.5569311 14.19263 18.648104 -46.511527 -455.84079 0 1096200 -455.841 -455.841 -1.3410296 -4.7960696 2.6061441 -1.8331632 -455.841 0 1096300 -455.841 -455.841 -0.60894581 -0.068715801 0.83779426 -2.5959159 -455.841 0 1096400 -455.841 -455.841 -1.5702938 -1.2401582 -2.5760392 -0.89468406 -455.841 0 1096500 -455.841 -455.841 1.0484327 0.98879623 1.1884646 0.96803733 -455.841 0 1096600 -455.841 -455.841 0.0025806175 -0.0018293145 -0.018439752 0.028010919 -455.841 0 1096700 -455.841 -455.841 -0.0977785 -0.017325049 -0.079450709 -0.19655974 -455.841 0 1096800 -455.841 -455.841 -2.0124159e-06 -0.0028133912 0.0028527658 -4.5411812e-05 -455.841 0 1096822 -455.841 -455.841 -0.0043637859 -0.010520566 0.0036937218 -0.0062645133 -455.841 0 Loop time of 7.05628 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.840337422 -455.841004566 -455.841004566 Force two-norm initial, final = 0.395022 1.14597e-05 Force max component initial, final = 0.355747 8.61397e-06 Final line search alpha, max atom move = 1 8.61397e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5956 | 5.5956 | 5.5956 | 0.0 | 79.30 Neigh | 0.25037 | 0.25037 | 0.25037 | 0.0 | 3.55 Comm | 0.33891 | 0.33891 | 0.33891 | 0.0 | 4.80 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0014062 | 0.0014062 | 0.0014062 | 0.0 | 0.02 Other | | 0.8696 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096822 -455.66077 -455.66077 444.12194 -520.25537 -38.411546 1891.0327 -455.66077 0 1096900 -455.66806 -455.66806 0.51296266 -10.003833 1.1212506 10.421471 -455.66806 0 1097000 -455.66812 -455.66812 -0.84435235 -2.7007682 -2.3402222 2.5079334 -455.66812 0 1097100 -455.66812 -455.66812 0.38237248 0.63509955 -0.44132962 0.95334749 -455.66812 0 1097200 -455.66812 -455.66812 0.076883129 0.0081745847 0.2678156 -0.045340794 -455.66812 0 1097300 -455.66812 -455.66812 -0.30226098 -0.51998525 0.10206801 -0.48886571 -455.66812 0 1097400 -455.66812 -455.66812 -0.0021483724 0.023241343 -0.0058802793 -0.02380618 -455.66812 0 1097500 -455.66812 -455.66812 0.00099963581 0.0061219835 0.0036597352 -0.0067828112 -455.66812 0 1097600 -455.66812 -455.66812 1.7975617e-06 -1.4563707e-05 2.0609695e-05 -6.5330241e-07 -455.66812 0 1097690 -455.66812 -455.66812 -1.4669002e-08 -9.1735572e-09 -1.3250237e-08 -2.1583213e-08 -455.66812 0 Loop time of 8.55086 on 1 procs for 868 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.660772233 -455.668116519 -455.668116519 Force two-norm initial, final = 1.68328 3.10132e-11 Force max component initial, final = 1.54833 1.76699e-11 Final line search alpha, max atom move = 1 1.76699e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8393 | 6.8393 | 6.8393 | 0.0 | 79.98 Neigh | 0.39889 | 0.39889 | 0.39889 | 0.0 | 4.66 Comm | 0.44301 | 0.44301 | 0.44301 | 0.0 | 5.18 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.0017211 | 0.0017211 | 0.0017211 | 0.0 | 0.02 Other | | 0.8676 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097690 -455.50387 -455.50387 413.77724 -563.69449 52.428669 1752.5975 -455.50387 0 1097700 -455.50877 -455.50877 212.74847 112.54542 218.87478 306.8252 -455.50877 0 1097800 -455.51003 -455.51003 24.290041 39.831857 16.884909 16.153358 -455.51003 0 1097900 -455.51006 -455.51006 -0.44786722 0.9524207 -0.33853396 -1.9574884 -455.51006 0 1098000 -455.51006 -455.51006 -0.76733315 -1.3393965 1.0286236 -1.9912266 -455.51006 0 1098100 -455.51006 -455.51006 1.0360191 2.2252492 -0.03031724 0.91312533 -455.51006 0 1098200 -455.51006 -455.51006 -0.035658129 0.024311617 -0.061915433 -0.069370571 -455.51006 0 1098300 -455.51006 -455.51006 -0.0097254445 -0.016698909 -0.0098305644 -0.00264686 -455.51006 0 1098310 -455.51006 -455.51006 -0.0086113059 -0.0060269271 -0.0038168349 -0.015990156 -455.51006 0 Loop time of 6.26137 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 = -455.503874569 -455.510058624 -455.510058624 Force two-norm initial, final = 1.57752 1.53791e-05 Force max component initial, final = 1.43543 1.30951e-05 Final line search alpha, max atom move = 1 1.30951e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1132 | 5.1132 | 5.1132 | 0.0 | 81.66 Neigh | 0.3273 | 0.3273 | 0.3273 | 0.0 | 5.23 Comm | 0.21823 | 0.21823 | 0.21823 | 0.0 | 3.49 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.021544 | 0.021544 | 0.021544 | 0.0 | 0.34 Other | | 0.5808 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24994 ave 24994 max 24994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24994 Ave neighs/atom = 215.466 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098310 -455.36804 -455.36804 368.45651 -478.93229 38.598972 1545.7029 -455.36804 0 1098400 -455.37273 -455.37273 2.6252106 13.326365 -7.2477292 1.7969958 -455.37273 0 1098500 -455.37277 -455.37277 -3.3121236 -2.0678534 -5.7767321 -2.0917853 -455.37277 0 1098600 -455.37277 -455.37277 -1.6896103 -2.627495 -1.6053779 -0.83595807 -455.37277 0 1098700 -455.37277 -455.37277 -1.0213926 -0.78483703 -3.1386629 0.85932209 -455.37277 0 1098800 -455.37277 -455.37277 0.22704426 0.31283164 0.1572233 0.21107783 -455.37277 0 1098900 -455.37277 -455.37277 -0.0044640803 0.0052307193 -0.0046906054 -0.013932355 -455.37277 0 1098908 -455.37277 -455.37277 0.00089062217 -0.0056848198 0.00068581541 0.0076708709 -455.37277 0 Loop time of 6.06546 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 = -455.368042553 -455.372767441 -455.372767441 Force two-norm initial, final = 1.38599 1.00305e-05 Force max component initial, final = 1.26634 6.284e-06 Final line search alpha, max atom move = 1 6.284e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6942 | 4.6942 | 4.6942 | 0.0 | 77.39 Neigh | 0.49337 | 0.49337 | 0.49337 | 0.0 | 8.13 Comm | 0.32754 | 0.32754 | 0.32754 | 0.0 | 5.40 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0012255 | 0.0012255 | 0.0012255 | 0.0 | 0.02 Other | | 0.5489 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098908 -455.25646 -455.25646 283.50742 -469.4801 42.430051 1277.5723 -455.25646 0 1099000 -455.25964 -455.25964 4.4689812 5.053646 -3.9076477 12.260945 -455.25964 0 1099100 -455.25966 -455.25966 -0.12704204 -0.96215629 0.41374662 0.16728354 -455.25966 0 1099200 -455.25966 -455.25966 0.74447652 0.21491619 2.0561718 -0.037658416 -455.25966 0 1099300 -455.25966 -455.25966 0.041679882 -0.36711857 0.18059083 0.31156738 -455.25966 0 1099377 -455.25966 -455.25966 -0.00013910854 0.00095196443 0.0030095707 -0.0043788608 -455.25966 0 Loop time of 4.80875 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 = -455.256457616 -455.259657043 -455.259657043 Force two-norm initial, final = 1.16376 6.2011e-06 Force max component initial, final = 1.04694 3.58812e-06 Final line search alpha, max atom move = 1 3.58812e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8986 | 3.8986 | 3.8986 | 0.0 | 81.07 Neigh | 0.44747 | 0.44747 | 0.44747 | 0.0 | 9.31 Comm | 0.087333 | 0.087333 | 0.087333 | 0.0 | 1.82 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.02 Other | | 0.3742 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24973 ave 24973 max 24973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24973 Ave neighs/atom = 215.284 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099377 -455.17059 -455.17059 195.19164 -389.392 -0.59622747 975.56315 -455.17059 0 1099400 -455.17229 -455.17229 29.19414 -42.757664 59.220587 71.119496 -455.17229 0 1099500 -455.17243 -455.17243 -3.6720542 -1.0511032 4.0590028 -14.024062 -455.17243 0 1099600 -455.17244 -455.17244 0.22860879 1.381094 -1.3950542 0.69978665 -455.17244 0 1099700 -455.17244 -455.17244 0.041995146 0.20298762 -0.20957509 0.13257292 -455.17244 0 1099800 -455.17244 -455.17244 0.00099194887 -0.0099618018 -0.0022232928 0.015160941 -455.17244 0 1099900 -455.17244 -455.17244 5.0292054e-05 8.1191527e-05 9.6896914e-05 -2.721228e-05 -455.17244 0 1100000 -455.17244 -455.17244 -1.554909e-07 -2.1752595e-07 -8.0975776e-08 -1.6797098e-07 -455.17244 0 1100068 -455.17244 -455.17244 -5.0694164e-08 -3.4647805e-08 -2.7083076e-08 -9.0351612e-08 -455.17244 0 Loop time of 6.92267 on 1 procs for 691 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 = -455.170587564 -455.172436379 -455.172436379 Force two-norm initial, final = 0.896458 8.37265e-11 Force max component initial, final = 0.799615 7.40515e-11 Final line search alpha, max atom move = 1 7.40515e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6639 | 5.6639 | 5.6639 | 0.0 | 81.82 Neigh | 0.43217 | 0.43217 | 0.43217 | 0.0 | 6.24 Comm | 0.17282 | 0.17282 | 0.17282 | 0.0 | 2.50 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0013609 | 0.0013609 | 0.0013609 | 0.0 | 0.02 Other | | 0.6521 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24973 ave 24973 max 24973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24973 Ave neighs/atom = 215.284 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100068 -455.11284 -455.11284 194.65621 -207.67965 50.399852 741.24843 -455.11284 0 1100100 -455.11382 -455.11382 -120.089 -136.3848 -194.70042 -29.181773 -455.11382 0 1100200 -455.11394 -455.11394 -18.056396 -14.268038 -22.449444 -17.451706 -455.11394 0 1100300 -455.11395 -455.11395 1.0052774 -0.72453013 3.1316485 0.60871384 -455.11395 0 1100400 -455.11395 -455.11395 -1.4680498 -1.6404359 -1.509105 -1.2546085 -455.11395 0 1100500 -455.11395 -455.11395 -0.048720599 -0.10875663 0.052040088 -0.089445252 -455.11395 0 1100600 -455.11395 -455.11395 -0.03482441 -0.046755768 -0.031533983 -0.026183478 -455.11395 0 1100691 -455.11395 -455.11395 -0.0049745104 -0.0055222779 -0.013064344 0.0036630903 -455.11395 0 Loop time of 6.35923 on 1 procs for 623 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 = -455.112844738 -455.113946457 -455.113946457 Force two-norm initial, final = 0.655634 1.29416e-05 Force max component initial, final = 0.60765 1.07111e-05 Final line search alpha, max atom move = 1 1.07111e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.19 | 5.19 | 5.19 | 0.0 | 81.61 Neigh | 0.46929 | 0.46929 | 0.46929 | 0.0 | 7.38 Comm | 0.17442 | 0.17442 | 0.17442 | 0.0 | 2.74 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.037915 | 0.037915 | 0.037915 | 0.0 | 0.60 Other | | 0.4874 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100691 -455.08535 -455.08535 189.1714 -68.328584 48.477784 587.36499 -455.08535 0 1100700 -455.08562 -455.08562 -111.85647 -134.41587 -27.502036 -173.65149 -455.08562 0 1100800 -455.08582 -455.08582 -0.22306102 1.7728447 -4.3546327 1.9126049 -455.08582 0 1100900 -455.08583 -455.08583 11.762991 16.802773 9.4171686 9.0690309 -455.08583 0 1101000 -455.08583 -455.08583 -0.80418955 0.030852865 -0.23962713 -2.2037944 -455.08583 0 1101100 -455.08583 -455.08583 0.0090665985 0.54560597 -0.14865791 -0.36974826 -455.08583 0 1101200 -455.08583 -455.08583 0.20539179 0.090317275 -0.1136564 0.63951451 -455.08583 0 1101300 -455.08583 -455.08583 -0.027199156 0.14066982 -0.076880487 -0.1453868 -455.08583 0 1101400 -455.08583 -455.08583 -0.014431987 -0.10986414 0.090523352 -0.023955173 -455.08583 0 1101452 -455.08583 -455.08583 -0.00076772884 -1.1372701e-05 -0.0021591301 -0.00013268369 -455.08583 0 Loop time of 7.40405 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 = -455.085349766 -455.085826545 -455.085826545 Force two-norm initial, final = 0.496285 1.0549e-05 Force max component initial, final = 0.481595 2.27295e-06 Final line search alpha, max atom move = 1 2.27295e-06 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3161 | 6.3161 | 6.3161 | 0.0 | 85.31 Neigh | 0.20286 | 0.20286 | 0.20286 | 0.0 | 2.74 Comm | 0.26029 | 0.26029 | 0.26029 | 0.0 | 3.52 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0014746 | 0.0014746 | 0.0014746 | 0.0 | 0.02 Other | | 0.623 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101452 -455.08711 -455.08711 60.509021 17.47648 -5.9218448 169.97243 -455.08711 0 1101500 -455.08717 -455.08717 5.888086 3.5745071 1.8903855 12.199365 -455.08717 0 1101600 -455.08718 -455.08718 -4.3908199 -5.3345177 -4.8789786 -2.9589635 -455.08718 0 1101700 -455.08718 -455.08718 -0.37880293 0.2188277 -0.15724229 -1.1979942 -455.08718 0 1101800 -455.08718 -455.08718 0.14282142 -0.19305368 0.17778317 0.44373476 -455.08718 0 1101900 -455.08718 -455.08718 -0.0023229559 -0.0079056147 -0.0076751792 0.0086119264 -455.08718 0 1102000 -455.08718 -455.08718 0.00035293773 0.00042590394 0.00032372274 0.0003091865 -455.08718 0 1102100 -455.08718 -455.08718 -3.4963254e-06 -1.1600076e-05 2.6940912e-05 -2.5829812e-05 -455.08718 0 1102102 -455.08718 -455.08718 2.4905977e-05 4.7585619e-05 1.4700052e-05 1.243226e-05 -455.08718 0 Loop time of 6.25321 on 1 procs for 650 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 = -455.087105536 -455.087181312 -455.087181312 Force two-norm initial, final = 0.144242 4.42762e-08 Force max component initial, final = 0.13939 3.9025e-08 Final line search alpha, max atom move = 1 3.9025e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3463 | 5.3463 | 5.3463 | 0.0 | 85.50 Neigh | 0.10436 | 0.10436 | 0.10436 | 0.0 | 1.67 Comm | 0.25298 | 0.25298 | 0.25298 | 0.0 | 4.05 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0012829 | 0.0012829 | 0.0012829 | 0.0 | 0.02 Other | | 0.548 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102102 -455.11693 -455.11693 -64.581032 150.94965 -8.9855159 -335.70723 -455.11693 0 1102200 -455.11717 -455.11717 3.2354911 0.84131204 -2.7697838 11.634945 -455.11717 0 1102300 -455.11717 -455.11717 0.44230406 -2.3746308 2.1796928 1.5218502 -455.11717 0 1102400 -455.11717 -455.11717 0.14321326 -0.1412606 0.13743692 0.43346345 -455.11717 0 1102500 -455.11717 -455.11717 -0.15220984 -0.16307757 -0.11793926 -0.1756127 -455.11717 0 1102535 -455.11717 -455.11717 0.0029161834 0.026158693 -0.041030496 0.023620353 -455.11717 0 Loop time of 4.17631 on 1 procs for 433 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 = -455.116928507 -455.117171628 -455.117171628 Force two-norm initial, final = 0.3148 4.47354e-05 Force max component initial, final = 0.275314 3.36482e-05 Final line search alpha, max atom move = 1 3.36482e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4527 | 3.4527 | 3.4527 | 0.0 | 82.67 Neigh | 0.11744 | 0.11744 | 0.11744 | 0.0 | 2.81 Comm | 0.20424 | 0.20424 | 0.20424 | 0.0 | 4.89 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.02 Other | | 0.4009 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102535 -455.1742 -455.1742 -123.59457 279.82411 -7.4549959 -643.15282 -455.1742 0 1102600 -455.17504 -455.17504 7.7552119 3.6900064 11.053757 8.5218721 -455.17504 0 1102700 -455.17506 -455.17506 0.2163845 -0.0021518741 0.065436854 0.58586851 -455.17506 0 1102800 -455.17506 -455.17506 0.15044012 -0.12996544 -0.25991336 0.84119917 -455.17506 0 1102900 -455.17506 -455.17506 0.035056222 0.05265514 0.011342262 0.041171266 -455.17506 0 1103000 -455.17506 -455.17506 1.9690474e-05 0.00015434747 -9.3944132e-05 -1.3319147e-06 -455.17506 0 1103100 -455.17506 -455.17506 3.7640275e-08 1.0468919e-06 -8.9756246e-07 -3.6408565e-08 -455.17506 0 1103200 -455.17506 -455.17506 -2.9114421e-08 -2.501871e-08 -1.1671005e-08 -5.0653548e-08 -455.17506 0 1103234 -455.17506 -455.17506 2.0711899e-08 1.0814931e-08 4.8880315e-08 2.4404501e-09 -455.17506 0 Loop time of 6.71611 on 1 procs for 699 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 = -455.174199641 -455.175061723 -455.175061723 Force two-norm initial, final = 0.59894 4.19002e-11 Force max component initial, final = 0.527424 4.00823e-11 Final line search alpha, max atom move = 1 4.00823e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5533 | 5.5533 | 5.5533 | 0.0 | 82.69 Neigh | 0.19073 | 0.19073 | 0.19073 | 0.0 | 2.84 Comm | 0.17813 | 0.17813 | 0.17813 | 0.0 | 2.65 Output | 0.016647 | 0.016647 | 0.016647 | 0.0 | 0.25 Modify | 0.021734 | 0.021734 | 0.021734 | 0.0 | 0.32 Other | | 0.7556 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103234 -455.2589 -455.2589 -308.35102 287.51385 -7.7332979 -1204.8336 -455.2589 0 1103300 -455.26127 -455.26127 -12.62325 12.252414 6.9877057 -57.109869 -455.26127 0 1103400 -455.26144 -455.26144 -2.2942888 -2.6043472 -2.225899 -2.0526204 -455.26144 0 1103500 -455.26145 -455.26145 2.7396362 0.65642371 5.8436608 1.7188242 -455.26145 0 1103600 -455.26145 -455.26145 -0.55100572 -1.4921715 -0.34716776 0.18632209 -455.26145 0 1103700 -455.26145 -455.26145 -0.00029028847 0.011681761 -0.011602251 -0.00095037455 -455.26145 0 1103800 -455.26145 -455.26145 3.1946313e-05 0.00013672088 -0.00030469038 0.00026380844 -455.26145 0 1103865 -455.26145 -455.26145 -0.00018136766 0.0010037537 0.00090885063 -0.0024567073 -455.26145 0 Loop time of 6.45444 on 1 procs for 631 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 = -455.258903734 -455.261453452 -455.261453452 Force two-norm initial, final = 1.04782 2.32215e-06 Force max component initial, final = 0.987938 2.01456e-06 Final line search alpha, max atom move = 1 2.01456e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9453 | 4.9453 | 4.9453 | 0.0 | 76.62 Neigh | 0.48519 | 0.48519 | 0.48519 | 0.0 | 7.52 Comm | 0.29304 | 0.29304 | 0.29304 | 0.0 | 4.54 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0012145 | 0.0012145 | 0.0012145 | 0.0 | 0.02 Other | | 0.7295 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103865 -455.37188 -455.37188 -398.31253 351.44613 -50.416494 -1495.9672 -455.37188 0 1103900 -455.3753 -455.3753 -33.201343 35.252421 -152.75857 17.902121 -455.3753 0 1104000 -455.37575 -455.37575 8.6345993 6.8012585 6.7071446 12.395395 -455.37575 0 1104100 -455.37578 -455.37578 2.1555657 1.7775607 4.2643607 0.42477576 -455.37578 0 1104200 -455.37578 -455.37578 0.052132647 0.24820863 -0.15078118 0.058970492 -455.37578 0 1104300 -455.37578 -455.37578 -0.0022219282 0.0029011488 0.0065827299 -0.016149663 -455.37578 0 1104400 -455.37578 -455.37578 -0.00065785762 0.0012785898 -0.0057212883 0.0024691256 -455.37578 0 1104430 -455.37578 -455.37578 -5.9171887e-05 -0.00010687529 1.3932065e-05 -8.4572431e-05 -455.37578 0 Loop time of 5.94019 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 = -455.371881454 -455.375781788 -455.375781788 Force two-norm initial, final = 1.3028 1.619e-07 Force max component initial, final = 1.22637 8.75778e-08 Final line search alpha, max atom move = 1 8.75778e-08 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6162 | 4.6162 | 4.6162 | 0.0 | 77.71 Neigh | 0.54881 | 0.54881 | 0.54881 | 0.0 | 9.24 Comm | 0.15612 | 0.15612 | 0.15612 | 0.0 | 2.63 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.02 Other | | 0.6178 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 Neighbor list builds = 114 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104430 -455.51153 -455.51153 -422.96257 357.94344 -55.029179 -1571.802 -455.51153 0 1104500 -455.51636 -455.51636 17.595642 3.0370637 23.65141 26.098452 -455.51636 0 1104600 -455.5165 -455.5165 4.4676186 9.6646354 1.6175391 2.1206814 -455.5165 0 1104700 -455.5165 -455.5165 2.0695808 -1.8178611 5.0933585 2.933245 -455.5165 0 1104800 -455.51651 -455.51651 1.4514036 1.8716133 1.4733084 1.009289 -455.51651 0 1104900 -455.51651 -455.51651 0.15374763 0.15629675 -0.11044412 0.41539026 -455.51651 0 1104987 -455.51651 -455.51651 -0.0029482212 0.0079392137 -0.037018025 0.020234147 -455.51651 0 Loop time of 5.78012 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 = -455.511534447 -455.516505873 -455.516505873 Force two-norm initial, final = 1.37778 4.24955e-05 Force max component initial, final = 1.28815 3.03306e-05 Final line search alpha, max atom move = 1 3.03306e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3505 | 4.3505 | 4.3505 | 0.0 | 75.27 Neigh | 0.55883 | 0.55883 | 0.55883 | 0.0 | 9.67 Comm | 0.28532 | 0.28532 | 0.28532 | 0.0 | 4.94 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 0.02 Other | | 0.5842 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 96 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104987 -455.67317 -455.67317 -468.39545 425.4086 -69.477571 -1761.1174 -455.67317 0 1105000 -455.67812 -455.67812 -88.498843 242.75373 -116.53654 -391.71372 -455.67812 0 1105100 -455.67955 -455.67955 -4.0986979 -7.7774814 -10.656389 6.1377766 -455.67955 0 1105200 -455.67958 -455.67958 1.1561466 0.51699972 -0.83494983 3.78639 -455.67958 0 1105300 -455.67958 -455.67958 0.080435554 0.28219113 -0.47898376 0.4380993 -455.67958 0 1105400 -455.67958 -455.67958 -0.032126017 -0.043867764 -0.45847084 0.40596056 -455.67958 0 1105500 -455.67958 -455.67958 -0.00012041417 -0.0024605723 0.0015189758 0.00058035391 -455.67958 0 1105553 -455.67958 -455.67958 0.00072493674 0.0010577263 0.00058327593 0.00053380799 -455.67958 0 Loop time of 5.78656 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 = -455.673174573 -455.679578487 -455.679578487 Force two-norm initial, final = 1.54907 1.12053e-06 Force max component initial, final = 1.44286 8.66135e-07 Final line search alpha, max atom move = 1 8.66135e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.899 | 4.899 | 4.899 | 0.0 | 84.66 Neigh | 0.33942 | 0.33942 | 0.33942 | 0.0 | 5.87 Comm | 0.26833 | 0.26833 | 0.26833 | 0.0 | 4.64 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.02 Other | | 0.2785 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105553 -455.85097 -455.85097 -435.13056 465.12331 31.597056 -1802.1121 -455.85097 0 1105600 -455.85772 -455.85772 -124.89769 -288.62999 35.857594 -121.92068 -455.85772 0 1105700 -455.85811 -455.85811 -8.5158518 -4.001255 -16.698016 -4.8482838 -455.85811 0 1105800 -455.85811 -455.85811 2.1425276 -0.80894374 3.3423796 3.8941469 -455.85811 0 1105900 -455.85811 -455.85811 0.88927011 0.90331104 0.36772314 1.3967762 -455.85811 0 1106000 -455.85811 -455.85811 -0.41167837 -0.31424521 -0.44850193 -0.47228796 -455.85811 0 1106100 -455.85811 -455.85811 -0.098768539 0.048209086 -0.32913402 -0.015380685 -455.85811 0 1106200 -455.85811 -455.85811 -0.04769445 -0.18386001 0.01812077 0.02265589 -455.85811 0 1106300 -455.85811 -455.85811 0.0022278467 7.9812413e-05 0.011633579 -0.0050298519 -455.85811 0 1106400 -455.85811 -455.85811 0.00019559915 0.0003303616 6.9164073e-05 0.00018727178 -455.85811 0 1106500 -455.85811 -455.85811 3.2846251e-07 4.2347075e-07 1.7380345e-07 3.8811334e-07 -455.85811 0 1106563 -455.85811 -455.85811 -1.6993941e-07 -2.4707015e-07 -1.1781606e-08 -2.5096647e-07 -455.85811 0 Loop time of 9.96544 on 1 procs for 1010 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.85097139 -455.858114412 -455.858114412 Force two-norm initial, final = 1.5953 2.89777e-10 Force max component initial, final = 1.47594 2.05568e-10 Final line search alpha, max atom move = 1 2.05568e-10 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3355 | 8.3355 | 8.3355 | 0.0 | 83.64 Neigh | 0.49245 | 0.49245 | 0.49245 | 0.0 | 4.94 Comm | 0.25076 | 0.25076 | 0.25076 | 0.0 | 2.52 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.02238 | 0.02238 | 0.02238 | 0.0 | 0.22 Other | | 0.8639 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106563 -456.03625 -456.03625 -383.3621 590.06676 79.358324 -1819.5114 -456.03625 0 1106600 -456.04305 -456.04305 -67.90632 -98.067505 43.907507 -149.55896 -456.04305 0 1106700 -456.04381 -456.04381 -30.766957 -33.358165 -63.99298 5.0502745 -456.04381 0 1106800 -456.04384 -456.04384 2.4766746 -0.361677 -0.12575686 7.9174577 -456.04384 0 1106900 -456.04384 -456.04384 -0.59554766 -0.67956158 0.12363698 -1.2307184 -456.04384 0 1107000 -456.04384 -456.04384 -0.31198972 -0.28467297 -0.86061694 0.20932076 -456.04384 0 1107100 -456.04384 -456.04384 -0.17846982 0.039439797 -0.26084363 -0.31400562 -456.04384 0 1107200 -456.04384 -456.04384 -0.15670507 -0.022154287 -0.23172874 -0.21623218 -456.04384 0 1107300 -456.04384 -456.04384 -0.0052423483 -0.0051720338 -0.0057445681 -0.004810443 -456.04384 0 1107400 -456.04384 -456.04384 -1.7448277e-07 -2.2755742e-06 -2.6720132e-06 4.4241391e-06 -456.04384 0 1107495 -456.04384 -456.04384 -4.5815362e-08 -5.6532242e-08 -3.5692844e-08 -4.5221e-08 -456.04384 0 Loop time of 9.57586 on 1 procs for 932 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.036245239 -456.043843717 -456.043843717 Force two-norm initial, final = 1.63916 9.87944e-11 Force max component initial, final = 1.48973 4.626e-11 Final line search alpha, max atom move = 1 4.626e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1335 | 8.1335 | 8.1335 | 0.0 | 84.94 Neigh | 0.61695 | 0.61695 | 0.61695 | 0.0 | 6.44 Comm | 0.21846 | 0.21846 | 0.21846 | 0.0 | 2.28 Output | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.00 Modify | 0.0018549 | 0.0018549 | 0.0018549 | 0.0 | 0.02 Other | | 0.6047 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25053 ave 25053 max 25053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25053 Ave neighs/atom = 215.974 Neighbor list builds = 142 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107495 -456.21894 -456.21894 -308.76292 533.10816 130.83758 -1590.2345 -456.21894 0 1107500 -456.2235 -456.2235 -48.526789 196.87229 -198.29944 -144.15322 -456.2235 0 1107600 -456.22583 -456.22583 14.717998 -58.366157 33.316737 69.203413 -456.22583 0 1107700 -456.22591 -456.22591 -0.28514143 -3.5728331 -0.87731463 3.5947235 -456.22591 0 1107800 -456.22592 -456.22592 -1.0212826 -1.2677231 -1.6285455 -0.16757914 -456.22592 0 1107900 -456.22592 -456.22592 -0.05407363 0.012119473 -0.082989553 -0.091350808 -456.22592 0 1108000 -456.22592 -456.22592 -0.12112912 -0.13716403 -0.13268376 -0.093539557 -456.22592 0 1108100 -456.22592 -456.22592 -0.031275776 -0.022782711 -0.018456765 -0.052587854 -456.22592 0 1108200 -456.22592 -456.22592 -0.0060243296 -0.028204701 0.0086446486 0.0014870636 -456.22592 0 1108300 -456.22592 -456.22592 -1.1091104e-05 -1.0749967e-05 -1.0222925e-05 -1.2300419e-05 -456.22592 0 1108400 -456.22592 -456.22592 -2.7208091e-09 1.3044969e-08 -1.2428001e-08 -8.779396e-09 -456.22592 0 1108500 -456.22592 -456.22592 -1.5347688e-09 -1.5782937e-09 -5.9417888e-10 -2.4318339e-09 -456.22592 0 1108501 -456.22592 -456.22592 -1.6644599e-10 -2.4454961e-09 -2.3240129e-09 4.270171e-09 -456.22592 0 Loop time of 10.0252 on 1 procs for 1006 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.218940503 -456.225916491 -456.225916491 Force two-norm initial, final = 1.45284 5.04568e-12 Force max component initial, final = 1.30161 3.49584e-12 Final line search alpha, max atom move = 1 3.49584e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7996 | 7.7996 | 7.7996 | 0.0 | 77.80 Neigh | 0.51069 | 0.51069 | 0.51069 | 0.0 | 5.09 Comm | 0.53351 | 0.53351 | 0.53351 | 0.0 | 5.32 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.0020041 | 0.0020041 | 0.0020041 | 0.0 | 0.02 Other | | 1.179 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108501 -456.38729 -456.38729 -243.43483 424.08184 192.21593 -1346.6023 -456.38729 0 1108600 -456.393 -456.393 -8.8469824 3.2732595 -28.544558 -1.269649 -456.393 0 1108700 -456.39303 -456.39303 1.1079425 1.2025117 1.6987661 0.42254978 -456.39303 0 1108800 -456.39303 -456.39303 0.25686427 0.64321073 0.5234738 -0.39609172 -456.39303 0 1108900 -456.39303 -456.39303 0.036849667 -0.3594023 0.53156422 -0.061612919 -456.39303 0 1109000 -456.39303 -456.39303 0.0089784409 0.020835455 -0.069686583 0.075786452 -456.39303 0 1109100 -456.39303 -456.39303 0.00011032973 6.2753127e-05 0.00059266407 -0.00032442801 -456.39303 0 1109200 -456.39303 -456.39303 0.00039633988 0.00025647254 0.00020285829 0.0007296888 -456.39303 0 1109300 -456.39303 -456.39303 3.7436669e-09 6.4203093e-10 4.826059e-09 5.7629109e-09 -456.39303 0 1109400 -456.39303 -456.39303 -1.0138479e-08 -2.1224676e-08 -5.6299972e-09 -3.5607647e-09 -456.39303 0 1109414 -456.39303 -456.39303 3.0217523e-11 -8.9157778e-09 4.8181349e-09 4.1882955e-09 -456.39303 0 Loop time of 8.98173 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 = -456.387287012 -456.39302715 -456.39302715 Force two-norm initial, final = 1.24166 1.28473e-11 Force max component initial, final = 1.10189 7.29242e-12 Final line search alpha, max atom move = 1 7.29242e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6009 | 7.6009 | 7.6009 | 0.0 | 84.63 Neigh | 0.39055 | 0.39055 | 0.39055 | 0.0 | 4.35 Comm | 0.24466 | 0.24466 | 0.24466 | 0.0 | 2.72 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.001822 | 0.001822 | 0.001822 | 0.0 | 0.02 Other | | 0.7434 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25093 ave 25093 max 25093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25093 Ave neighs/atom = 216.319 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109414 -456.52943 -456.52943 -187.32279 348.18289 177.17479 -1087.3261 -456.52943 0 1109500 -456.53354 -456.53354 5.0822112 0.10847646 4.9681223 10.170035 -456.53354 0 1109600 -456.53364 -456.53364 -0.36171029 -1.9269053 -0.67063552 1.5124099 -456.53364 0 1109700 -456.53364 -456.53364 1.7217073 0.94735066 0.080827371 4.136944 -456.53364 0 1109800 -456.53365 -456.53365 -0.022209049 -0.0032122223 -0.020432567 -0.042982357 -456.53365 0 1109900 -456.53365 -456.53365 -0.00066679999 -0.00030423872 -0.0092539799 0.0075578186 -456.53365 0 1109947 -456.53365 -456.53365 0.00012447508 0.00021325698 -0.00031255889 0.00047272716 -456.53365 0 Loop time of 5.3997 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 = -456.529432439 -456.533645046 -456.533645046 Force two-norm initial, final = 1.01182 5.45625e-07 Force max component initial, final = 0.889531 3.86797e-07 Final line search alpha, max atom move = 1 3.86797e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5111 | 4.5111 | 4.5111 | 0.0 | 83.54 Neigh | 0.32426 | 0.32426 | 0.32426 | 0.0 | 6.01 Comm | 0.16747 | 0.16747 | 0.16747 | 0.0 | 3.10 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.00 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.02 Other | | 0.3956 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109947 -456.63778 -456.63778 -57.770375 274.19381 282.80209 -730.30703 -456.63778 0 1110000 -456.63975 -456.63975 13.632121 0.63336927 -16.363124 56.626118 -456.63975 0 1110100 -456.6398 -456.6398 -0.88630015 1.8346447 -1.2211915 -3.2723536 -456.6398 0 1110200 -456.6398 -456.6398 1.4227351 2.9496675 4.8112451 -3.4927072 -456.6398 0 1110300 -456.6398 -456.6398 0.049099916 -0.42513205 0.240296 0.3321358 -456.6398 0 1110346 -456.6398 -456.6398 0.0033435786 0.0018857934 0.010539585 -0.0023946424 -456.6398 0 Loop time of 4.19931 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 = -456.63777774 -456.639804203 -456.639804203 Force two-norm initial, final = 0.728763 1.28747e-05 Force max component initial, final = 0.597328 8.61965e-06 Final line search alpha, max atom move = 1 8.61965e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.447 | 3.447 | 3.447 | 0.0 | 82.08 Neigh | 0.34863 | 0.34863 | 0.34863 | 0.0 | 8.30 Comm | 0.046867 | 0.046867 | 0.046867 | 0.0 | 1.12 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.021248 | 0.021248 | 0.021248 | 0.0 | 0.51 Other | | 0.3354 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110346 -456.70273 -456.70273 -68.543012 -86.314113 403.5846 -522.89952 -456.70273 0 1110400 -456.7035 -456.7035 -5.4420661 -12.72435 1.7341009 -5.3359496 -456.7035 0 1110500 -456.70353 -456.70353 -3.9320076 -4.410122 -1.6791563 -5.7067444 -456.70353 0 1110600 -456.70353 -456.70353 0.11474235 0.41590428 1.0085959 -1.0802732 -456.70353 0 1110700 -456.70353 -456.70353 0.051955343 -0.28884102 0.230798 0.21390905 -456.70353 0 1110795 -456.70353 -456.70353 0.0094047527 0.0016332751 0.0065270873 0.020053896 -456.70353 0 Loop time of 4.52837 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 = -456.702729165 -456.703530276 -456.703530276 Force two-norm initial, final = 0.568119 2.24195e-05 Force max component initial, final = 0.427668 1.64034e-05 Final line search alpha, max atom move = 1 1.64034e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8207 | 3.8207 | 3.8207 | 0.0 | 84.37 Neigh | 0.28059 | 0.28059 | 0.28059 | 0.0 | 6.20 Comm | 0.084645 | 0.084645 | 0.084645 | 0.0 | 1.87 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.02 Other | | 0.3414 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110795 -456.72085 -456.72085 25.955338 -291.80012 458.82225 -89.156112 -456.72085 0 1110800 -456.72096 -456.72096 -68.104282 -135.42141 -135.3778 66.486364 -456.72096 0 1110900 -456.721 -456.721 -1.4970693 0.33798226 -5.879052 1.0498619 -456.721 0 1111000 -456.721 -456.721 -0.060864393 2.3560647 -2.3060206 -0.23263728 -456.721 0 1111100 -456.721 -456.721 1.0160764 1.6816806 0.18255938 1.1839891 -456.721 0 1111200 -456.721 -456.721 -0.094059731 -0.20355129 -0.12995351 0.051325605 -456.721 0 1111300 -456.721 -456.721 0.0083355625 0.27056611 -0.36237549 0.11681607 -456.721 0 1111400 -456.721 -456.721 0.041895427 0.10509839 0.016566161 0.0040217338 -456.721 0 1111500 -456.721 -456.721 -0.00051845315 -0.00044949398 -0.00067376354 -0.00043210194 -456.721 0 1111600 -456.721 -456.721 -6.4992916e-07 3.5545428e-05 1.5943102e-05 -5.3438318e-05 -456.721 0 1111700 -456.721 -456.721 -2.7861288e-07 -4.5361662e-07 -1.4614973e-07 -2.3607228e-07 -456.721 0 1111780 -456.721 -456.721 1.0764442e-08 6.5277601e-09 9.6513229e-09 1.6114244e-08 -456.721 0 Loop time of 9.33842 on 1 procs for 985 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 = -456.720852915 -456.72100409 -456.72100409 Force two-norm initial, final = 0.453981 2.01688e-11 Force max component initial, final = 0.375244 1.31795e-11 Final line search alpha, max atom move = 1 1.31795e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3191 | 8.3191 | 8.3191 | 0.0 | 89.08 Neigh | 0.13451 | 0.13451 | 0.13451 | 0.0 | 1.44 Comm | 0.3459 | 0.3459 | 0.3459 | 0.0 | 3.70 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.00 Modify | 0.0019004 | 0.0019004 | 0.0019004 | 0.0 | 0.02 Other | | 0.5366 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111780 -456.69615 -456.69615 17.231999 -599.95191 425.12383 226.52408 -456.69615 0 1111800 -456.69637 -456.69637 -5.5970305 5.8408923 -13.856589 -8.7753947 -456.69637 0 1111900 -456.69638 -456.69638 -1.3855961 -6.7596974 0.61689774 1.9860115 -456.69638 0 1112000 -456.69638 -456.69638 0.025773495 -0.1617886 -0.32155983 0.56066892 -456.69638 0 1112100 -456.69638 -456.69638 0.003051192 0.14913609 -0.0015099009 -0.13847261 -456.69638 0 1112200 -456.69638 -456.69638 0.00086933889 0.0091321019 -0.0071702711 0.00064618583 -456.69638 0 1112259 -456.69638 -456.69638 -6.6203216e-05 -6.7091243e-05 -5.4272114e-05 -7.7246291e-05 -456.69638 0 Loop time of 4.64915 on 1 procs for 479 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 = -456.696146525 -456.696384891 -456.696384891 Force two-norm initial, final = 0.632949 2.35624e-07 Force max component initial, final = 0.490672 6.31726e-08 Final line search alpha, max atom move = 1 6.31726e-08 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8457 | 3.8457 | 3.8457 | 0.0 | 82.72 Neigh | 0.1067 | 0.1067 | 0.1067 | 0.0 | 2.30 Comm | 0.16988 | 0.16988 | 0.16988 | 0.0 | 3.65 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.02 Other | | 0.5257 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112259 -456.63931 -456.63931 16.498083 -750.31927 320.04337 479.77015 -456.63931 0 1112300 -456.64011 -456.64011 7.8032179 35.780227 -42.127291 29.756718 -456.64011 0 1112400 -456.64013 -456.64013 -4.9731171 -2.3942279 -5.8905346 -6.6345887 -456.64013 0 1112500 -456.64013 -456.64013 1.7337433 3.354605 3.5917328 -1.745108 -456.64013 0 1112600 -456.64013 -456.64013 -1.2025634 -2.0149668 -0.99803362 -0.59468969 -456.64013 0 1112700 -456.64013 -456.64013 0.0098089266 0.0088668072 -0.032871605 0.053431578 -456.64013 0 1112800 -456.64013 -456.64013 -0.023545533 -0.039418051 -0.011438745 -0.019779804 -456.64013 0 1112900 -456.64013 -456.64013 -0.00015340948 -0.00011702077 0.00018039094 -0.00052359863 -456.64013 0 1112937 -456.64013 -456.64013 4.1178608e-05 3.965005e-05 1.333896e-05 7.0546813e-05 -456.64013 0 Loop time of 6.66938 on 1 procs for 678 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 = -456.639314326 -456.640133401 -456.640133401 Force two-norm initial, final = 0.789465 1.28773e-07 Force max component initial, final = 0.613658 5.76902e-08 Final line search alpha, max atom move = 1 5.76902e-08 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4957 | 5.4957 | 5.4957 | 0.0 | 82.40 Neigh | 0.31094 | 0.31094 | 0.31094 | 0.0 | 4.66 Comm | 0.33277 | 0.33277 | 0.33277 | 0.0 | 4.99 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.021807 | 0.021807 | 0.021807 | 0.0 | 0.33 Other | | 0.5079 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112937 -456.55844 -456.55844 162.43741 -820.97583 498.97756 809.31049 -456.55844 0 1113000 -456.56014 -456.56014 -6.9119284 -10.59707 8.6625028 -18.801218 -456.56014 0 1113100 -456.56017 -456.56017 1.1237424 1.4903109 2.8751379 -0.99422146 -456.56017 0 1113200 -456.56017 -456.56017 1.0423266 1.0290672 2.5627355 -0.46482304 -456.56017 0 1113300 -456.56017 -456.56017 0.3878087 0.7958243 0.59628687 -0.22868507 -456.56017 0 1113400 -456.56017 -456.56017 -0.030563698 -0.012861101 -0.043120641 -0.035709352 -456.56017 0 1113500 -456.56017 -456.56017 -2.625076e-06 -7.9145332e-05 4.2574796e-05 2.8695308e-05 -456.56017 0 1113582 -456.56017 -456.56017 -1.3157928e-07 -4.4925137e-07 -7.5855049e-07 8.1306403e-07 -456.56017 0 Loop time of 6.83815 on 1 procs for 645 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 = -456.55843765 -456.560170523 -456.560170523 Force two-norm initial, final = 1.05209 3.04273e-09 Force max component initial, final = 0.671454 6.64905e-10 Final line search alpha, max atom move = 1 6.64905e-10 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6279 | 5.6279 | 5.6279 | 0.0 | 82.30 Neigh | 0.34278 | 0.34278 | 0.34278 | 0.0 | 5.01 Comm | 0.2314 | 0.2314 | 0.2314 | 0.0 | 3.38 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0012705 | 0.0012705 | 0.0012705 | 0.0 | 0.02 Other | | 0.6346 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113582 -456.46355 -456.46355 196.96999 -829.26016 472.74021 947.42992 -456.46355 0 1113600 -456.46556 -456.46556 -61.154394 -164.3016 -8.1203036 -11.041276 -456.46556 0 1113700 -456.46579 -456.46579 -10.68078 -6.0165265 -3.6231097 -22.402704 -456.46579 0 1113800 -456.46579 -456.46579 0.46685774 0.35944731 0.28449342 0.75663248 -456.46579 0 1113900 -456.46579 -456.46579 -0.18894981 -0.41221323 0.20876653 -0.36340272 -456.46579 0 1114000 -456.46579 -456.46579 0.0006736991 0.00084234638 8.3657167e-05 0.0010950938 -456.46579 0 1114064 -456.46579 -456.46579 1.3472843e-05 -1.2070572e-05 2.7663145e-05 2.4825955e-05 -456.46579 0 Loop time of 5.83369 on 1 procs for 482 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.463551216 -456.465787078 -456.465787078 Force two-norm initial, final = 1.13077 1.29152e-07 Force max component initial, final = 0.774953 2.56099e-08 Final line search alpha, max atom move = 1 2.56099e-08 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6564 | 4.6564 | 4.6564 | 0.0 | 79.82 Neigh | 0.29498 | 0.29498 | 0.29498 | 0.0 | 5.06 Comm | 0.18913 | 0.18913 | 0.18913 | 0.0 | 3.24 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.02 Other | | 0.692 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114064 -456.36541 -456.36541 208.55008 -781.6063 426.71252 980.54402 -456.36541 0 1114100 -456.36761 -456.36761 23.274405 12.837455 44.894926 12.090834 -456.36761 0 1114200 -456.36771 -456.36771 -6.2313331 -6.1528362 -5.7035886 -6.8375745 -456.36771 0 1114300 -456.36771 -456.36771 0.3619014 -0.8740903 2.6079854 -0.64819091 -456.36771 0 1114400 -456.36771 -456.36771 -0.0053083465 0.54731115 -1.099469 0.53623278 -456.36771 0 1114500 -456.36771 -456.36771 0.039777113 0.014291588 0.10715327 -0.0021135177 -456.36771 0 1114600 -456.36771 -456.36771 1.5310651e-05 -1.8168263e-05 2.9082989e-05 3.5017228e-05 -456.36771 0 1114700 -456.36771 -456.36771 -6.7772459e-07 -6.2637356e-07 -1.01215e-06 -3.9465023e-07 -456.36771 0 1114756 -456.36771 -456.36771 -4.2092818e-09 2.4265951e-08 -9.6824227e-08 5.9930431e-08 -456.36771 0 Loop time of 7.58095 on 1 procs for 692 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 = -456.365408597 -456.367710173 -456.367710173 Force two-norm initial, final = 1.11619 1.05426e-10 Force max component initial, final = 0.802135 7.92037e-11 Final line search alpha, max atom move = 1 7.92037e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8498 | 6.8498 | 6.8498 | 0.0 | 90.36 Neigh | 0.15808 | 0.15808 | 0.15808 | 0.0 | 2.09 Comm | 0.13915 | 0.13915 | 0.13915 | 0.0 | 1.84 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.001364 | 0.001364 | 0.001364 | 0.0 | 0.02 Other | | 0.4323 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114756 -456.27402 -456.27402 260.07591 -527.44662 366.39005 941.2843 -456.27402 0 1114800 -456.27597 -456.27597 -25.56309 -6.9807808 -52.689256 -17.019232 -456.27597 0 1114900 -456.27605 -456.27605 -1.1901234 -0.032172679 -5.1913331 1.6531357 -456.27605 0 1115000 -456.27605 -456.27605 -0.0069270311 0.0049416561 0.0083241562 -0.034046905 -456.27605 0 1115100 -456.27605 -456.27605 -0.0047533101 -0.010291765 -0.0010503901 -0.0029177753 -456.27605 0 1115200 -456.27605 -456.27605 3.8721015e-07 1.4852163e-05 1.2374213e-05 -2.6064745e-05 -456.27605 0 1115300 -456.27605 -456.27605 -2.0688782e-08 -6.9917626e-09 9.5193921e-09 -6.4593975e-08 -456.27605 0 1115400 -456.27605 -456.27605 1.7287406e-09 1.1009359e-08 -2.28317e-09 -3.5399666e-09 -456.27605 0 1115437 -456.27605 -456.27605 8.4886662e-10 5.4829456e-10 1.1456489e-09 8.5265638e-10 -456.27605 0 Loop time of 6.71639 on 1 procs for 681 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 = -456.27401874 -456.276046495 -456.276046495 Force two-norm initial, final = 0.966426 2.68534e-12 Force max component initial, final = 0.770117 9.37352e-13 Final line search alpha, max atom move = 1 9.37352e-13 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7683 | 5.7683 | 5.7683 | 0.0 | 85.88 Neigh | 0.26822 | 0.26822 | 0.26822 | 0.0 | 3.99 Comm | 0.21914 | 0.21914 | 0.21914 | 0.0 | 3.26 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0013657 | 0.0013657 | 0.0013657 | 0.0 | 0.02 Other | | 0.459 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 57 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115437 -456.19623 -456.19623 169.88049 -573.01793 294.20038 788.45902 -456.19623 0 1115500 -456.19762 -456.19762 -3.1328147 -21.714234 -6.8901844 19.205974 -456.19762 0 1115600 -456.19764 -456.19764 4.525137 6.3375752 4.1105449 3.1272908 -456.19764 0 1115700 -456.19764 -456.19764 -2.9450662 -1.085809 -4.0401851 -3.7092045 -456.19764 0 1115800 -456.19764 -456.19764 0.16692418 0.13881218 0.26154609 0.10041426 -456.19764 0 1115900 -456.19764 -456.19764 0.0025732085 0.0021578221 0.002606599 0.0029552045 -456.19764 0 1116000 -456.19764 -456.19764 5.9721111e-05 -5.3573172e-05 -7.0877269e-05 0.00030361377 -456.19764 0 1116100 -456.19764 -456.19764 4.2654234e-06 -9.4009746e-07 1.0521529e-05 3.2148383e-06 -456.19764 0 1116200 -456.19764 -456.19764 -2.5709479e-08 -5.8350745e-08 -1.6483283e-08 -2.2944098e-09 -456.19764 0 1116274 -456.19764 -456.19764 -8.1985132e-09 -1.7180213e-09 3.1268885e-09 -2.6004407e-08 -456.19764 0 Loop time of 8.17072 on 1 procs for 837 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 = -456.19622672 -456.197641375 -456.197641375 Force two-norm initial, final = 0.859391 2.82641e-11 Force max component initial, final = 0.645185 2.12772e-11 Final line search alpha, max atom move = 1 2.12772e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7934 | 6.7934 | 6.7934 | 0.0 | 83.14 Neigh | 0.20731 | 0.20731 | 0.20731 | 0.0 | 2.54 Comm | 0.37385 | 0.37385 | 0.37385 | 0.0 | 4.58 Output | 0.016691 | 0.016691 | 0.016691 | 0.0 | 0.20 Modify | 0.062852 | 0.062852 | 0.062852 | 0.0 | 0.77 Other | | 0.7167 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116274 -456.13598 -456.13598 102.6603 -462.69846 177.2508 593.42856 -456.13598 0 1116300 -456.13671 -456.13671 -0.22788285 42.254115 -80.492107 37.554343 -456.13671 0 1116400 -456.13676 -456.13676 5.0515936 7.5737926 7.9146069 -0.33361868 -456.13676 0 1116500 -456.13677 -456.13677 -2.0574759 -3.7940585 0.60711626 -2.9854854 -456.13677 0 1116600 -456.13677 -456.13677 0.61290685 1.7318147 0.32634947 -0.21944361 -456.13677 0 1116700 -456.13677 -456.13677 0.033695972 0.099118531 0.028034069 -0.026064683 -456.13677 0 1116752 -456.13677 -456.13677 4.9414446e-05 -0.00011763917 -0.00087421414 0.0011400966 -456.13677 0 Loop time of 4.74138 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 = -456.135975278 -456.136766949 -456.136766949 Force two-norm initial, final = 0.651837 1.91485e-06 Force max component initial, final = 0.485647 9.32953e-07 Final line search alpha, max atom move = 1 9.32953e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9803 | 3.9803 | 3.9803 | 0.0 | 83.95 Neigh | 0.21748 | 0.21748 | 0.21748 | 0.0 | 4.59 Comm | 0.1056 | 0.1056 | 0.1056 | 0.0 | 2.23 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.02 Other | | 0.4369 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116752 -456.09778 -456.09778 -39.376934 -308.76345 85.406686 105.22596 -456.09778 0 1116800 -456.09802 -456.09802 4.6086698 -5.8161105 3.4756757 16.166444 -456.09802 0 1116900 -456.09803 -456.09803 -3.541515 -5.8987981 -4.725589 -0.00015808703 -456.09803 0 1117000 -456.09804 -456.09804 -4.0073446 -2.4886655 -3.3318638 -6.2015044 -456.09804 0 1117100 -456.09804 -456.09804 0.33602694 -0.010493539 0.15581562 0.86275875 -456.09804 0 1117200 -456.09804 -456.09804 -0.14248722 0.22538147 -0.20087601 -0.45196711 -456.09804 0 1117285 -456.09804 -456.09804 -0.0085679636 -0.015240413 -0.0091241142 -0.0013393636 -456.09804 0 Loop time of 5.30867 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 = -456.097784309 -456.098038232 -456.098038232 Force two-norm initial, final = 0.290473 1.99498e-05 Force max component initial, final = 0.252702 1.24742e-05 Final line search alpha, max atom move = 1 1.24742e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0215 | 4.0215 | 4.0215 | 0.0 | 75.75 Neigh | 0.31949 | 0.31949 | 0.31949 | 0.0 | 6.02 Comm | 0.30931 | 0.30931 | 0.30931 | 0.0 | 5.83 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.02 Other | | 0.6572 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117285 -456.08306 -456.08306 36.866771 -68.560921 44.674148 134.48708 -456.08306 0 1117300 -456.08309 -456.08309 6.8951244 -11.584728 31.352387 0.91771428 -456.08309 0 1117400 -456.0831 -456.0831 -6.0906258 -10.084077 -8.0143288 -0.17347134 -456.0831 0 1117500 -456.0831 -456.0831 -0.084588492 -0.10313472 -0.14841665 -0.0022141069 -456.0831 0 1117600 -456.0831 -456.0831 0.017418166 -0.010409065 0.037423983 0.025239582 -456.0831 0 1117700 -456.0831 -456.0831 3.4673168e-05 0.0003731462 -0.00020532137 -6.3805326e-05 -456.0831 0 1117800 -456.0831 -456.0831 1.2362679e-07 -1.5122475e-07 4.178623e-07 1.0424284e-07 -456.0831 0 1117801 -456.0831 -456.0831 -1.5942696e-07 -1.6714564e-07 -1.53709e-07 -1.5742624e-07 -456.0831 0 Loop time of 4.91706 on 1 procs for 516 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.083057467 -456.083102952 -456.083102952 Force two-norm initial, final = 0.133891 2.98016e-10 Force max component initial, final = 0.110067 1.36802e-10 Final line search alpha, max atom move = 1 1.36802e-10 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1152 | 4.1152 | 4.1152 | 0.0 | 83.69 Neigh | 0.024651 | 0.024651 | 0.024651 | 0.0 | 0.50 Comm | 0.191 | 0.191 | 0.191 | 0.0 | 3.88 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.02 Other | | 0.5849 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117801 -456.09208 -456.09208 -170.6378 -10.30636 -44.252808 -457.35425 -456.09208 0 1117900 -456.09228 -456.09228 -7.0605037 0.88580692 -0.17225114 -21.895067 -456.09228 0 1118000 -456.09229 -456.09229 -0.61105624 -5.7574204 -2.1565362 6.0807879 -456.09229 0 1118100 -456.09229 -456.09229 0.37984224 0.069304531 0.36395734 0.70626486 -456.09229 0 1118200 -456.09229 -456.09229 0.0013628602 0.00079652671 0.0024084691 0.00088358461 -456.09229 0 1118300 -456.09229 -456.09229 4.6479807e-07 -3.6282759e-05 2.8743913e-05 8.9332404e-06 -456.09229 0 1118400 -456.09229 -456.09229 -8.2471034e-07 -1.5255561e-06 -1.2982512e-06 3.4967635e-07 -456.09229 0 1118483 -456.09229 -456.09229 -3.9965792e-08 -1.5571033e-07 3.5386569e-08 4.2638342e-10 -456.09229 0 Loop time of 6.74788 on 1 procs for 682 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.092082583 -456.092288796 -456.092288796 Force two-norm initial, final = 0.380061 1.32132e-10 Force max component initial, final = 0.374316 1.27426e-10 Final line search alpha, max atom move = 1 1.27426e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5503 | 5.5503 | 5.5503 | 0.0 | 82.25 Neigh | 0.26385 | 0.26385 | 0.26385 | 0.0 | 3.91 Comm | 0.21952 | 0.21952 | 0.21952 | 0.0 | 3.25 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0013626 | 0.0013626 | 0.0013626 | 0.0 | 0.02 Other | | 0.7126 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118483 -456.12663 -456.12663 -67.879964 341.923 -123.82591 -421.73698 -456.12663 0 1118500 -456.12696 -456.12696 -8.0681698 14.484971 16.758846 -55.448327 -456.12696 0 1118600 -456.12703 -456.12703 -1.0540403 -2.188945 0.2260108 -1.1991866 -456.12703 0 1118700 -456.12703 -456.12703 1.7724063 1.6475785 2.0517432 1.6178972 -456.12703 0 1118800 -456.12703 -456.12703 0.86124784 1.0114419 1.1759663 0.39633531 -456.12703 0 1118900 -456.12703 -456.12703 0.10095179 0.12419965 0.048842616 0.1298131 -456.12703 0 1119000 -456.12703 -456.12703 0.0029033267 0.0039186797 -0.0059493002 0.010740601 -456.12703 0 1119100 -456.12703 -456.12703 -5.6716275e-06 -1.1564474e-05 -1.8745699e-05 1.329529e-05 -456.12703 0 1119200 -456.12703 -456.12703 8.8541107e-09 -3.1384873e-07 8.9544532e-07 -5.5503426e-07 -456.12703 0 1119274 -456.12703 -456.12703 -9.8451806e-09 -2.0217645e-08 -7.8093325e-09 -1.5085641e-09 -456.12703 0 Loop time of 7.61449 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 = -456.12662521 -456.127029896 -456.127029896 Force two-norm initial, final = 0.467422 5.30792e-11 Force max component initial, final = 0.345131 1.65425e-11 Final line search alpha, max atom move = 1 1.65425e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5426 | 6.5426 | 6.5426 | 0.0 | 85.92 Neigh | 0.14275 | 0.14275 | 0.14275 | 0.0 | 1.87 Comm | 0.17834 | 0.17834 | 0.17834 | 0.0 | 2.34 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0015483 | 0.0015483 | 0.0015483 | 0.0 | 0.02 Other | | 0.749 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119274 -456.18531 -456.18531 -215.58023 341.49629 -251.41608 -736.82091 -456.18531 0 1119300 -456.18621 -456.18621 -54.952187 -119.62075 -33.708941 -11.526868 -456.18621 0 1119400 -456.18636 -456.18636 2.8106459 1.411379 2.6457098 4.3748491 -456.18636 0 1119500 -456.18637 -456.18637 -1.8304839 -2.6101264 0.41506581 -3.296391 -456.18637 0 1119600 -456.18637 -456.18637 -0.49003731 -0.58971356 -0.44458942 -0.43580895 -456.18637 0 1119700 -456.18637 -456.18637 -0.0020217324 -0.00074294986 -0.0033725584 -0.0019496891 -456.18637 0 1119800 -456.18637 -456.18637 0.00011741901 0.0001251358 0.0009608708 -0.00073374957 -456.18637 0 1119843 -456.18637 -456.18637 -0.00033370255 -0.00019131472 -0.00055583685 -0.00025395607 -456.18637 0 Loop time of 5.70595 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 = -456.185312561 -456.186366594 -456.186366594 Force two-norm initial, final = 0.716045 5.28325e-07 Force max component initial, final = 0.602942 4.54816e-07 Final line search alpha, max atom move = 1 4.54816e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5515 | 4.5515 | 4.5515 | 0.0 | 79.77 Neigh | 0.37761 | 0.37761 | 0.37761 | 0.0 | 6.62 Comm | 0.15309 | 0.15309 | 0.15309 | 0.0 | 2.68 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 0.02 Other | | 0.6223 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119843 -456.26241 -456.26241 -93.760034 658.82742 -252.50797 -687.59955 -456.26241 0 1119900 -456.26372 -456.26372 -20.413232 -11.993648 -42.498438 -6.7476113 -456.26372 0 1120000 -456.26377 -456.26377 -9.7761743 -12.976221 -8.9694555 -7.3828465 -456.26377 0 1120100 -456.26378 -456.26378 -1.3961397 -0.1367388 -1.1881273 -2.8635532 -456.26378 0 1120200 -456.26378 -456.26378 -0.029468101 0.9271182 0.38049705 -1.3960196 -456.26378 0 1120300 -456.26378 -456.26378 -0.0025213979 0.0014348945 -0.0055589225 -0.0034401658 -456.26378 0 1120387 -456.26378 -456.26378 2.2548896e-05 -2.1727514e-05 6.7752459e-05 2.1621743e-05 -456.26378 0 Loop time of 5.48105 on 1 procs for 544 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 = -456.26241091 -456.263778139 -456.263778139 Force two-norm initial, final = 0.83159 6.28389e-08 Force max component initial, final = 0.562588 5.5435e-08 Final line search alpha, max atom move = 1 5.5435e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3702 | 4.3702 | 4.3702 | 0.0 | 79.73 Neigh | 0.40114 | 0.40114 | 0.40114 | 0.0 | 7.32 Comm | 0.15202 | 0.15202 | 0.15202 | 0.0 | 2.77 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.02 Other | | 0.5564 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25149 ave 25149 max 25149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25149 Ave neighs/atom = 216.802 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120387 -456.35353 -456.35353 -185.87394 597.86938 -322.73399 -832.75721 -456.35353 0 1120400 -456.35506 -456.35506 -9.946837 48.595574 -42.512978 -35.923108 -456.35506 0 1120500 -456.35538 -456.35538 0.54959059 3.7525964 0.96934161 -3.0731662 -456.35538 0 1120600 -456.35538 -456.35538 -1.3614132 -0.73238353 -1.2240057 -2.1278504 -456.35538 0 1120700 -456.35538 -456.35538 -0.38945552 0.3020552 -0.99543211 -0.47498965 -456.35538 0 1120800 -456.35538 -456.35538 -0.089274582 0.21209442 -0.3655319 -0.11438626 -456.35538 0 1120900 -456.35538 -456.35538 -0.0044997326 0.0012521462 0.0037771931 -0.018528537 -456.35538 0 1121000 -456.35538 -456.35538 -0.0051117353 -0.008299102 -0.00032268805 -0.0067134158 -456.35538 0 1121053 -456.35538 -456.35538 0.00011944831 0.00023269604 -0.0011375914 0.0012632403 -456.35538 0 Loop time of 6.60535 on 1 procs for 666 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.353528542 -456.35538318 -456.35538318 Force two-norm initial, final = 0.912589 1.43215e-06 Force max component initial, final = 0.681283 1.03356e-06 Final line search alpha, max atom move = 1 1.03356e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5268 | 5.5268 | 5.5268 | 0.0 | 83.67 Neigh | 0.25849 | 0.25849 | 0.25849 | 0.0 | 3.91 Comm | 0.15792 | 0.15792 | 0.15792 | 0.0 | 2.39 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0013247 | 0.0013247 | 0.0013247 | 0.0 | 0.02 Other | | 0.6605 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121053 -456.45172 -456.45172 -294.33652 743.51834 -420.04017 -1206.4877 -456.45172 0 1121100 -456.45441 -456.45441 -8.3564305 -17.97577 1.3377926 -8.4313144 -456.45441 0 1121200 -456.4546 -456.4546 -4.012258 0.63597235 -2.8374677 -9.8352787 -456.4546 0 1121300 -456.45461 -456.45461 1.1749032 1.4178262 5.6485869 -3.5417036 -456.45461 0 1121400 -456.45461 -456.45461 1.4646689 2.0921476 1.9034485 0.39841053 -456.45461 0 1121500 -456.45461 -456.45461 -0.091166757 -0.30002902 -0.24361382 0.27014257 -456.45461 0 1121600 -456.45461 -456.45461 0.0019203086 0.22193031 0.18195373 -0.39812311 -456.45461 0 1121700 -456.45461 -456.45461 -0.13101143 -0.16124923 -0.12937919 -0.10240587 -456.45461 0 1121800 -456.45461 -456.45461 -0.0082490653 -0.022039761 0.07720297 -0.079910405 -456.45461 0 1121900 -456.45461 -456.45461 -0.00015708215 0.00057626526 -0.00032187678 -0.00072563493 -456.45461 0 1122000 -456.45461 -456.45461 -1.4024247e-06 -1.0785537e-06 -2.0343936e-06 -1.0943269e-06 -456.45461 0 1122100 -456.45461 -456.45461 -1.4232883e-07 -1.8774891e-07 -1.4818473e-07 -9.1052847e-08 -456.45461 0 1122125 -456.45461 -456.45461 -9.9034261e-10 -1.1824202e-09 -1.9804996e-09 1.9189199e-10 -456.45461 0 Loop time of 10.3661 on 1 procs for 1072 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 = -456.451715067 -456.454608751 -456.454608751 Force two-norm initial, final = 1.23873 6.05379e-12 Force max component initial, final = 0.986914 1.62003e-12 Final line search alpha, max atom move = 1 1.62003e-12 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.467 | 8.467 | 8.467 | 0.0 | 81.68 Neigh | 0.30243 | 0.30243 | 0.30243 | 0.0 | 2.92 Comm | 0.45171 | 0.45171 | 0.45171 | 0.0 | 4.36 Output | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.00 Modify | 0.022498 | 0.022498 | 0.022498 | 0.0 | 0.22 Other | | 1.122 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122125 -456.54872 -456.54872 -351.92585 708.00022 -506.01721 -1257.7606 -456.54872 0 1122200 -456.55159 -456.55159 11.605144 -2.0702731 30.351745 6.533961 -456.55159 0 1122300 -456.55169 -456.55169 2.0360086 2.3965555 -5.6978351 9.4093056 -456.55169 0 1122400 -456.5517 -456.5517 4.7460178 3.3321342 3.1897363 7.7161828 -456.5517 0 1122500 -456.5517 -456.5517 0.14785333 1.0539513 -0.38129445 -0.22909689 -456.5517 0 1122600 -456.5517 -456.5517 0.49415568 0.52606666 1.4959782 -0.53957782 -456.5517 0 1122700 -456.5517 -456.5517 -0.14832796 -0.41791462 0.11178894 -0.1388582 -456.5517 0 1122800 -456.5517 -456.5517 -0.085845263 -0.079380956 -0.088188778 -0.089966055 -456.5517 0 1122900 -456.5517 -456.5517 8.15844e-06 -0.00022974855 0.00011897277 0.0001352511 -456.5517 0 1123000 -456.5517 -456.5517 -7.4206827e-08 2.4916683e-07 -2.2042577e-07 -2.5136154e-07 -456.5517 0 1123100 -456.5517 -456.5517 3.8612053e-09 -1.3729333e-09 -7.283973e-09 2.0240522e-08 -456.5517 0 1123132 -456.5517 -456.5517 -1.1624846e-08 -1.8592767e-08 -1.0874331e-08 -5.4074406e-09 -456.5517 0 Loop time of 9.95798 on 1 procs for 1007 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.548716548 -456.551697907 -456.551697907 Force two-norm initial, final = 1.27911 1.97176e-11 Force max component initial, final = 1.02867 1.51982e-11 Final line search alpha, max atom move = 1 1.51982e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3807 | 8.3807 | 8.3807 | 0.0 | 84.16 Neigh | 0.46334 | 0.46334 | 0.46334 | 0.0 | 4.65 Comm | 0.45186 | 0.45186 | 0.45186 | 0.0 | 4.54 Output | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.00 Modify | 0.0019476 | 0.0019476 | 0.0019476 | 0.0 | 0.02 Other | | 0.6597 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123132 -456.63272 -456.63272 -165.23334 794.27018 -498.7687 -791.20151 -456.63272 0 1123200 -456.63436 -456.63436 1.845755 4.3549753 -4.2158095 5.3980992 -456.63436 0 1123300 -456.63441 -456.63441 -0.15359687 -0.23842282 -0.28873446 0.066366681 -456.63441 0 1123400 -456.63441 -456.63441 -0.034358753 -0.49067756 0.67990538 -0.29230408 -456.63441 0 1123500 -456.63441 -456.63441 0.057511381 0.01497085 0.12061003 0.036953267 -456.63441 0 1123600 -456.63441 -456.63441 0.040936806 0.036975385 0.063130079 0.022704955 -456.63441 0 1123700 -456.63441 -456.63441 0.00028798297 0.0014969272 -0.0011386798 0.00050570145 -456.63441 0 1123733 -456.63441 -456.63441 -0.0017487267 -0.00092350073 -0.0014872918 -0.0028353875 -456.63441 0 Loop time of 5.97173 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.632715207 -456.634406036 -456.634406036 Force two-norm initial, final = 1.02674 2.73175e-06 Force max component initial, final = 0.64946 2.31872e-06 Final line search alpha, max atom move = 1 2.31872e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2268 | 5.2268 | 5.2268 | 0.0 | 87.53 Neigh | 0.25643 | 0.25643 | 0.25643 | 0.0 | 4.29 Comm | 0.13792 | 0.13792 | 0.13792 | 0.0 | 2.31 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.02 Other | | 0.3492 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123733 -456.69068 -456.69068 -82.167461 662.23801 -374.49173 -534.24866 -456.69068 0 1123800 -456.6915 -456.6915 21.004767 32.123095 12.975217 17.915988 -456.6915 0 1123900 -456.69152 -456.69152 1.5680061 2.7601778 -3.2598824 5.2037229 -456.69152 0 1124000 -456.69152 -456.69152 1.2205328 -0.14311964 3.9650581 -0.16033988 -456.69152 0 1124100 -456.69152 -456.69152 0.1249963 0.034960768 0.3155704 0.024457721 -456.69152 0 1124200 -456.69152 -456.69152 -0.047511635 -0.067486756 -0.025552378 -0.04949577 -456.69152 0 1124300 -456.69152 -456.69152 -0.00079958816 0.0087256912 -0.0078900029 -0.0032344528 -456.69152 0 1124359 -456.69152 -456.69152 0.00033129599 -0.00040730044 0.00057822474 0.00082296369 -456.69152 0 Loop time of 6.15084 on 1 procs for 626 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 = -456.690680441 -456.69151742 -456.69151742 Force two-norm initial, final = 0.774859 1.19655e-06 Force max component initial, final = 0.541445 6.72923e-07 Final line search alpha, max atom move = 1 6.72923e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1917 | 5.1917 | 5.1917 | 0.0 | 84.41 Neigh | 0.26242 | 0.26242 | 0.26242 | 0.0 | 4.27 Comm | 0.19165 | 0.19165 | 0.19165 | 0.0 | 3.12 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.042099 | 0.042099 | 0.042099 | 0.0 | 0.68 Other | | 0.4627 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124359 -456.71301 -456.71301 51.216054 722.66552 -456.13977 -112.87759 -456.71301 0 1124400 -456.71323 -456.71323 16.231557 33.811225 6.7538605 8.1295843 -456.71323 0 1124500 -456.71324 -456.71324 7.1947813 11.455518 5.80822 4.3206057 -456.71324 0 1124600 -456.71325 -456.71325 -1.1821327 -1.0040115 1.7843563 -4.326743 -456.71325 0 1124700 -456.71325 -456.71325 -0.10321578 0.61292346 -0.063118442 -0.85945235 -456.71325 0 1124800 -456.71325 -456.71325 -0.026361683 -0.065079725 0.23767155 -0.25167687 -456.71325 0 1124900 -456.71325 -456.71325 -0.0023424858 0.0064238504 -0.026022625 0.012571317 -456.71325 0 1125000 -456.71325 -456.71325 -0.00045227181 -0.00088232636 0.00035247608 -0.00082696515 -456.71325 0 1125100 -456.71325 -456.71325 -5.1333802e-05 -6.3838461e-05 -4.0252482e-05 -4.9910464e-05 -456.71325 0 1125129 -456.71325 -456.71325 1.4876196e-07 1.1047031e-07 1.2132723e-07 2.1448834e-07 -456.71325 0 Loop time of 7.39121 on 1 procs for 770 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.713008587 -456.713246868 -456.713246868 Force two-norm initial, final = 0.707215 4.42864e-10 Force max component initial, final = 0.59082 1.75369e-10 Final line search alpha, max atom move = 1 1.75369e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3407 | 6.3407 | 6.3407 | 0.0 | 85.79 Neigh | 0.20594 | 0.20594 | 0.20594 | 0.0 | 2.79 Comm | 0.19812 | 0.19812 | 0.19812 | 0.0 | 2.68 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.00 Modify | 0.021882 | 0.021882 | 0.021882 | 0.0 | 0.30 Other | | 0.6242 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125129 -456.69108 -456.69108 44.969462 399.28485 -480.55409 216.17762 -456.69108 0 1125200 -456.69126 -456.69126 2.6658913 4.5580072 1.7189684 1.7206984 -456.69126 0 1125300 -456.69126 -456.69126 0.081167908 0.26545161 0.60892047 -0.63086835 -456.69126 0 1125400 -456.69126 -456.69126 -0.26478359 -0.60542061 0.084572643 -0.27350281 -456.69126 0 1125500 -456.69126 -456.69126 0.018522329 -0.078298 0.10655851 0.027306477 -456.69126 0 1125504 -456.69126 -456.69126 -0.0022206306 -0.0030022417 -5.0434643e-05 -0.0036092154 -456.69126 0 Loop time of 3.5835 on 1 procs for 375 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.691075541 -456.691261594 -456.691261594 Force two-norm initial, final = 0.544422 1.3606e-05 Force max component initial, final = 0.392891 2.95072e-06 Final line search alpha, max atom move = 1 2.95072e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9695 | 2.9695 | 2.9695 | 0.0 | 82.87 Neigh | 0.13271 | 0.13271 | 0.13271 | 0.0 | 3.70 Comm | 0.17946 | 0.17946 | 0.17946 | 0.0 | 5.01 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.02 Other | | 0.3009 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125504 -456.62205 -456.62205 76.741199 84.438995 -444.28973 590.07433 -456.62205 0 1125600 -456.62307 -456.62307 -1.4709847 -4.8710862 2.4037017 -1.9455697 -456.62307 0 1125700 -456.62308 -456.62308 0.57974579 0.67187793 -0.44933446 1.5166939 -456.62308 0 1125800 -456.62308 -456.62308 0.50349935 0.42699942 0.03039704 1.0531016 -456.62308 0 1125900 -456.62308 -456.62308 -0.074014861 -0.31887086 -0.13220731 0.22903359 -456.62308 0 1126000 -456.62308 -456.62308 -0.073472035 -0.075121232 -0.099720882 -0.045573991 -456.62308 0 1126100 -456.62308 -456.62308 -0.011585861 0.058286196 -0.065498421 -0.027545357 -456.62308 0 1126200 -456.62308 -456.62308 -0.0035154094 -0.021136725 0.019651202 -0.0090607047 -456.62308 0 1126300 -456.62308 -456.62308 -1.9868125e-05 -2.0310418e-05 -2.0322917e-05 -1.897104e-05 -456.62308 0 1126400 -456.62308 -456.62308 2.3255206e-09 1.6414733e-09 1.0094406e-09 4.325648e-09 -456.62308 0 1126434 -456.62308 -456.62308 1.2517728e-08 2.5908718e-09 1.1997312e-08 2.2965e-08 -456.62308 0 Loop time of 9.00196 on 1 procs for 930 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.622048339 -456.623082646 -456.623082646 Force two-norm initial, final = 0.635447 2.39871e-11 Force max component initial, final = 0.482445 1.8774e-11 Final line search alpha, max atom move = 1 1.8774e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1693 | 7.1693 | 7.1693 | 0.0 | 79.64 Neigh | 0.26465 | 0.26465 | 0.26465 | 0.0 | 2.94 Comm | 0.35836 | 0.35836 | 0.35836 | 0.0 | 3.98 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.0018182 | 0.0018182 | 0.0018182 | 0.0 | 0.02 Other | | 1.207 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126434 -456.50869 -456.50869 263.61857 -180.20069 -375.59588 1346.6523 -456.50869 0 1126500 -456.51201 -456.51201 -41.684032 -79.937668 27.190207 -72.304635 -456.51201 0 1126600 -456.51214 -456.51214 1.3482137 -6.9363728 5.6247238 5.3562901 -456.51214 0 1126700 -456.51214 -456.51214 -6.970084 -0.93847825 -9.5857503 -10.386024 -456.51214 0 1126800 -456.51215 -456.51215 -0.76667991 0.17950709 -2.42887 -0.050676847 -456.51215 0 1126900 -456.51215 -456.51215 -0.27782151 -0.29439277 0.12107935 -0.66015112 -456.51215 0 1127000 -456.51215 -456.51215 -0.15600313 -0.15327209 0.057273476 -0.37201076 -456.51215 0 1127065 -456.51215 -456.51215 -0.016021172 -0.05358276 -0.071386075 0.076905318 -456.51215 0 Loop time of 6.39244 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 = -456.508691175 -456.512145871 -456.512145871 Force two-norm initial, final = 1.19431 0.000101392 Force max component initial, final = 1.10107 6.28678e-05 Final line search alpha, max atom move = 1 6.28678e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3393 | 5.3393 | 5.3393 | 0.0 | 83.52 Neigh | 0.40892 | 0.40892 | 0.40892 | 0.0 | 6.40 Comm | 0.19484 | 0.19484 | 0.19484 | 0.0 | 3.05 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0012677 | 0.0012677 | 0.0012677 | 0.0 | 0.02 Other | | 0.4479 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127065 -456.36044 -456.36044 310.06841 -285.50707 -263.74926 1479.4616 -456.36044 0 1127100 -456.36572 -456.36572 -78.285063 -14.980635 -113.49675 -106.37781 -456.36572 0 1127200 -456.36604 -456.36604 -9.2983486 -19.387701 5.645599 -14.152944 -456.36604 0 1127300 -456.36604 -456.36604 2.5262103 3.8835146 0.23680541 3.4583111 -456.36604 0 1127400 -456.36604 -456.36604 -0.88256639 -0.29660982 -0.47905874 -1.8720306 -456.36604 0 1127500 -456.36604 -456.36604 0.028352427 0.069937504 0.047488655 -0.032368877 -456.36604 0 1127600 -456.36604 -456.36604 0.0093055492 0.019844343 -0.022547657 0.030619962 -456.36604 0 1127611 -456.36604 -456.36604 -0.013452038 -0.019875739 0.044717214 -0.065197588 -456.36604 0 Loop time of 5.60252 on 1 procs for 546 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 = -456.360435429 -456.366042401 -456.366042401 Force two-norm initial, final = 1.31604 6.86342e-05 Force max component initial, final = 1.20985 5.33066e-05 Final line search alpha, max atom move = 1 5.33066e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4459 | 4.4459 | 4.4459 | 0.0 | 79.36 Neigh | 0.50298 | 0.50298 | 0.50298 | 0.0 | 8.98 Comm | 0.19405 | 0.19405 | 0.19405 | 0.0 | 3.46 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.02 Other | | 0.4583 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25120 ave 25120 max 25120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25120 Ave neighs/atom = 216.552 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127611 -456.19053 -456.19053 423.16648 -349.1729 -194.808 1813.4803 -456.19053 0 1127700 -456.19765 -456.19765 37.691964 12.280737 70.242744 30.552412 -456.19765 0 1127800 -456.19772 -456.19772 -2.1903623 -0.7234227 -8.5286778 2.6810136 -456.19772 0 1127900 -456.19772 -456.19772 1.7076035 2.7236806 1.015216 1.3839138 -456.19772 0 1128000 -456.19772 -456.19772 2.3578267 4.5586653 2.3143288 0.20048606 -456.19772 0 1128100 -456.19772 -456.19772 0.14259777 0.11190459 0.18240426 0.13348445 -456.19772 0 1128200 -456.19772 -456.19772 -0.11191112 -0.092624468 -0.11366604 -0.12944286 -456.19772 0 1128300 -456.19772 -456.19772 0.061745909 0.076267267 0.047911927 0.061058532 -456.19772 0 1128400 -456.19772 -456.19772 0.00033959682 -0.0015043065 0.0012187162 0.0013043808 -456.19772 0 1128500 -456.19772 -456.19772 6.2367225e-06 -6.7416552e-06 1.8389652e-05 7.0621702e-06 -456.19772 0 1128540 -456.19772 -456.19772 3.6683625e-07 4.2111104e-07 3.0326601e-07 3.7613171e-07 -456.19772 0 Loop time of 9.13633 on 1 procs for 929 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 = -456.190527313 -456.197717818 -456.197717818 Force two-norm initial, final = 1.59414 7.43603e-10 Force max component initial, final = 1.48341 3.44631e-10 Final line search alpha, max atom move = 1 3.44631e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5112 | 7.5112 | 7.5112 | 0.0 | 82.21 Neigh | 0.42483 | 0.42483 | 0.42483 | 0.0 | 4.65 Comm | 0.35218 | 0.35218 | 0.35218 | 0.0 | 3.85 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0018249 | 0.0018249 | 0.0018249 | 0.0 | 0.02 Other | | 0.846 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128540 -456.01016 -456.01016 450.42388 -476.93132 -136.90241 1965.1054 -456.01016 0 1128600 -456.0181 -456.0181 -31.705019 -48.230976 19.98056 -66.864642 -456.0181 0 1128700 -456.01823 -456.01823 -0.76443582 5.8399502 2.765671 -10.898929 -456.01823 0 1128800 -456.01824 -456.01824 -1.5387993 -2.520047 3.2843943 -5.3807452 -456.01824 0 1128900 -456.01824 -456.01824 -2.5098135 -4.2723037 -1.6948476 -1.5622894 -456.01824 0 1129000 -456.01824 -456.01824 0.14649323 -0.63481792 0.87660759 0.19769001 -456.01824 0 1129100 -456.01824 -456.01824 -0.1248784 0.046405099 -0.27774596 -0.14329433 -456.01824 0 1129200 -456.01824 -456.01824 -0.18069098 -0.34298719 -0.14431771 -0.054768032 -456.01824 0 1129300 -456.01824 -456.01824 -0.040610884 -0.10768337 0.010150839 -0.024300125 -456.01824 0 1129400 -456.01824 -456.01824 1.8986455e-06 1.3623332e-06 5.8822885e-06 -1.5486852e-06 -456.01824 0 1129500 -456.01824 -456.01824 4.9527188e-09 -2.6683898e-08 2.0630702e-08 2.0911352e-08 -456.01824 0 1129600 -456.01824 -456.01824 2.6166116e-09 5.7255023e-09 -6.7097629e-09 8.8340955e-09 -456.01824 0 1129700 -456.01824 -456.01824 1.0138278e-09 -9.9141175e-10 9.4744038e-09 -5.4415087e-09 -456.01824 0 1129762 -456.01824 -456.01824 -3.8240065e-09 -2.6807607e-09 -2.6836983e-09 -6.1075606e-09 -456.01824 0 Loop time of 12.0786 on 1 procs for 1222 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 = -456.010158727 -456.01824407 -456.01824407 Force two-norm initial, final = 1.73812 8.9625e-12 Force max component initial, final = 1.60792 4.99652e-12 Final line search alpha, max atom move = 1 4.99652e-12 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8029 | 9.8029 | 9.8029 | 0.0 | 81.16 Neigh | 0.61477 | 0.61477 | 0.61477 | 0.0 | 5.09 Comm | 0.54515 | 0.54515 | 0.54515 | 0.0 | 4.51 Output | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.00 Modify | 0.02275 | 0.02275 | 0.02275 | 0.0 | 0.19 Other | | 1.093 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25069 ave 25069 max 25069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25069 Ave neighs/atom = 216.112 Neighbor list builds = 111 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129762 -455.82832 -455.82832 397.21941 -656.14133 -87.161408 1934.961 -455.82832 0 1129800 -455.8365 -455.8365 -32.042957 -34.216869 -11.199379 -50.712624 -455.8365 0 1129900 -455.83718 -455.83718 5.9731284 -10.700446 -74.722341 103.34217 -455.83718 0 1130000 -455.8372 -455.8372 -4.7796519 -5.4306665 3.7270019 -12.635291 -455.8372 0 1130100 -455.8372 -455.8372 -0.22489563 -0.025867012 -0.097824152 -0.55099572 -455.8372 0 1130200 -455.8372 -455.8372 -0.21589823 -0.16157466 0.13217703 -0.61829706 -455.8372 0 1130300 -455.8372 -455.8372 -0.016723715 -0.019296867 -0.00070837391 -0.030165905 -455.8372 0 1130400 -455.8372 -455.8372 -0.0012463848 -0.0028019971 0.0057692788 -0.0067064361 -455.8372 0 1130486 -455.8372 -455.8372 5.8248592e-08 -0.00012293798 -0.00014627285 0.00026938558 -455.8372 0 Loop time of 7.18296 on 1 procs for 724 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 = -455.82831911 -455.837198445 -455.837198445 Force two-norm initial, final = 1.75327 3.05308e-07 Force max component initial, final = 1.58371 2.20442e-07 Final line search alpha, max atom move = 1 2.20442e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9874 | 5.9874 | 5.9874 | 0.0 | 83.36 Neigh | 0.32177 | 0.32177 | 0.32177 | 0.0 | 4.48 Comm | 0.23951 | 0.23951 | 0.23951 | 0.0 | 3.33 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0014219 | 0.0014219 | 0.0014219 | 0.0 | 0.02 Other | | 0.6326 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130486 -455.90298 -455.90298 -143.67459 4.8548075 231.06935 -666.94792 -455.90298 0 1130500 -455.90372 -455.90372 104.25804 3.0341701 189.53982 120.20013 -455.90372 0 1130600 -455.90393 -455.90393 -3.0163752 9.1427279 12.353797 -30.54565 -455.90393 0 1130700 -455.90393 -455.90393 -1.8899703 -4.0942475 -2.5198954 0.94423198 -455.90393 0 1130800 -455.90393 -455.90393 -0.1718372 -0.75304376 0.25458157 -0.017049415 -455.90393 0 1130900 -455.90393 -455.90393 0.0028754475 0.0017349246 -0.012964513 0.019855931 -455.90393 0 1130910 -455.90393 -455.90393 0.0089111083 0.0092255012 0.010912786 0.0065950378 -455.90393 0 Loop time of 4.3808 on 1 procs for 424 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 = -455.902979993 -455.903933823 -455.903933823 Force two-norm initial, final = 0.60344 1.45454e-05 Force max component initial, final = 0.546092 8.93381e-06 Final line search alpha, max atom move = 1 8.93381e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4367 | 3.4367 | 3.4367 | 0.0 | 78.45 Neigh | 0.43032 | 0.43032 | 0.43032 | 0.0 | 9.82 Comm | 0.14987 | 0.14987 | 0.14987 | 0.0 | 3.42 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.02 Other | | 0.3629 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130910 -455.73026 -455.73026 397.39123 -610.33669 -1.9124613 1804.4228 -455.73026 0 1131000 -455.737 -455.737 15.987917 10.265063 24.428234 13.270453 -455.737 0 1131100 -455.73703 -455.73703 -1.5493852 -6.0861498 0.79684291 0.64115142 -455.73703 0 1131200 -455.73703 -455.73703 -1.706279 -0.87369377 -3.4331513 -0.81199192 -455.73703 0 1131300 -455.73703 -455.73703 0.67726068 1.1721875 1.0342517 -0.17465711 -455.73703 0 1131400 -455.73703 -455.73703 0.063327421 0.083973829 0.010603204 0.095405229 -455.73703 0 1131500 -455.73703 -455.73703 -0.2495046 -0.31041845 -0.26445643 -0.17363892 -455.73703 0 1131600 -455.73703 -455.73703 -0.0006590569 -0.0012732619 0.00029935992 -0.0010032687 -455.73703 0 1131700 -455.73703 -455.73703 1.2940999e-05 1.4366027e-05 1.4673321e-05 9.7836498e-06 -455.73703 0 1131800 -455.73703 -455.73703 3.3875131e-08 2.4545212e-08 4.3923425e-08 3.3156755e-08 -455.73703 0 1131859 -455.73703 -455.73703 -1.6777041e-09 -3.0896128e-09 -1.3127549e-09 -6.3074464e-10 -455.73703 0 Loop time of 9.30301 on 1 procs for 949 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 = -455.730259627 -455.737034794 -455.737034794 Force two-norm initial, final = 1.63234 4.48403e-12 Force max component initial, final = 1.4773 2.53073e-12 Final line search alpha, max atom move = 1 2.53073e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5392 | 7.5392 | 7.5392 | 0.0 | 81.04 Neigh | 0.41328 | 0.41328 | 0.41328 | 0.0 | 4.44 Comm | 0.37363 | 0.37363 | 0.37363 | 0.0 | 4.02 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.00 Modify | 0.0019245 | 0.0019245 | 0.0019245 | 0.0 | 0.02 Other | | 0.9747 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131859 -455.57687 -455.57687 372.97621 -579.93611 14.078004 1684.7867 -455.57687 0 1131900 -455.58236 -455.58236 7.0402265 -33.832684 -20.922345 75.875708 -455.58236 0 1132000 -455.58264 -455.58264 -2.8157664 -5.0823087 -6.3751753 3.0101848 -455.58264 0 1132100 -455.58264 -455.58264 -0.95488098 0.60576286 -1.8425803 -1.6278255 -455.58264 0 1132200 -455.58264 -455.58264 0.11089779 0.12926808 0.12728525 0.076140028 -455.58264 0 1132300 -455.58264 -455.58264 0.0034037064 0.0057152252 0.001221559 0.0032743349 -455.58264 0 1132400 -455.58264 -455.58264 -2.198652e-06 -5.8533592e-06 2.753387e-06 -3.4959838e-06 -455.58264 0 1132500 -455.58264 -455.58264 -2.4913785e-08 -5.0727518e-08 6.6607326e-07 -6.900871e-07 -455.58264 0 1132598 -455.58264 -455.58264 -1.3860416e-08 -1.0966432e-08 -9.7125682e-09 -2.0902249e-08 -455.58264 0 Loop time of 7.28621 on 1 procs for 739 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 = -455.576870917 -455.582640238 -455.582640238 Force two-norm initial, final = 1.5256 2.39934e-11 Force max component initial, final = 1.37972 1.71154e-11 Final line search alpha, max atom move = 1 1.71154e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9979 | 5.9979 | 5.9979 | 0.0 | 82.32 Neigh | 0.40326 | 0.40326 | 0.40326 | 0.0 | 5.53 Comm | 0.30097 | 0.30097 | 0.30097 | 0.0 | 4.13 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.017787 | 0.017787 | 0.017787 | 0.0 | 0.24 Other | | 0.566 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24994 ave 24994 max 24994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24994 Ave neighs/atom = 215.466 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132598 -455.44316 -455.44316 362.81827 -516.5057 101.90773 1503.0528 -455.44316 0 1132600 -455.4436 -455.4436 237.1584 459.88729 318.77665 -67.188739 -455.4436 0 1132700 -455.44767 -455.44767 2.5675958 12.765283 -7.3287863 2.2662907 -455.44767 0 1132800 -455.44768 -455.44768 0.052706226 0.92876996 -6.2779525 5.5073013 -455.44768 0 1132900 -455.44768 -455.44768 -0.51494953 0.031931039 -1.2523444 -0.32443519 -455.44768 0 1133000 -455.44768 -455.44768 0.097925259 0.03329244 0.14840045 0.11208289 -455.44768 0 1133100 -455.44768 -455.44768 -0.0013114407 -0.0012402455 0.0011685354 -0.003862612 -455.44768 0 1133200 -455.44768 -455.44768 -4.7177492e-05 -0.00010528075 -0.00043367535 0.00039742362 -455.44768 0 1133300 -455.44768 -455.44768 4.7634615e-05 1.8113715e-05 6.710687e-05 5.768326e-05 -455.44768 0 1133400 -455.44768 -455.44768 8.6430363e-08 3.6376363e-08 8.9725662e-08 1.3318906e-07 -455.44768 0 1133430 -455.44768 -455.44768 2.959555e-08 3.3466489e-09 6.1108577e-08 2.4331423e-08 -455.44768 0 Loop time of 8.10404 on 1 procs for 832 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 = -455.443160345 -455.447677527 -455.447677527 Force two-norm initial, final = 1.36251 8.20941e-11 Force max component initial, final = 1.23121 5.00644e-11 Final line search alpha, max atom move = 1 5.00644e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7233 | 6.7233 | 6.7233 | 0.0 | 82.96 Neigh | 0.24543 | 0.24543 | 0.24543 | 0.0 | 3.03 Comm | 0.29664 | 0.29664 | 0.29664 | 0.0 | 3.66 Output | 0.020846 | 0.020846 | 0.020846 | 0.0 | 0.26 Modify | 0.022031 | 0.022031 | 0.022031 | 0.0 | 0.27 Other | | 0.7958 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133430 -455.33292 -455.33292 311.76205 -467.74496 146.14878 1256.8823 -455.33292 0 1133500 -455.336 -455.336 14.096613 -13.914307 22.906328 33.297817 -455.336 0 1133600 -455.33605 -455.33605 0.62747418 2.7576794 2.8253711 -3.7006279 -455.33605 0 1133700 -455.33605 -455.33605 0.54337049 0.52625616 0.5429353 0.56092001 -455.33605 0 1133800 -455.33605 -455.33605 -0.24541116 -0.11580939 -0.3339369 -0.28648719 -455.33605 0 1133900 -455.33605 -455.33605 -0.0031900063 0.017236296 0.012265288 -0.039071603 -455.33605 0 1134000 -455.33605 -455.33605 0.0050686271 0.0064147315 0.0048379593 0.0039531904 -455.33605 0 1134100 -455.33605 -455.33605 0.00010480058 -0.00010563075 -0.00040909536 0.00082912786 -455.33605 0 1134200 -455.33605 -455.33605 1.0117942e-06 -2.3043927e-07 2.0511274e-06 1.2146944e-06 -455.33605 0 1134300 -455.33605 -455.33605 -1.5297791e-08 1.8584022e-09 -1.8769626e-08 -2.898215e-08 -455.33605 0 1134317 -455.33605 -455.33605 1.8410715e-09 2.9552556e-09 2.7366173e-09 -1.686583e-10 -455.33605 0 Loop time of 8.56009 on 1 procs for 887 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.332919759 -455.336046233 -455.336046233 Force two-norm initial, final = 1.15232 5.30533e-12 Force max component initial, final = 1.02982 2.42227e-12 Final line search alpha, max atom move = 1 2.42227e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4739 | 7.4739 | 7.4739 | 0.0 | 87.31 Neigh | 0.16041 | 0.16041 | 0.16041 | 0.0 | 1.87 Comm | 0.2663 | 0.2663 | 0.2663 | 0.0 | 3.11 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.022074 | 0.022074 | 0.022074 | 0.0 | 0.26 Other | | 0.637 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134317 -455.24869 -455.24869 222.38965 -358.44676 63.63622 961.9795 -455.24869 0 1134400 -455.25049 -455.25049 -28.206836 -12.119713 -30.139612 -42.361182 -455.25049 0 1134500 -455.25051 -455.25051 -0.78565326 0.13174952 -4.1509523 1.662243 -455.25051 0 1134600 -455.25051 -455.25051 0.14248627 -0.24783629 0.013030696 0.66226439 -455.25051 0 1134700 -455.25051 -455.25051 0.00091216736 0.029571416 0.014301308 -0.041136221 -455.25051 0 1134800 -455.25051 -455.25051 -5.5288088e-06 8.939859e-06 -2.7531016e-05 2.0047308e-06 -455.25051 0 1134900 -455.25051 -455.25051 1.4285709e-07 3.0124858e-07 7.4876649e-08 5.244605e-08 -455.25051 0 1134982 -455.25051 -455.25051 -9.3555052e-09 -8.4519345e-09 -1.531985e-08 -4.2947307e-09 -455.25051 0 Loop time of 6.48442 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 = -455.248690798 -455.250507545 -455.250507545 Force two-norm initial, final = 0.878467 1.88444e-11 Force max component initial, final = 0.788366 1.25563e-11 Final line search alpha, max atom move = 1 1.25563e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5004 | 5.5004 | 5.5004 | 0.0 | 84.82 Neigh | 0.22158 | 0.22158 | 0.22158 | 0.0 | 3.42 Comm | 0.24672 | 0.24672 | 0.24672 | 0.0 | 3.80 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0013146 | 0.0013146 | 0.0013146 | 0.0 | 0.02 Other | | 0.5142 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24973 ave 24973 max 24973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24973 Ave neighs/atom = 215.284 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134982 -455.19142 -455.19142 194.06279 -207.33394 62.598904 726.9234 -455.19142 0 1135000 -455.19221 -455.19221 3.7879203 -3.2409417 11.403779 3.2009242 -455.19221 0 1135100 -455.19234 -455.19234 -6.1245848 -4.3698265 -0.98688683 -13.017041 -455.19234 0 1135200 -455.19234 -455.19234 -2.5410938 -3.6471091 -4.2001838 0.22401151 -455.19234 0 1135300 -455.19234 -455.19234 0.50294316 1.712395 1.4806938 -1.6842594 -455.19234 0 1135400 -455.19234 -455.19234 0.020649751 0.085395657 -0.037870382 0.014423977 -455.19234 0 1135405 -455.19234 -455.19234 -0.036985586 -0.020559831 -0.0041721103 -0.086224818 -455.19234 0 Loop time of 4.50754 on 1 procs for 423 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 = -455.191421275 -455.192341994 -455.192341994 Force two-norm initial, final = 0.644292 9.96694e-05 Force max component initial, final = 0.595828 7.06734e-05 Final line search alpha, max atom move = 1 7.06734e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4512 | 3.4512 | 3.4512 | 0.0 | 76.57 Neigh | 0.56825 | 0.56825 | 0.56825 | 0.0 | 12.61 Comm | 0.19289 | 0.19289 | 0.19289 | 0.0 | 4.28 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.02 Other | | 0.2942 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24973 ave 24973 max 24973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24973 Ave neighs/atom = 215.284 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135405 -455.16309 -455.16309 129.06154 -69.172663 54.469377 401.8879 -455.16309 0 1135500 -455.16343 -455.16343 0.53519735 -0.45284437 0.94805373 1.1103827 -455.16343 0 1135600 -455.16343 -455.16343 0.026534458 0.045581433 -0.049558717 0.083580659 -455.16343 0 1135700 -455.16343 -455.16343 0.0621752 0.09908657 0.032326976 0.055112054 -455.16343 0 1135743 -455.16343 -455.16343 -0.0025406411 -0.0029524901 -0.0050040242 0.00033459111 -455.16343 0 Loop time of 3.37543 on 1 procs for 338 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 = -455.163094919 -455.163427449 -455.163427449 Force two-norm initial, final = 0.348973 1.10926e-05 Force max component initial, final = 0.329455 4.10249e-06 Final line search alpha, max atom move = 1 4.10249e-06 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7823 | 2.7823 | 2.7823 | 0.0 | 82.43 Neigh | 0.24669 | 0.24669 | 0.24669 | 0.0 | 7.31 Comm | 0.1429 | 0.1429 | 0.1429 | 0.0 | 4.23 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.02 Other | | 0.2027 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135743 -455.16405 -455.16405 126.57393 29.999608 93.44471 256.27748 -455.16405 0 1135800 -455.1641 -455.1641 3.214942 11.063633 11.199768 -12.618575 -455.1641 0 1135900 -455.1641 -455.1641 3.2031004 6.4098975 4.6664639 -1.4670601 -455.1641 0 1136000 -455.16411 -455.16411 2.8353837 2.7251879 7.8145854 -2.0336223 -455.16411 0 1136100 -455.16411 -455.16411 -1.3518313 3.0552328 -1.683379 -5.4273479 -455.16411 0 1136200 -455.16411 -455.16411 0.039818586 0.085463374 0.074640314 -0.040647931 -455.16411 0 1136300 -455.16411 -455.16411 -0.0016965185 -0.0020389031 -0.004190058 0.0011394057 -455.16411 0 1136400 -455.16411 -455.16411 0.0003292655 0.0007316178 0.0002897353 -3.3556587e-05 -455.16411 0 1136500 -455.16411 -455.16411 -7.0000543e-08 8.6315167e-06 -1.2146315e-05 3.3047968e-06 -455.16411 0 1136568 -455.16411 -455.16411 -3.9088809e-08 -3.1285389e-08 -6.4814319e-08 -2.1166718e-08 -455.16411 0 Loop time of 8.00896 on 1 procs for 825 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.164046782 -455.164106783 -455.164106783 Force two-norm initial, final = 0.225806 6.60555e-11 Force max component initial, final = 0.21011 5.31413e-11 Final line search alpha, max atom move = 1 5.31413e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7983 | 6.7983 | 6.7983 | 0.0 | 84.88 Neigh | 0.30072 | 0.30072 | 0.30072 | 0.0 | 3.75 Comm | 0.22254 | 0.22254 | 0.22254 | 0.0 | 2.78 Output | 0.020752 | 0.020752 | 0.020752 | 0.0 | 0.26 Modify | 0.022026 | 0.022026 | 0.022026 | 0.0 | 0.28 Other | | 0.6446 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136568 -455.19346 -455.19346 -30.907548 157.16383 -10.205413 -239.68106 -455.19346 0 1136600 -455.19366 -455.19366 19.682649 37.497513 14.578136 6.9722984 -455.19366 0 1136700 -455.19368 -455.19368 -1.1917106 9.9340513 -13.600053 0.090869407 -455.19368 0 1136800 -455.19368 -455.19368 -2.0510035 -1.6552746 -3.2589212 -1.2388146 -455.19368 0 1136900 -455.19368 -455.19368 1.0500737 1.2719239 1.3262216 0.55207551 -455.19368 0 1137000 -455.19368 -455.19368 0.048029924 0.10319428 0.061433018 -0.020537524 -455.19368 0 1137020 -455.19368 -455.19368 0.0024287029 0.01151967 0.018198402 -0.022431963 -455.19368 0 Loop time of 4.41012 on 1 procs for 452 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 = -455.193457069 -455.193680389 -455.193680389 Force two-norm initial, final = 0.251896 2.65455e-05 Force max component initial, final = 0.196518 1.83927e-05 Final line search alpha, max atom move = 1 1.83927e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7114 | 3.7114 | 3.7114 | 0.0 | 84.16 Neigh | 0.10431 | 0.10431 | 0.10431 | 0.0 | 2.37 Comm | 0.21787 | 0.21787 | 0.21787 | 0.0 | 4.94 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.017182 | 0.017182 | 0.017182 | 0.0 | 0.39 Other | | 0.3591 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137020 -455.25048 -455.25048 4.0060311 302.72042 79.176094 -369.87842 -455.25048 0 1137100 -455.25115 -455.25115 -26.480573 0.034404408 -38.547211 -40.928911 -455.25115 0 1137200 -455.25117 -455.25117 6.0977015 8.5575182 13.484278 -3.7486917 -455.25117 0 1137300 -455.25117 -455.25117 -0.35233978 2.0937112 -2.8540503 -0.29668024 -455.25117 0 1137400 -455.25117 -455.25117 0.080764738 0.31561292 -0.26358065 0.19026194 -455.25117 0 1137500 -455.25117 -455.25117 -0.00039820074 0.00044709672 0.00097058647 -0.0026122854 -455.25117 0 1137600 -455.25117 -455.25117 -4.2628003e-05 -4.1608584e-05 -3.8583561e-05 -4.7691864e-05 -455.25117 0 1137700 -455.25117 -455.25117 1.1400982e-07 4.0053148e-08 7.4611011e-08 2.2736531e-07 -455.25117 0 1137785 -455.25117 -455.25117 -5.5372749e-08 6.4291963e-10 -7.8514352e-08 -8.8246815e-08 -455.25117 0 Loop time of 7.35365 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 = -455.250483145 -455.251168627 -455.251168627 Force two-norm initial, final = 0.426707 9.79958e-11 Force max component initial, final = 0.30326 7.23572e-11 Final line search alpha, max atom move = 1 7.23572e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1321 | 6.1321 | 6.1321 | 0.0 | 83.39 Neigh | 0.15715 | 0.15715 | 0.15715 | 0.0 | 2.14 Comm | 0.30034 | 0.30034 | 0.30034 | 0.0 | 4.08 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0014913 | 0.0014913 | 0.0014913 | 0.0 | 0.02 Other | | 0.7623 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137785 -455.33484 -455.33484 -370.82493 256.66392 -71.638706 -1297.5 -455.33484 0 1137800 -455.33681 -455.33681 14.277447 -257.98165 35.898424 264.91557 -455.33681 0 1137900 -455.33746 -455.33746 -21.093198 -50.489212 6.4839077 -19.27429 -455.33746 0 1138000 -455.33749 -455.33749 2.9953536 0.94456605 12.738176 -4.6966818 -455.33749 0 1138100 -455.3375 -455.3375 2.1811845 6.2413553 -0.69833702 1.0005353 -455.3375 0 1138200 -455.3375 -455.3375 1.4159128 -1.1739915 5.1622233 0.25950651 -455.3375 0 1138300 -455.3375 -455.3375 1.2436018 -0.14489196 2.3397632 1.5359343 -455.3375 0 1138400 -455.3375 -455.3375 0.0066841422 0.0015545835 0.0088651372 0.009632706 -455.3375 0 1138500 -455.3375 -455.3375 -0.000201734 0.00062561829 -0.0015089067 0.00027808641 -455.3375 0 1138572 -455.3375 -455.3375 2.826971e-08 -6.0079297e-07 -6.8541862e-07 1.3710207e-06 -455.3375 0 Loop time of 8.06298 on 1 procs for 787 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.334835827 -455.337503068 -455.337503068 Force two-norm initial, final = 1.11646 1.39593e-09 Force max component initial, final = 1.06379 1.12411e-09 Final line search alpha, max atom move = 1 1.12411e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3735 | 6.3735 | 6.3735 | 0.0 | 79.05 Neigh | 0.67151 | 0.67151 | 0.67151 | 0.0 | 8.33 Comm | 0.22985 | 0.22985 | 0.22985 | 0.0 | 2.85 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.001574 | 0.001574 | 0.001574 | 0.0 | 0.02 Other | | 0.7863 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 128 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138572 -455.44787 -455.44787 -430.15312 351.31095 -152.42286 -1489.3475 -455.44787 0 1138600 -455.45122 -455.45122 -57.73368 -142.13651 75.114679 -106.17921 -455.45122 0 1138700 -455.45191 -455.45191 -4.2652364 -26.362182 13.679429 -0.11295639 -455.45191 0 1138800 -455.45195 -455.45195 7.6540889 10.930305 11.657743 0.37421863 -455.45195 0 1138900 -455.45196 -455.45196 -2.0525034 -1.8535463 -1.5569889 -2.7469752 -455.45196 0 1139000 -455.45196 -455.45196 -0.43036248 -0.43165645 -0.87271351 0.013282525 -455.45196 0 1139100 -455.45196 -455.45196 -0.29445665 -0.48976158 -0.23657877 -0.1570296 -455.45196 0 1139200 -455.45196 -455.45196 -0.26003544 -0.16767812 -0.30277233 -0.30965587 -455.45196 0 1139300 -455.45196 -455.45196 0.1152805 0.078251544 0.13218968 0.13540028 -455.45196 0 1139400 -455.45196 -455.45196 2.0833747e-05 1.8895761e-05 -8.5845331e-05 0.00012945081 -455.45196 0 1139468 -455.45196 -455.45196 -4.0786961e-07 -4.472555e-07 -3.1574316e-07 -4.6061018e-07 -455.45196 0 Loop time of 9.21978 on 1 procs for 896 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 = -455.44787136 -455.451959957 -455.451959957 Force two-norm initial, final = 1.30256 1.01601e-09 Force max component initial, final = 1.22077 3.77565e-10 Final line search alpha, max atom move = 1 3.77565e-10 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4691 | 7.4691 | 7.4691 | 0.0 | 81.01 Neigh | 0.74059 | 0.74059 | 0.74059 | 0.0 | 8.03 Comm | 0.27003 | 0.27003 | 0.27003 | 0.0 | 2.93 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.0017972 | 0.0017972 | 0.0017972 | 0.0 | 0.02 Other | | 0.7379 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 Neighbor list builds = 147 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139468 -455.58633 -455.58633 -356.02042 405.45415 -113.65125 -1359.8642 -455.58633 0 1139500 -455.59039 -455.59039 46.550762 69.194838 11.782021 58.675427 -455.59039 0 1139600 -455.59092 -455.59092 -5.3619401 -4.3435829 -7.56833 -4.1739073 -455.59092 0 1139700 -455.59093 -455.59093 -0.35850767 -0.032722496 -0.92726702 -0.1155335 -455.59093 0 1139800 -455.59093 -455.59093 -1.6844507 0.14877579 -1.0242254 -4.1779026 -455.59093 0 1139900 -455.59093 -455.59093 0.22935391 0.13762702 0.40545772 0.14497698 -455.59093 0 1140000 -455.59093 -455.59093 0.16215127 0.10702239 0.2159901 0.16344131 -455.59093 0 1140100 -455.59093 -455.59093 0.040965571 0.10321248 -0.096245647 0.11592987 -455.59093 0 1140200 -455.59093 -455.59093 0.012894525 -0.025013254 -0.072136208 0.13583304 -455.59093 0 1140300 -455.59093 -455.59093 0.0013867111 0.0055059509 -0.004241917 0.0028960992 -455.59093 0 1140324 -455.59093 -455.59093 4.852184e-05 0.00026077955 -0.00027381305 0.00015859902 -455.59093 0 Loop time of 8.53744 on 1 procs for 856 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.586328239 -455.59092781 -455.59092781 Force two-norm initial, final = 1.22521 5.84144e-07 Force max component initial, final = 1.11424 2.24309e-07 Final line search alpha, max atom move = 1 2.24309e-07 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0593 | 7.0593 | 7.0593 | 0.0 | 82.69 Neigh | 0.41992 | 0.41992 | 0.41992 | 0.0 | 4.92 Comm | 0.36988 | 0.36988 | 0.36988 | 0.0 | 4.33 Output | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.00 Modify | 0.022122 | 0.022122 | 0.022122 | 0.0 | 0.26 Other | | 0.6659 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140324 -455.74484 -455.74484 -366.61823 451.35138 -26.388464 -1524.8176 -455.74484 0 1140400 -455.7506 -455.7506 -76.081189 -61.653215 -32.432882 -134.15747 -455.7506 0 1140500 -455.75071 -455.75071 -1.7752801 -2.3538426 -1.0404442 -1.9315535 -455.75071 0 1140600 -455.75071 -455.75071 0.27855285 -1.5051356 0.85078065 1.4900135 -455.75071 0 1140700 -455.75071 -455.75071 -0.01098771 -0.0085666703 0.092469701 -0.11686616 -455.75071 0 1140800 -455.75071 -455.75071 -8.7001824e-05 0.00052106321 -0.00027308336 -0.00050898532 -455.75071 0 1140900 -455.75071 -455.75071 -5.0574959e-05 -0.00032955659 -7.4850732e-05 0.00025268244 -455.75071 0 1141000 -455.75071 -455.75071 -3.3541618e-06 -5.9056724e-06 1.1415565e-06 -5.2983694e-06 -455.75071 0 1141100 -455.75071 -455.75071 3.246038e-08 -1.8792839e-08 3.0152697e-08 8.6021282e-08 -455.75071 0 1141178 -455.75071 -455.75071 -1.6816712e-09 -2.4526069e-09 9.3499728e-10 -3.527404e-09 -455.75071 0 Loop time of 8.57403 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 = -455.744840447 -455.750710398 -455.750710398 Force two-norm initial, final = 1.36854 4.34606e-12 Force max component initial, final = 1.24903 2.88971e-12 Final line search alpha, max atom move = 1 2.88971e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1943 | 7.1943 | 7.1943 | 0.0 | 83.91 Neigh | 0.53165 | 0.53165 | 0.53165 | 0.0 | 6.20 Comm | 0.18662 | 0.18662 | 0.18662 | 0.0 | 2.18 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.022221 | 0.022221 | 0.022221 | 0.0 | 0.26 Other | | 0.6389 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141178 -455.91688 -455.91688 -295.36482 568.59472 3.5782397 -1458.2674 -455.91688 0 1141200 -455.92241 -455.92241 -64.603909 -86.121894 -68.992337 -38.697497 -455.92241 0 1141300 -455.92331 -455.92331 2.1473882 5.5203661 2.4510645 -1.5292661 -455.92331 0 1141400 -455.92332 -455.92332 4.1075287 3.5390117 4.9399181 3.8436563 -455.92332 0 1141500 -455.92332 -455.92332 -2.9032952 -2.1147065 -3.2240597 -3.3711195 -455.92332 0 1141600 -455.92332 -455.92332 0.032852041 0.040665492 0.016879225 0.041011405 -455.92332 0 1141700 -455.92332 -455.92332 0.00031775222 0.00036073877 0.00060544232 -1.2924444e-05 -455.92332 0 1141800 -455.92332 -455.92332 2.6857681e-06 1.1014744e-06 5.8079518e-06 1.1478782e-06 -455.92332 0 1141900 -455.92332 -455.92332 2.4337967e-08 8.084114e-08 4.5276043e-08 -5.3103281e-08 -455.92332 0 1142000 -455.92332 -455.92332 -3.1964726e-09 1.51637e-09 -1.2582606e-08 1.4768183e-09 -455.92332 0 1142035 -455.92332 -455.92332 -2.04669e-09 -4.5241178e-09 2.7528439e-09 -4.368796e-09 -455.92332 0 Loop time of 8.57686 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 = -455.916882543 -455.923316716 -455.923316716 Force two-norm initial, final = 1.35685 6.59841e-12 Force max component initial, final = 1.19413 3.70285e-12 Final line search alpha, max atom move = 1 3.70285e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3193 | 7.3193 | 7.3193 | 0.0 | 85.34 Neigh | 0.41915 | 0.41915 | 0.41915 | 0.0 | 4.89 Comm | 0.2635 | 0.2635 | 0.2635 | 0.0 | 3.07 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.0017438 | 0.0017438 | 0.0017438 | 0.0 | 0.02 Other | | 0.5728 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142035 -456.09401 -456.09401 -270.4571 613.97795 40.643076 -1465.9923 -456.09401 0 1142100 -456.10051 -456.10051 -23.791635 -1.1383176 -19.597374 -50.639214 -456.10051 0 1142200 -456.10077 -456.10077 -1.4250394 -2.4553279 5.4606777 -7.280468 -456.10077 0 1142300 -456.10077 -456.10077 2.3710587 4.613756 -0.69112291 3.1905432 -456.10077 0 1142400 -456.10077 -456.10077 -0.048645395 0.77760309 -0.64015899 -0.28338029 -456.10077 0 1142500 -456.10077 -456.10077 -0.14090107 -0.019407308 -0.22937708 -0.17391883 -456.10077 0 1142600 -456.10077 -456.10077 -0.0056814817 -0.041953038 0.0091540272 0.015754566 -456.10077 0 1142607 -456.10077 -456.10077 0.01769217 0.030699885 -0.0080548221 0.030431446 -456.10077 0 Loop time of 5.85576 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 = -456.094006063 -456.100773182 -456.100773182 Force two-norm initial, final = 1.37776 5.70307e-05 Force max component initial, final = 1.2001 2.5119e-05 Final line search alpha, max atom move = 1 2.5119e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6812 | 4.6812 | 4.6812 | 0.0 | 79.94 Neigh | 0.29806 | 0.29806 | 0.29806 | 0.0 | 5.09 Comm | 0.3051 | 0.3051 | 0.3051 | 0.0 | 5.21 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.02 Other | | 0.5701 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142607 -456.26523 -456.26523 -315.76357 534.86296 80.854103 -1563.0078 -456.26523 0 1142700 -456.27141 -456.27141 13.404661 54.299943 -80.125885 66.039925 -456.27141 0 1142800 -456.27161 -456.27161 -9.6573684 -6.0611223 -1.5968043 -21.314178 -456.27161 0 1142900 -456.27161 -456.27161 -1.5182766 0.23150495 -2.158037 -2.6282977 -456.27161 0 1143000 -456.27161 -456.27161 -0.7581037 -0.78288154 0.089721583 -1.5811512 -456.27161 0 1143100 -456.27161 -456.27161 -0.53195939 -1.137523 -0.96007607 0.50172086 -456.27161 0 1143200 -456.27161 -456.27161 -0.26755495 -0.16910847 -0.22198147 -0.41157489 -456.27161 0 1143300 -456.27161 -456.27161 -0.019953796 0.0083359911 0.002718952 -0.070916332 -456.27161 0 1143400 -456.27161 -456.27161 5.9890219e-05 -0.00045070753 0.0013130319 -0.00068265372 -456.27161 0 1143500 -456.27161 -456.27161 4.6886538e-06 -3.3850062e-05 -5.9357692e-06 5.3851793e-05 -456.27161 0 1143600 -456.27161 -456.27161 4.0905844e-06 1.0631104e-05 -1.9061431e-07 1.8312636e-06 -456.27161 0 1143700 -456.27161 -456.27161 3.1850941e-10 8.7071201e-09 -5.7190676e-09 -2.0325243e-09 -456.27161 0 1143701 -456.27161 -456.27161 1.2712682e-08 -5.5187603e-08 6.4800039e-08 2.852561e-08 -456.27161 0 Loop time of 10.8823 on 1 procs for 1094 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.265226209 -456.27161281 -456.27161281 Force two-norm initial, final = 1.42448 7.74934e-11 Force max component initial, final = 1.27919 5.30236e-11 Final line search alpha, max atom move = 1 5.30236e-11 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9763 | 8.9763 | 8.9763 | 0.0 | 82.48 Neigh | 0.57973 | 0.57973 | 0.57973 | 0.0 | 5.33 Comm | 0.37855 | 0.37855 | 0.37855 | 0.0 | 3.48 Output | 0.016743 | 0.016743 | 0.016743 | 0.0 | 0.15 Modify | 0.002177 | 0.002177 | 0.002177 | 0.0 | 0.02 Other | | 0.9288 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25097 ave 25097 max 25097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25097 Ave neighs/atom = 216.353 Neighbor list builds = 108 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143701 -456.41922 -456.41922 -339.38965 399.15333 41.126185 -1458.4485 -456.41922 0 1143800 -456.42463 -456.42463 2.8623481 -65.964266 -16.412199 90.96351 -456.42463 0 1143900 -456.42471 -456.42471 -1.0325718 -0.23243032 0.46402013 -3.3293053 -456.42471 0 1144000 -456.42471 -456.42471 0.01025935 -0.39799458 0.10601717 0.32275546 -456.42471 0 1144100 -456.42471 -456.42471 -0.045245673 -0.05744086 -0.041184722 -0.037111438 -456.42471 0 1144172 -456.42471 -456.42471 -3.000774e-05 -0.00013104854 -0.00021801871 0.00025904403 -456.42471 0 Loop time of 4.97676 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 = -456.419223624 -456.424709792 -456.424709792 Force two-norm initial, final = 1.30207 4.99309e-07 Force max component initial, final = 1.19334 2.11992e-07 Final line search alpha, max atom move = 1 2.11992e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9443 | 3.9443 | 3.9443 | 0.0 | 79.25 Neigh | 0.50201 | 0.50201 | 0.50201 | 0.0 | 10.09 Comm | 0.16668 | 0.16668 | 0.16668 | 0.0 | 3.35 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.02 Other | | 0.3627 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25101 ave 25101 max 25101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25101 Ave neighs/atom = 216.388 Neighbor list builds = 103 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144172 -456.5458 -456.5458 -124.09513 409.80231 136.42043 -918.50813 -456.5458 0 1144200 -456.54878 -456.54878 -33.35629 -30.496066 64.948736 -134.52154 -456.54878 0 1144300 -456.54921 -456.54921 -2.8566908 4.1354562 -12.34481 -0.36071885 -456.54921 0 1144400 -456.54922 -456.54922 0.031426712 0.077633646 -0.22310753 0.23975402 -456.54922 0 1144500 -456.54922 -456.54922 -0.26809777 0.66806989 -0.71285538 -0.75950782 -456.54922 0 1144600 -456.54922 -456.54922 -0.04121733 -0.040042444 -0.046106689 -0.037502857 -456.54922 0 1144700 -456.54922 -456.54922 -0.00047491908 -0.00046287401 -0.00053387733 -0.00042800589 -456.54922 0 1144800 -456.54922 -456.54922 -6.993548e-08 5.8395931e-07 -9.883996e-07 1.9463385e-07 -456.54922 0 1144900 -456.54922 -456.54922 -9.2746374e-08 -6.1856338e-08 -2.0806205e-07 -8.3207284e-09 -456.54922 0 1144998 -456.54922 -456.54922 -1.9951912e-09 -5.1587412e-10 -1.8459671e-09 -3.6237324e-09 -456.54922 0 Loop time of 8.20142 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.54580102 -456.549217411 -456.549217411 Force two-norm initial, final = 0.888597 4.76746e-12 Force max component initial, final = 0.751367 2.96486e-12 Final line search alpha, max atom move = 1 2.96486e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2502 | 7.2502 | 7.2502 | 0.0 | 88.40 Neigh | 0.3248 | 0.3248 | 0.3248 | 0.0 | 3.96 Comm | 0.22433 | 0.22433 | 0.22433 | 0.0 | 2.74 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0016263 | 0.0016263 | 0.0016263 | 0.0 | 0.02 Other | | 0.4001 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144998 -456.63521 -456.63521 -52.429709 118.087 282.01316 -557.38928 -456.63521 0 1145000 -456.63537 -456.63537 -539.35961 -509.13352 -763.73115 -345.21415 -456.63537 0 1145100 -456.63655 -456.63655 -57.832546 -46.764454 -121.69238 -5.0408049 -456.63655 0 1145200 -456.6366 -456.6366 -18.911618 -18.759327 -5.8595764 -32.115949 -456.6366 0 1145300 -456.6366 -456.6366 -0.24180562 0.8952352 -0.33471355 -1.2859385 -456.6366 0 1145400 -456.6366 -456.6366 0.0046056582 0.033578694 -0.22640738 0.20664566 -456.6366 0 1145500 -456.6366 -456.6366 0.0015994643 0.00015965382 0.0030397583 0.0015989806 -456.6366 0 1145600 -456.6366 -456.6366 -0.00020587641 -0.00021618794 -0.0002163924 -0.00018504889 -456.6366 0 1145630 -456.6366 -456.6366 1.2118662e-05 2.427439e-05 2.7471279e-05 -1.5389683e-05 -456.6366 0 Loop time of 6.41921 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 = -456.635209127 -456.636599235 -456.636599235 Force two-norm initial, final = 0.563743 3.60949e-08 Force max component initial, final = 0.455896 2.24654e-08 Final line search alpha, max atom move = 1 2.24654e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7167 | 4.7167 | 4.7167 | 0.0 | 73.48 Neigh | 0.37598 | 0.37598 | 0.37598 | 0.0 | 5.86 Comm | 0.32487 | 0.32487 | 0.32487 | 0.0 | 5.06 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.01 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.02 Other | | 1 | | | 15.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 94 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145630 -456.67953 -456.67953 67.530831 -69.100443 344.1528 -72.459864 -456.67953 0 1145700 -456.67979 -456.67979 -0.50132004 -4.2163558 8.3728467 -5.6604509 -456.67979 0 1145800 -456.67979 -456.67979 -0.22152883 0.19175456 -0.2572248 -0.59911627 -456.67979 0 1145900 -456.67979 -456.67979 -0.0048305176 0.095907621 -0.06018146 -0.050217715 -456.67979 0 1145987 -456.67979 -456.67979 -0.00017408837 0.0030500127 -0.0088117109 0.0052394331 -456.67979 0 Loop time of 3.52633 on 1 procs for 357 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 = -456.679534141 -456.67979297 -456.67979297 Force two-norm initial, final = 0.310389 8.94823e-06 Force max component initial, final = 0.281461 7.20601e-06 Final line search alpha, max atom move = 1 7.20601e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9039 | 2.9039 | 2.9039 | 0.0 | 82.35 Neigh | 0.19981 | 0.19981 | 0.19981 | 0.0 | 5.67 Comm | 0.098402 | 0.098402 | 0.098402 | 0.0 | 2.79 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.02 Other | | 0.3234 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145987 -456.6767 -456.6767 4.7747188 -352.9876 339.31353 27.998227 -456.6767 0 1146000 -456.67677 -456.67677 -0.83175106 -2.6858672 -6.061201 6.251815 -456.67677 0 1146100 -456.67677 -456.67677 1.5244358 2.4744794 5.2256968 -3.1268687 -456.67677 0 1146200 -456.67677 -456.67677 2.0774834 1.459402 2.3572704 2.4157779 -456.67677 0 1146300 -456.67677 -456.67677 -0.063415247 0.077254694 0.5461319 -0.81363233 -456.67677 0 1146400 -456.67677 -456.67677 0.0083090051 0.098372166 -0.40197885 0.3285337 -456.67677 0 1146500 -456.67677 -456.67677 -0.032286499 -0.15561594 -3.2680212e-06 0.058759714 -456.67677 0 1146591 -456.67677 -456.67677 0.0024409705 0.016404435 0.0027501919 -0.011831715 -456.67677 0 Loop time of 5.72784 on 1 procs for 604 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 = -456.676695977 -456.676774432 -456.676774432 Force two-norm initial, final = 0.402543 2.16207e-05 Force max component initial, final = 0.288697 1.34187e-05 Final line search alpha, max atom move = 1 1.34187e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0868 | 5.0868 | 5.0868 | 0.0 | 88.81 Neigh | 0.045922 | 0.045922 | 0.045922 | 0.0 | 0.80 Comm | 0.16661 | 0.16661 | 0.16661 | 0.0 | 2.91 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.00 Modify | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 0.02 Other | | 0.427 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146591 -456.63364 -456.63364 85.39248 -596.39558 378.60463 473.96839 -456.63364 0 1146600 -456.6341 -456.6341 -8.1881434 1.8225835 -7.6796582 -18.707355 -456.6341 0 1146700 -456.63423 -456.63423 1.4070021 1.477612 1.3675837 1.3758107 -456.63423 0 1146800 -456.63423 -456.63423 -0.33388428 -2.0014421 -1.2203562 2.2201455 -456.63423 0 1146900 -456.63423 -456.63423 -0.010494686 -0.048616162 0.15558154 -0.13844943 -456.63423 0 1147000 -456.63423 -456.63423 0.023861622 0.082050299 -0.013582538 0.0031171063 -456.63423 0 1147100 -456.63423 -456.63423 -0.015943583 -0.0025056035 -0.016888188 -0.028436957 -456.63423 0 1147200 -456.63423 -456.63423 -8.881946e-05 -0.00052821374 0.00010294633 0.00015880903 -456.63423 0 1147300 -456.63423 -456.63423 3.7396433e-08 2.3122405e-07 -4.7418548e-07 3.5515073e-07 -456.63423 0 1147400 -456.63423 -456.63423 7.1611357e-08 1.0307409e-07 6.0781674e-08 5.0978308e-08 -456.63423 0 1147442 -456.63423 -456.63423 3.4018858e-08 2.6894302e-08 -4.988308e-08 1.2504535e-07 -456.63423 0 Loop time of 8.25298 on 1 procs for 851 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.633644054 -456.634228993 -456.634228993 Force two-norm initial, final = 0.70615 1.13182e-10 Force max component initial, final = 0.487773 1.02262e-10 Final line search alpha, max atom move = 1 1.02262e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2922 | 7.2922 | 7.2922 | 0.0 | 88.36 Neigh | 0.20876 | 0.20876 | 0.20876 | 0.0 | 2.53 Comm | 0.20667 | 0.20667 | 0.20667 | 0.0 | 2.50 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.022157 | 0.022157 | 0.022157 | 0.0 | 0.27 Other | | 0.5228 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147442 -456.56072 -456.56072 145.28351 -641.40902 408.58837 668.67118 -456.56072 0 1147500 -456.56203 -456.56203 -16.094182 -12.961224 -6.8679567 -28.453365 -456.56203 0 1147600 -456.56207 -456.56207 -3.1432254 -1.8645567 -3.7922318 -3.7728878 -456.56207 0 1147700 -456.56207 -456.56207 -1.6916909 -2.0169788 -1.6946996 -1.3633942 -456.56207 0 1147773 -456.56207 -456.56207 0.013938146 0.065548692 0.013070148 -0.036804401 -456.56207 0 Loop time of 3.37028 on 1 procs for 331 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.560721618 -456.562069483 -456.562069483 Force two-norm initial, final = 0.853616 9.68199e-05 Force max component initial, final = 0.546913 5.36322e-05 Final line search alpha, max atom move = 1 5.36322e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7382 | 2.7382 | 2.7382 | 0.0 | 81.25 Neigh | 0.20077 | 0.20077 | 0.20077 | 0.0 | 5.96 Comm | 0.15545 | 0.15545 | 0.15545 | 0.0 | 4.61 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.00 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.02 Other | | 0.2751 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 50 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147773 -456.46648 -456.46648 129.08082 -838.9058 300.3892 925.75907 -456.46648 0 1147800 -456.46846 -456.46846 26.769217 36.314854 17.302464 26.690333 -456.46846 0 1147900 -456.46863 -456.46863 -5.3307707 -12.42382 -1.5658917 -2.0026005 -456.46863 0 1148000 -456.46863 -456.46863 0.075947278 -1.3933418 -0.13200186 1.7531855 -456.46863 0 1148100 -456.46863 -456.46863 -0.33475098 -0.18595354 -0.4885882 -0.32971119 -456.46863 0 1148200 -456.46863 -456.46863 -0.012446408 -0.041025489 0.00015162979 0.0035346338 -456.46863 0 1148300 -456.46863 -456.46863 3.7182575e-05 0.0049800782 0.066570018 -0.071438549 -456.46863 0 1148400 -456.46863 -456.46863 -0.015211687 -0.011271083 0.030389667 -0.064753645 -456.46863 0 1148500 -456.46863 -456.46863 0.055320098 0.007171512 0.093615379 0.065173404 -456.46863 0 1148600 -456.46863 -456.46863 5.9245772e-06 3.6912784e-05 -4.4170755e-05 2.5031703e-05 -456.46863 0 1148700 -456.46863 -456.46863 1.6732214e-07 1.8614408e-07 1.0978975e-07 2.060326e-07 -456.46863 0 1148776 -456.46863 -456.46863 -3.4631419e-08 -9.9391528e-09 -1.5169548e-07 5.7740371e-08 -456.46863 0 Loop time of 9.66987 on 1 procs for 1003 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 = -456.466477175 -456.468629729 -456.468629729 Force two-norm initial, final = 1.08214 1.40583e-10 Force max component initial, final = 0.757254 1.24075e-10 Final line search alpha, max atom move = 1 1.24075e-10 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6344 | 8.6344 | 8.6344 | 0.0 | 89.29 Neigh | 0.17541 | 0.17541 | 0.17541 | 0.0 | 1.81 Comm | 0.22708 | 0.22708 | 0.22708 | 0.0 | 2.35 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.00 Modify | 0.022357 | 0.022357 | 0.022357 | 0.0 | 0.23 Other | | 0.6102 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148776 -456.36172 -456.36172 218.83257 -808.19705 407.93436 1056.7604 -456.36172 0 1148800 -456.3641 -456.3641 31.769318 -15.229705 65.641945 44.895712 -456.3641 0 1148900 -456.36439 -456.36439 0.51112589 0.37472924 1.8878624 -0.72921396 -456.36439 0 1149000 -456.3644 -456.3644 -0.15600684 1.424942 0.45283068 -2.3457932 -456.3644 0 1149100 -456.3644 -456.3644 0.020733418 0.2543558 0.07340876 -0.26556431 -456.3644 0 1149200 -456.3644 -456.3644 0.0040683317 0.014620876 0.01762906 -0.020044941 -456.3644 0 1149300 -456.3644 -456.3644 -0.00069396314 -0.0010757994 -0.00042447499 -0.00058161505 -456.3644 0 1149327 -456.3644 -456.3644 -0.00050362168 -0.00089038822 -0.00013454193 -0.00048593488 -456.3644 0 Loop time of 5.47328 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 = -456.361718719 -456.364401369 -456.364401369 Force two-norm initial, final = 1.17479 8.43802e-07 Force max component initial, final = 0.864481 7.28706e-07 Final line search alpha, max atom move = 1 7.28706e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4048 | 4.4048 | 4.4048 | 0.0 | 80.48 Neigh | 0.26819 | 0.26819 | 0.26819 | 0.0 | 4.90 Comm | 0.21202 | 0.21202 | 0.21202 | 0.0 | 3.87 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.02 Other | | 0.587 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149327 -456.25657 -456.25657 224.64723 -758.89812 368.65523 1064.1846 -456.25657 0 1149400 -456.25917 -456.25917 11.90484 12.929086 10.933607 11.851828 -456.25917 0 1149500 -456.2592 -456.2592 -1.028531 0.39868033 -0.81192314 -2.6723503 -456.2592 0 1149600 -456.2592 -456.2592 -1.5709829 -1.2963316 -1.6062114 -1.8104056 -456.2592 0 1149700 -456.2592 -456.2592 0.18875297 -0.11240374 -0.51715383 1.1958165 -456.2592 0 1149800 -456.2592 -456.2592 0.041638637 0.068248447 0.063103574 -0.006436109 -456.2592 0 1149900 -456.2592 -456.2592 0.12355577 0.21569006 0.048772012 0.10620524 -456.2592 0 1150000 -456.2592 -456.2592 0.0073320144 0.0061046518 0.0025078215 0.01338357 -456.2592 0 1150100 -456.2592 -456.2592 1.5153591e-06 6.6173998e-06 2.0435307e-05 -2.250663e-05 -456.2592 0 1150200 -456.2592 -456.2592 -6.4738866e-08 3.0020055e-08 -1.4410596e-07 -8.0130696e-08 -456.2592 0 1150283 -456.2592 -456.2592 2.3811776e-10 -4.1565649e-09 5.5314782e-10 4.3177704e-09 -456.2592 0 Loop time of 9.27953 on 1 procs for 956 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 = -456.256573097 -456.259204421 -456.259204421 Force two-norm initial, final = 1.14817 5.60095e-12 Force max component initial, final = 0.870673 3.53219e-12 Final line search alpha, max atom move = 1 3.53219e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6652 | 7.6652 | 7.6652 | 0.0 | 82.60 Neigh | 0.15391 | 0.15391 | 0.15391 | 0.0 | 1.66 Comm | 0.37644 | 0.37644 | 0.37644 | 0.0 | 4.06 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.00 Modify | 0.0019028 | 0.0019028 | 0.0019028 | 0.0 | 0.02 Other | | 1.082 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150283 -456.16066 -456.16066 270.5017 -507.54359 317.00155 1002.0471 -456.16066 0 1150300 -456.16266 -456.16266 -138.92668 -113.59124 -207.05442 -96.134368 -456.16266 0 1150400 -456.1629 -456.1629 -1.1640851 -2.864534 1.3620743 -1.9897957 -456.1629 0 1150500 -456.1629 -456.1629 -0.38093312 -2.1511595 0.73162346 0.27673671 -456.1629 0 1150600 -456.1629 -456.1629 0.015232481 0.0038579882 0.020548341 0.021291115 -456.1629 0 1150700 -456.1629 -456.1629 0.0014265269 0.00058684537 0.0032813589 0.00041137632 -456.1629 0 1150800 -456.1629 -456.1629 -2.0145073e-08 1.9990104e-07 -2.1216191e-09 -2.5821464e-07 -456.1629 0 1150900 -456.1629 -456.1629 1.8678806e-08 5.2931899e-08 5.2237852e-09 -2.1192668e-09 -456.1629 0 1150950 -456.1629 -456.1629 7.1883121e-10 5.2184947e-10 4.1979017e-09 -2.5632575e-09 -456.1629 0 Loop time of 6.5366 on 1 procs for 667 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 = -456.160656743 -456.162901406 -456.162901406 Force two-norm initial, final = 0.992397 5.46718e-12 Force max component initial, final = 0.819951 3.43524e-12 Final line search alpha, max atom move = 1 3.43524e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3059 | 5.3059 | 5.3059 | 0.0 | 81.17 Neigh | 0.2721 | 0.2721 | 0.2721 | 0.0 | 4.16 Comm | 0.27512 | 0.27512 | 0.27512 | 0.0 | 4.21 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0013883 | 0.0013883 | 0.0013883 | 0.0 | 0.02 Other | | 0.6818 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150950 -456.0799 -456.0799 177.01087 -553.06647 254.39205 829.70702 -456.0799 0 1151000 -456.08138 -456.08138 -97.599694 -72.716597 -112.15737 -107.92511 -456.08138 0 1151100 -456.08143 -456.08143 -0.066604393 -2.4128559 1.6475309 0.56551177 -456.08143 0 1151200 -456.08143 -456.08143 0.77627193 7.1529468 -2.046741 -2.77739 -456.08143 0 1151300 -456.08143 -456.08143 0.27254231 0.68989722 -0.029821356 0.15755108 -456.08143 0 1151400 -456.08143 -456.08143 0.0082885236 -0.093624267 0.031726775 0.086763063 -456.08143 0 1151500 -456.08143 -456.08143 0.00011432106 -0.00018901177 0.00042084313 0.00011113183 -456.08143 0 1151600 -456.08143 -456.08143 5.1101564e-07 3.580383e-07 1.5828549e-06 -4.0784627e-07 -456.08143 0 1151700 -456.08143 -456.08143 1.5260748e-07 2.2652933e-07 6.4108847e-08 1.6718428e-07 -456.08143 0 1151705 -456.08143 -456.08143 -8.1386661e-09 3.9316832e-08 -3.8685878e-08 -2.5046952e-08 -456.08143 0 Loop time of 7.39917 on 1 procs for 755 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.079898053 -456.08142794 -456.08142794 Force two-norm initial, final = 0.870715 5.49549e-11 Force max component initial, final = 0.679044 3.21872e-11 Final line search alpha, max atom move = 1 3.21872e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2538 | 6.2538 | 6.2538 | 0.0 | 84.52 Neigh | 0.29758 | 0.29758 | 0.29758 | 0.0 | 4.02 Comm | 0.28881 | 0.28881 | 0.28881 | 0.0 | 3.90 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.01 Modify | 0.001543 | 0.001543 | 0.001543 | 0.0 | 0.02 Other | | 0.5571 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151705 -456.01796 -456.01796 138.43644 -400.62329 187.27343 628.65919 -456.01796 0 1151800 -456.01882 -456.01882 -18.801932 -29.888943 -16.621197 -9.8956571 -456.01882 0 1151900 -456.01882 -456.01882 -0.064685998 -0.16492133 -1.5505961 1.5214594 -456.01882 0 1152000 -456.01882 -456.01882 0.22286541 0.088338294 0.8693965 -0.28913856 -456.01882 0 1152100 -456.01882 -456.01882 0.28288264 0.25249202 0.36615136 0.23000454 -456.01882 0 1152200 -456.01882 -456.01882 0.00028696829 -0.0044592738 0.026527128 -0.021206949 -456.01882 0 1152281 -456.01882 -456.01882 -5.9798787e-05 0.0018454138 -0.00033756642 -0.0016872437 -456.01882 0 Loop time of 5.61293 on 1 procs for 576 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 = -456.017957789 -456.018820364 -456.018820364 Force two-norm initial, final = 0.650481 2.08397e-06 Force max component initial, final = 0.514563 1.51082e-06 Final line search alpha, max atom move = 1 1.51082e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4215 | 4.4215 | 4.4215 | 0.0 | 78.77 Neigh | 0.20791 | 0.20791 | 0.20791 | 0.0 | 3.70 Comm | 0.28983 | 0.28983 | 0.28983 | 0.0 | 5.16 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.021571 | 0.021571 | 0.021571 | 0.0 | 0.38 Other | | 0.672 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152281 -455.97831 -455.97831 59.878346 -279.04125 75.292706 383.38358 -455.97831 0 1152300 -455.97859 -455.97859 6.9981553 -33.883442 14.256378 40.621531 -455.97859 0 1152400 -455.97863 -455.97863 -0.86133093 -1.6503049 0.55252556 -1.4862135 -455.97863 0 1152500 -455.97863 -455.97863 2.2818861 1.3355155 1.5866183 3.9235245 -455.97863 0 1152600 -455.97863 -455.97863 -0.7241233 -0.84098064 -0.65550041 -0.67588886 -455.97863 0 1152700 -455.97863 -455.97863 -0.07781327 -0.073849344 -0.059032345 -0.10055812 -455.97863 0 1152800 -455.97863 -455.97863 0.026034817 0.038080543 0.027686834 0.012337074 -455.97863 0 1152900 -455.97863 -455.97863 5.7781653e-05 -0.0021193806 -0.00047337374 0.0027660993 -455.97863 0 1152951 -455.97863 -455.97863 -4.3215493e-05 0.00073500948 6.7600474e-05 -0.00093225643 -455.97863 0 Loop time of 6.4546 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 = -455.978305902 -455.978626873 -455.978626873 Force two-norm initial, final = 0.405425 1.0275e-06 Force max component initial, final = 0.313832 7.6309e-07 Final line search alpha, max atom move = 1 7.6309e-07 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6177 | 5.6177 | 5.6177 | 0.0 | 87.03 Neigh | 0.16143 | 0.16143 | 0.16143 | 0.0 | 2.50 Comm | 0.13916 | 0.13916 | 0.13916 | 0.0 | 2.16 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0013359 | 0.0013359 | 0.0013359 | 0.0 | 0.02 Other | | 0.5347 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152951 -455.96377 -455.96377 -89.480555 -120.83425 -6.513604 -141.09381 -455.96377 0 1153000 -455.96385 -455.96385 4.249547 7.4683197 -2.7891103 8.0694315 -455.96385 0 1153100 -455.96387 -455.96387 -7.1493139 -4.3835622 -14.49552 -2.5688599 -455.96387 0 1153200 -455.96387 -455.96387 -0.87221492 1.0174683 -0.87969103 -2.7544221 -455.96387 0 1153300 -455.96387 -455.96387 -0.21179674 -0.30868393 -0.25868199 -0.068024314 -455.96387 0 1153400 -455.96387 -455.96387 -0.029533905 -0.037594951 -0.026708571 -0.024298194 -455.96387 0 1153459 -455.96387 -455.96387 -0.00095108429 0.0090899577 -0.009667456 -0.0022757546 -455.96387 0 Loop time of 5.04741 on 1 procs for 508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.963765976 -455.963868707 -455.963868707 Force two-norm initial, final = 0.15621 1.23296e-05 Force max component initial, final = 0.115502 7.91343e-06 Final line search alpha, max atom move = 1 7.91343e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9802 | 3.9802 | 3.9802 | 0.0 | 78.86 Neigh | 0.21836 | 0.21836 | 0.21836 | 0.0 | 4.33 Comm | 0.2099 | 0.2099 | 0.2099 | 0.0 | 4.16 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.02 Other | | 0.6378 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153459 -455.97386 -455.97386 -46.576162 148.44739 1.7025562 -289.87844 -455.97386 0 1153500 -455.97395 -455.97395 2.1239912 -3.2553407 5.6760225 3.9512917 -455.97395 0 1153600 -455.97396 -455.97396 0.78942032 4.5842227 -3.1118467 0.89588498 -455.97396 0 1153700 -455.97396 -455.97396 1.8481334 -0.13893488 1.1476136 4.5357216 -455.97396 0 1153800 -455.97396 -455.97396 1.0906263 0.88873858 1.0314661 1.3516741 -455.97396 0 1153900 -455.97396 -455.97396 0.0098003017 -0.041023471 0.031198431 0.039225945 -455.97396 0 1154000 -455.97396 -455.97396 0.017210509 0.0073611233 0.026223205 0.0180472 -455.97396 0 1154100 -455.97396 -455.97396 0.0027895362 -0.012638577 0.013476037 0.0075311487 -455.97396 0 1154200 -455.97396 -455.97396 0.0010698539 -0.00099489119 0.0040543951 0.00015005792 -455.97396 0 1154300 -455.97396 -455.97396 1.2699929e-06 -2.3316107e-06 -1.211238e-07 6.2627132e-06 -455.97396 0 1154364 -455.97396 -455.97396 1.5911691e-07 5.6139834e-07 -2.4440096e-07 1.6035336e-07 -455.97396 0 Loop time of 8.65426 on 1 procs for 905 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.973863215 -455.973962962 -455.973962962 Force two-norm initial, final = 0.270566 5.2061e-10 Force max component initial, final = 0.237288 4.59513e-10 Final line search alpha, max atom move = 1 4.59513e-10 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2362 | 7.2362 | 7.2362 | 0.0 | 83.61 Neigh | 0.073152 | 0.073152 | 0.073152 | 0.0 | 0.85 Comm | 0.41236 | 0.41236 | 0.41236 | 0.0 | 4.76 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.022169 | 0.022169 | 0.022169 | 0.0 | 0.26 Other | | 0.91 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25059 ave 25059 max 25059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25059 Ave neighs/atom = 216.026 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154364 -456.01056 -456.01056 -136.87192 206.33312 -73.536587 -543.41229 -456.01056 0 1154400 -456.011 -456.011 -5.195774 -9.2141443 31.184341 -37.557519 -456.011 0 1154500 -456.01107 -456.01107 0.3999971 -1.1306035 0.088140464 2.2424543 -456.01107 0 1154600 -456.01107 -456.01107 -0.108721 -0.2793268 0.21850534 -0.26534154 -456.01107 0 1154700 -456.01107 -456.01107 -0.00023641483 -0.17418879 0.06477903 0.10870052 -456.01107 0 1154751 -456.01107 -456.01107 0.0037480934 -0.041885708 0.048078455 0.0050515325 -456.01107 0 Loop time of 4.0801 on 1 procs for 387 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 = -456.010563051 -456.011067257 -456.011067257 Force two-norm initial, final = 0.492752 5.27114e-05 Force max component initial, final = 0.444812 3.9352e-05 Final line search alpha, max atom move = 1 3.9352e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2627 | 3.2627 | 3.2627 | 0.0 | 79.97 Neigh | 0.37957 | 0.37957 | 0.37957 | 0.0 | 9.30 Comm | 0.10334 | 0.10334 | 0.10334 | 0.0 | 2.53 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.02 Other | | 0.3336 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154751 -456.071 -456.071 -249.93152 288.647 -261.05423 -777.38734 -456.071 0 1154800 -456.0721 -456.0721 17.553537 40.446879 -19.006208 31.219939 -456.0721 0 1154900 -456.07217 -456.07217 -0.46194631 -0.52098349 -0.56830982 -0.29654563 -456.07217 0 1155000 -456.07217 -456.07217 -0.50149319 -0.38632597 -1.3022344 0.18408078 -456.07217 0 1155100 -456.07217 -456.07217 -0.28972381 -0.78309624 0.17925313 -0.26532833 -456.07217 0 1155200 -456.07217 -456.07217 0.0018321127 0.029223904 -0.052917137 0.029189571 -456.07217 0 1155300 -456.07217 -456.07217 0.00037657694 0.0015943715 0.00086834495 -0.0013329856 -456.07217 0 1155400 -456.07217 -456.07217 -0.00013448142 -0.00012226668 -0.00015710616 -0.00012407141 -456.07217 0 1155403 -456.07217 -456.07217 -8.2236517e-05 -1.1478358e-05 -0.00016506691 -7.0164277e-05 -456.07217 0 Loop time of 6.40825 on 1 procs for 652 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 = -456.071002696 -456.072167209 -456.072167209 Force two-norm initial, final = 0.734066 1.48359e-07 Force max component initial, final = 0.636276 1.35093e-07 Final line search alpha, max atom move = 1 1.35093e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3085 | 5.3085 | 5.3085 | 0.0 | 82.84 Neigh | 0.24896 | 0.24896 | 0.24896 | 0.0 | 3.89 Comm | 0.15285 | 0.15285 | 0.15285 | 0.0 | 2.39 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.01 Modify | 0.0013165 | 0.0013165 | 0.0013165 | 0.0 | 0.02 Other | | 0.6963 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155403 -456.15219 -456.15219 -166.15942 608.35343 -291.23357 -815.59812 -456.15219 0 1155500 -456.15378 -456.15378 -16.179815 -11.578783 -20.980914 -15.979748 -456.15378 0 1155600 -456.15378 -456.15378 -0.13880764 0.20526223 -0.57871426 -0.042970895 -456.15378 0 1155700 -456.15378 -456.15378 -0.038529797 -0.061145903 -0.0118301 -0.04261339 -456.15378 0 1155800 -456.15378 -456.15378 -0.0032885157 -0.0034813714 -0.0030411849 -0.0033429907 -456.15378 0 1155900 -456.15378 -456.15378 -1.4664137e-08 -8.1211742e-08 -8.7206024e-08 1.2442535e-07 -456.15378 0 1156000 -456.15378 -456.15378 2.323213e-09 1.8677271e-08 -2.3759443e-08 1.2051812e-08 -456.15378 0 1156094 -456.15378 -456.15378 -1.9584421e-09 -5.3529756e-09 6.7160598e-09 -7.2384106e-09 -456.15378 0 Loop time of 6.75003 on 1 procs for 691 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.152188827 -456.153784702 -456.153784702 Force two-norm initial, final = 0.893977 9.45881e-12 Force max component initial, final = 0.667445 5.9241e-12 Final line search alpha, max atom move = 1 5.9241e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7626 | 5.7626 | 5.7626 | 0.0 | 85.37 Neigh | 0.2158 | 0.2158 | 0.2158 | 0.0 | 3.20 Comm | 0.18246 | 0.18246 | 0.18246 | 0.0 | 2.70 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.021747 | 0.021747 | 0.021747 | 0.0 | 0.32 Other | | 0.5672 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156094 -456.24944 -456.24944 -199.79822 575.73569 -275.62229 -899.50805 -456.24944 0 1156100 -456.25088 -456.25088 -146.87998 -181.53317 -56.048506 -203.05828 -456.25088 0 1156200 -456.25154 -456.25154 -1.8751965 5.556627 4.4362869 -15.618503 -456.25154 0 1156300 -456.25154 -456.25154 -6.4997589 -5.356198 -5.2374481 -8.9056307 -456.25154 0 1156400 -456.25154 -456.25154 -0.19119428 -0.50269067 1.0836378 -1.15453 -456.25154 0 1156500 -456.25154 -456.25154 -0.025657976 -0.10267184 0.062858865 -0.037160958 -456.25154 0 1156600 -456.25154 -456.25154 -0.0050399231 -0.010787834 0.011898388 -0.016230323 -456.25154 0 1156623 -456.25154 -456.25154 0.00048213434 0.0029148486 -0.002528912 0.0010604664 -456.25154 0 Loop time of 5.33039 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 = -456.249438122 -456.251543496 -456.251543496 Force two-norm initial, final = 0.939378 3.377e-06 Force max component initial, final = 0.73603 2.38428e-06 Final line search alpha, max atom move = 1 2.38428e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0966 | 4.0966 | 4.0966 | 0.0 | 76.85 Neigh | 0.36641 | 0.36641 | 0.36641 | 0.0 | 6.87 Comm | 0.1877 | 0.1877 | 0.1877 | 0.0 | 3.52 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.02 Other | | 0.6784 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156623 -456.35534 -456.35534 -279.51505 650.2261 -382.75424 -1106.017 -456.35534 0 1156700 -456.3581 -456.3581 16.048515 41.936198 -14.468303 20.67765 -456.3581 0 1156800 -456.35815 -456.35815 -2.0602927 1.2018274 -2.4093387 -4.9733667 -456.35815 0 1156900 -456.35815 -456.35815 0.025922583 2.7529266 0.5401144 -3.2152733 -456.35815 0 1157000 -456.35815 -456.35815 -0.040619863 -0.041066122 -0.048362149 -0.032431319 -456.35815 0 1157100 -456.35815 -456.35815 -0.0017797811 -0.0024397909 -0.0015515153 -0.001348037 -456.35815 0 1157200 -456.35815 -456.35815 -3.6694415e-06 -4.9657398e-06 -5.4472853e-06 -5.9529933e-07 -456.35815 0 1157300 -456.35815 -456.35815 -9.8994429e-09 -4.3102083e-09 -8.5188189e-09 -1.6869301e-08 -456.35815 0 1157336 -456.35815 -456.35815 5.3661236e-09 1.0363714e-08 1.0647542e-08 -4.9128852e-09 -456.35815 0 Loop time of 7.09788 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 = -456.35534298 -456.358151181 -456.358151181 Force two-norm initial, final = 1.13205 1.62225e-11 Force max component initial, final = 0.904887 8.71106e-12 Final line search alpha, max atom move = 1 8.71106e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4996 | 5.4996 | 5.4996 | 0.0 | 77.48 Neigh | 0.32962 | 0.32962 | 0.32962 | 0.0 | 4.64 Comm | 0.31208 | 0.31208 | 0.31208 | 0.0 | 4.40 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0014236 | 0.0014236 | 0.0014236 | 0.0 | 0.02 Other | | 0.9548 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157336 -456.46152 -456.46152 -340.41196 699.43364 -374.17285 -1346.4967 -456.46152 0 1157400 -456.46471 -456.46471 -14.710898 -41.939817 -15.589423 13.396546 -456.46471 0 1157500 -456.46483 -456.46483 1.3995495 35.573707 -19.047129 -12.32793 -456.46483 0 1157600 -456.46484 -456.46484 -2.9254356 -10.401286 -6.4574561 8.0824352 -456.46484 0 1157700 -456.46484 -456.46484 0.045551744 -0.55782777 1.3052787 -0.61079569 -456.46484 0 1157800 -456.46484 -456.46484 0.066855456 -0.14227568 0.32291714 0.019924913 -456.46484 0 1157900 -456.46484 -456.46484 0.10008564 0.25378492 -0.012414422 0.058886415 -456.46484 0 1158000 -456.46484 -456.46484 0.26547676 0.32587998 0.33884477 0.13170554 -456.46484 0 1158100 -456.46484 -456.46484 -0.014215271 -0.017266803 -0.019019719 -0.0063592929 -456.46484 0 1158194 -456.46484 -456.46484 -1.7979054e-05 5.5534256e-05 -6.2141924e-05 -4.7329496e-05 -456.46484 0 Loop time of 8.70776 on 1 procs for 858 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 = -456.46151702 -456.464843095 -456.464843095 Force two-norm initial, final = 1.31072 8.2091e-08 Force max component initial, final = 1.10144 5.08293e-08 Final line search alpha, max atom move = 1 5.08293e-08 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1927 | 7.1927 | 7.1927 | 0.0 | 82.60 Neigh | 0.60202 | 0.60202 | 0.60202 | 0.0 | 6.91 Comm | 0.29407 | 0.29407 | 0.29407 | 0.0 | 3.38 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.001734 | 0.001734 | 0.001734 | 0.0 | 0.02 Other | | 0.617 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 120 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158194 -456.55828 -456.55828 -287.10581 705.66296 -394.40219 -1172.5782 -456.55828 0 1158200 -456.5599 -456.5599 -127.60964 -242.3401 -43.467868 -97.020964 -456.5599 0 1158300 -456.56094 -456.56094 -26.641855 -89.103953 14.49781 -5.3194215 -456.56094 0 1158400 -456.56096 -456.56096 -0.16327835 -1.1199304 0.21503925 0.41505609 -456.56096 0 1158500 -456.56096 -456.56096 0.18442428 0.3895783 -0.31060778 0.47430231 -456.56096 0 1158600 -456.56096 -456.56096 -0.052437379 0.08483955 -0.17326419 -0.068887494 -456.56096 0 1158700 -456.56096 -456.56096 -0.18298946 -0.31106594 -0.054443424 -0.18345901 -456.56096 0 1158800 -456.56096 -456.56096 -0.22394205 -0.065175858 -0.36885438 -0.23779592 -456.56096 0 1158900 -456.56096 -456.56096 0.099859816 0.099192874 0.09918355 0.10120302 -456.56096 0 1159000 -456.56096 -456.56096 2.8766034e-05 -0.0020533929 0.0019188892 0.00022080184 -456.56096 0 1159100 -456.56096 -456.56096 -3.3313474e-05 -3.0237409e-05 -2.5925373e-05 -4.377764e-05 -456.56096 0 1159197 -456.56096 -456.56096 -1.0876458e-07 -8.1013687e-09 -1.3525723e-07 -1.8293513e-07 -456.56096 0 Loop time of 9.80916 on 1 procs for 1003 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 = -456.558281968 -456.560961834 -456.560961834 Force two-norm initial, final = 1.19327 2.24083e-10 Force max component initial, final = 0.95897 1.49631e-10 Final line search alpha, max atom move = 1 1.49631e-10 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2388 | 8.2388 | 8.2388 | 0.0 | 83.99 Neigh | 0.45432 | 0.45432 | 0.45432 | 0.0 | 4.63 Comm | 0.43359 | 0.43359 | 0.43359 | 0.0 | 4.42 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.022439 | 0.022439 | 0.022439 | 0.0 | 0.23 Other | | 0.6596 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159197 -456.63275 -456.63275 -146.64196 677.67712 -424.30274 -693.30027 -456.63275 0 1159200 -456.63303 -456.63303 59.036254 -125.56507 571.80386 -269.13003 -456.63303 0 1159300 -456.63406 -456.63406 -12.833168 -26.348347 -25.354019 13.202863 -456.63406 0 1159400 -456.63407 -456.63407 0.49281818 0.12481973 1.044977 0.30865779 -456.63407 0 1159500 -456.63407 -456.63407 -0.24688814 0.98307882 -0.4862795 -1.2374637 -456.63407 0 1159600 -456.63407 -456.63407 0.154762 0.026420675 0.36802838 0.069836932 -456.63407 0 1159700 -456.63407 -456.63407 0.001653628 0.0025634527 0.0010536817 0.0013437496 -456.63407 0 1159779 -456.63407 -456.63407 -4.4771102e-07 -1.3682357e-06 2.3976981e-06 -2.3725954e-06 -456.63407 0 Loop time of 5.89947 on 1 procs for 582 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 = -456.632745394 -456.634071393 -456.634071393 Force two-norm initial, final = 0.886731 7.61782e-09 Force max component initial, final = 0.566903 1.96078e-09 Final line search alpha, max atom move = 1 1.96078e-09 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8102 | 4.8102 | 4.8102 | 0.0 | 81.54 Neigh | 0.38717 | 0.38717 | 0.38717 | 0.0 | 6.56 Comm | 0.134 | 0.134 | 0.134 | 0.0 | 2.27 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.02157 | 0.02157 | 0.02157 | 0.0 | 0.37 Other | | 0.5463 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159779 -456.67263 -456.67263 16.729075 710.03056 -380.12993 -279.7134 -456.67263 0 1159800 -456.67301 -456.67301 -18.153684 31.511713 -81.744902 -4.2278637 -456.67301 0 1159900 -456.67304 -456.67304 -4.6296328 -4.2366431 -1.8214796 -7.8307758 -456.67304 0 1160000 -456.67304 -456.67304 -0.57572375 -0.55063143 -0.48913177 -0.68740805 -456.67304 0 1160100 -456.67304 -456.67304 -0.0059156732 -0.039912067 0.0011110467 0.021054001 -456.67304 0 1160177 -456.67304 -456.67304 -0.0006653242 0.0004046749 -0.00053472986 -0.0018659177 -456.67304 0 Loop time of 3.8848 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 = -456.67262545 -456.673043198 -456.673043198 Force two-norm initial, final = 0.704259 6.75917e-06 Force max component initial, final = 0.58053 1.52574e-06 Final line search alpha, max atom move = 1 1.52574e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1967 | 3.1967 | 3.1967 | 0.0 | 82.29 Neigh | 0.21929 | 0.21929 | 0.21929 | 0.0 | 5.64 Comm | 0.14556 | 0.14556 | 0.14556 | 0.0 | 3.75 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.02 Other | | 0.3224 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160177 -456.66927 -456.66927 -54.882456 297.66715 -424.50245 -37.812066 -456.66927 0 1160200 -456.66933 -456.66933 -1.951067 -2.9021926 5.7072468 -8.6582553 -456.66933 0 1160300 -456.66933 -456.66933 0.4493331 -0.29290241 0.33901798 1.3018837 -456.66933 0 1160400 -456.66933 -456.66933 0.01008127 -0.0089197218 0.0089023724 0.03026116 -456.66933 0 1160500 -456.66933 -456.66933 -0.0062269648 0.012107642 -0.029387258 -0.0014012792 -456.66933 0 1160600 -456.66933 -456.66933 1.2441047e-05 9.9510052e-06 1.2509929e-05 1.4862205e-05 -456.66933 0 1160700 -456.66933 -456.66933 -1.7718388e-08 -3.6369237e-08 5.1268541e-09 -2.191278e-08 -456.66933 0 1160757 -456.66933 -456.66933 -8.5302176e-09 8.2865362e-09 -1.1768596e-08 -2.2108593e-08 -456.66933 0 Loop time of 5.43828 on 1 procs for 580 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 = -456.669269549 -456.669333815 -456.669333815 Force two-norm initial, final = 0.426051 2.35366e-11 Force max component initial, final = 0.347081 1.80759e-11 Final line search alpha, max atom move = 1 1.80759e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6831 | 4.6831 | 4.6831 | 0.0 | 86.11 Neigh | 0.004874 | 0.004874 | 0.004874 | 0.0 | 0.09 Comm | 0.25024 | 0.25024 | 0.25024 | 0.0 | 4.60 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.02 Other | | 0.4987 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160757 -456.61916 -456.61916 101.73341 172.49713 -351.86059 484.56369 -456.61916 0 1160800 -456.61977 -456.61977 4.9827723 15.971789 42.703048 -43.72652 -456.61977 0 1160900 -456.6198 -456.6198 1.7056517 1.385682 1.7998874 1.9313856 -456.6198 0 1160995 -456.6198 -456.6198 0.0056213473 0.017867445 0.018288965 -0.019292369 -456.6198 0 Loop time of 2.45318 on 1 procs for 238 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 = -456.619155927 -456.619803824 -456.619803824 Force two-norm initial, final = 0.528153 8.1514e-05 Force max component initial, final = 0.396176 1.90095e-05 Final line search alpha, max atom move = 1 1.90095e-05 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8052 | 1.8052 | 1.8052 | 0.0 | 73.58 Neigh | 0.20333 | 0.20333 | 0.20333 | 0.0 | 8.29 Comm | 0.134 | 0.134 | 0.134 | 0.0 | 5.46 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.02 Other | | 0.3101 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160995 -456.52397 -456.52397 162.86092 -256.52452 -343.58809 1088.6954 -456.52397 0 1161000 -456.52539 -456.52539 -25.134971 -22.431719 3.8933602 -56.866555 -456.52539 0 1161100 -456.52636 -456.52636 0.97764403 1.7740167 2.066348 -0.90743262 -456.52636 0 1161200 -456.52637 -456.52637 5.6779522 7.3732829 -2.6329774 12.293551 -456.52637 0 1161300 -456.52637 -456.52637 -1.3056563 -2.1343711 -2.3944011 0.6118033 -456.52637 0 1161400 -456.52637 -456.52637 0.0015589025 0.0074993342 0.0021601961 -0.0049828229 -456.52637 0 1161500 -456.52637 -456.52637 0.00039654647 0.00047439643 0.00034528768 0.00036995529 -456.52637 0 1161597 -456.52637 -456.52637 1.2519352e-06 -1.222514e-05 8.1793468e-06 7.8015994e-06 -456.52637 0 Loop time of 5.94476 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 = -456.523965168 -456.526374154 -456.526374154 Force two-norm initial, final = 0.99134 1.42158e-08 Force max component initial, final = 0.890194 9.99832e-09 Final line search alpha, max atom move = 1 9.99832e-09 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1087 | 5.1087 | 5.1087 | 0.0 | 85.94 Neigh | 0.27439 | 0.27439 | 0.27439 | 0.0 | 4.62 Comm | 0.13376 | 0.13376 | 0.13376 | 0.0 | 2.25 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.0012174 | 0.0012174 | 0.0012174 | 0.0 | 0.02 Other | | 0.4265 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 61 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161597 -456.39196 -456.39196 336.65553 -259.29397 -121.5705 1390.8311 -456.39196 0 1161600 -456.39375 -456.39375 -42.416987 -256.26442 -1339.3734 1468.3869 -456.39375 0 1161700 -456.39675 -456.39675 -6.5234023 -11.071562 -10.498546 1.9999009 -456.39675 0 1161800 -456.39677 -456.39677 0.86489141 0.88637291 1.6415621 0.066739192 -456.39677 0 1161900 -456.39677 -456.39677 0.028800787 0.03853264 -0.17444678 0.2223165 -456.39677 0 1162000 -456.39677 -456.39677 0.0049655617 -0.096414646 0.040177226 0.071134105 -456.39677 0 1162021 -456.39677 -456.39677 0.002178029 0.0050800082 -0.00020225184 0.0016563305 -456.39677 0 Loop time of 4.37061 on 1 procs for 424 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 = -456.391956273 -456.396774031 -456.396774031 Force two-norm initial, final = 1.21874 5.03586e-06 Force max component initial, final = 1.13735 4.15591e-06 Final line search alpha, max atom move = 1 4.15591e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.561 | 3.561 | 3.561 | 0.0 | 81.48 Neigh | 0.44229 | 0.44229 | 0.44229 | 0.0 | 10.12 Comm | 0.11734 | 0.11734 | 0.11734 | 0.0 | 2.68 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.02 Other | | 0.2489 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25120 ave 25120 max 25120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25120 Ave neighs/atom = 216.552 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162021 -456.23583 -456.23583 454.80859 -324.63005 -57.965901 1747.0217 -456.23583 0 1162100 -456.24206 -456.24206 32.328061 33.973537 20.134726 42.87592 -456.24206 0 1162200 -456.24218 -456.24218 -3.4349413 -0.15895607 -2.3524201 -7.7934478 -456.24218 0 1162300 -456.24219 -456.24219 -4.4579362 -4.0804258 -6.6927394 -2.6006435 -456.24219 0 1162400 -456.24219 -456.24219 0.097226472 -0.028269713 0.12150497 0.19844416 -456.24219 0 1162500 -456.24219 -456.24219 0.0057450877 -0.017028167 -0.014136352 0.048399781 -456.24219 0 1162600 -456.24219 -456.24219 3.9156595e-05 -0.00060283827 0.0004098948 0.00031041326 -456.24219 0 1162700 -456.24219 -456.24219 9.1096266e-05 -0.0002068031 0.00038919362 9.0898286e-05 -456.24219 0 1162758 -456.24219 -456.24219 -7.4038269e-09 2.0032327e-06 8.3630226e-08 -2.1090744e-06 -456.24219 0 Loop time of 7.5469 on 1 procs for 737 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 = -456.235828843 -456.242185875 -456.242185875 Force two-norm initial, final = 1.52249 4.01226e-09 Force max component initial, final = 1.42899 1.72488e-09 Final line search alpha, max atom move = 1 1.72488e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2595 | 6.2595 | 6.2595 | 0.0 | 82.94 Neigh | 0.54161 | 0.54161 | 0.54161 | 0.0 | 7.18 Comm | 0.18168 | 0.18168 | 0.18168 | 0.0 | 2.41 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.021879 | 0.021879 | 0.021879 | 0.0 | 0.29 Other | | 0.5419 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 122 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162758 -456.06578 -456.06578 426.22081 -486.52673 -82.149509 1847.3387 -456.06578 0 1162800 -456.0727 -456.0727 -151.75705 -194.22916 -184.46732 -76.574672 -456.0727 0 1162900 -456.07304 -456.07304 -1.4598793 -3.3129721 2.2913078 -3.3579737 -456.07304 0 1163000 -456.07307 -456.07307 3.7006671 -24.629619 45.605319 -9.8736988 -456.07307 0 1163100 -456.07309 -456.07309 -4.7022757 -12.014985 -0.10190974 -1.9899323 -456.07309 0 1163200 -456.07309 -456.07309 0.81337061 0.50005237 1.9135265 0.026532923 -456.07309 0 1163300 -456.07309 -456.07309 -0.16744935 -0.21421789 -0.043861523 -0.24426862 -456.07309 0 1163400 -456.07309 -456.07309 -0.0059635776 -0.024667931 -0.040993486 0.047770684 -456.07309 0 1163500 -456.07309 -456.07309 -0.011389986 0.01868227 -0.0030288965 -0.04982333 -456.07309 0 1163600 -456.07309 -456.07309 4.3587187e-07 -2.5574886e-06 1.5405426e-07 3.71105e-06 -456.07309 0 1163700 -456.07309 -456.07309 -3.4329566e-08 -3.4319746e-08 -3.8403612e-08 -3.0265341e-08 -456.07309 0 1163761 -456.07309 -456.07309 -4.3867873e-10 3.3673682e-10 -1.8198209e-09 1.6704795e-10 -456.07309 0 Loop time of 10.0137 on 1 procs for 1003 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.065780619 -456.073088439 -456.073088439 Force two-norm initial, final = 1.63929 3.23075e-12 Force max component initial, final = 1.51147 1.48937e-12 Final line search alpha, max atom move = 1 1.48937e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.988 | 7.988 | 7.988 | 0.0 | 79.77 Neigh | 0.44832 | 0.44832 | 0.44832 | 0.0 | 4.48 Comm | 0.47347 | 0.47347 | 0.47347 | 0.0 | 4.73 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.0019805 | 0.0019805 | 0.0019805 | 0.0 | 0.02 Other | | 1.102 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 Neighbor list builds = 116 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163761 -455.89266 -455.89266 407.8536 -586.83798 -32.205394 1842.6042 -455.89266 0 1163800 -455.89986 -455.89986 -139.97203 -217.8925 21.286041 -223.30962 -455.89986 0 1163900 -455.90033 -455.90033 -0.74107935 22.17571 -28.366047 3.9670989 -455.90033 0 1164000 -455.90034 -455.90034 -5.7061118 -2.4132894 -11.796134 -2.9089123 -455.90034 0 1164100 -455.90034 -455.90034 0.072597685 -0.058562255 0.0041530093 0.2722023 -455.90034 0 1164200 -455.90034 -455.90034 -0.072252872 -0.044862447 0.026540437 -0.19843661 -455.90034 0 1164300 -455.90034 -455.90034 -0.021895848 -0.028404702 -0.018532021 -0.018750819 -455.90034 0 1164319 -455.90034 -455.90034 0.0019078903 -0.00014298938 0.0023820353 0.003484625 -455.90034 0 Loop time of 5.72256 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 = -455.892655411 -455.900343071 -455.900343071 Force two-norm initial, final = 1.65951 6.18693e-06 Force max component initial, final = 1.50808 2.8515e-06 Final line search alpha, max atom move = 1 2.8515e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6494 | 4.6494 | 4.6494 | 0.0 | 81.25 Neigh | 0.40695 | 0.40695 | 0.40695 | 0.0 | 7.11 Comm | 0.11319 | 0.11319 | 0.11319 | 0.0 | 1.98 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.02 Other | | 0.5517 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 Neighbor list builds = 88 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164319 -455.97193 -455.97193 -155.27925 6.823342 252.37045 -725.03154 -455.97193 0 1164400 -455.97306 -455.97306 -47.601857 -63.968009 20.420512 -99.258076 -455.97306 0 1164500 -455.97308 -455.97308 -0.36359094 -0.15406275 -0.26545259 -0.67125748 -455.97308 0 1164600 -455.97308 -455.97308 -0.056993047 -0.31565083 -0.010125457 0.15479715 -455.97308 0 1164700 -455.97308 -455.97308 -0.0011423066 -0.0021844363 -0.00018753944 -0.0010549441 -455.97308 0 1164800 -455.97308 -455.97308 -5.2003849e-07 -5.4196487e-07 -4.6811953e-07 -5.5003106e-07 -455.97308 0 1164900 -455.97308 -455.97308 -2.6204638e-08 -3.4925005e-08 3.2430678e-08 -7.6119588e-08 -455.97308 0 1165000 -455.97308 -455.97308 -1.1997295e-10 1.0784571e-09 -7.8335232e-09 6.3951473e-09 -455.97308 0 1165003 -455.97308 -455.97308 2.028742e-09 -3.4466846e-09 4.9970856e-09 4.5358249e-09 -455.97308 0 Loop time of 6.73822 on 1 procs for 684 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 = -455.971932851 -455.973076784 -455.973076784 Force two-norm initial, final = 0.656584 6.80368e-12 Force max component initial, final = 0.593594 4.09043e-12 Final line search alpha, max atom move = 1 4.09043e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8073 | 5.8073 | 5.8073 | 0.0 | 86.18 Neigh | 0.31106 | 0.31106 | 0.31106 | 0.0 | 4.62 Comm | 0.1585 | 0.1585 | 0.1585 | 0.0 | 2.35 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0013077 | 0.0013077 | 0.0013077 | 0.0 | 0.02 Other | | 0.4598 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165003 -455.80665 -455.80665 380.71777 -624.12614 45.304332 1720.9751 -455.80665 0 1165100 -455.81288 -455.81288 -8.1853003 -8.1099371 -11.037386 -5.4085775 -455.81288 0 1165200 -455.8129 -455.8129 1.5354812 1.744244 1.266369 1.5958307 -455.8129 0 1165300 -455.8129 -455.8129 -0.048217327 0.27997791 -0.37842278 -0.046207102 -455.8129 0 1165400 -455.8129 -455.8129 -0.035873569 -0.045160394 -0.050135556 -0.012324758 -455.8129 0 1165500 -455.8129 -455.8129 -8.2126444e-06 -1.0972807e-05 -3.2024726e-05 1.83596e-05 -455.8129 0 1165600 -455.8129 -455.8129 -3.3750742e-07 7.7841468e-07 4.5648801e-06 -6.355817e-06 -455.8129 0 1165675 -455.8129 -455.8129 -2.7725815e-08 -3.9225164e-08 -1.6542358e-08 -2.7409922e-08 -455.8129 0 Loop time of 6.69591 on 1 procs for 672 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.806654319 -455.812898604 -455.812898604 Force two-norm initial, final = 1.56849 5.91958e-11 Force max component initial, final = 1.40883 3.21262e-11 Final line search alpha, max atom move = 1 3.21262e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4376 | 5.4376 | 5.4376 | 0.0 | 81.21 Neigh | 0.39899 | 0.39899 | 0.39899 | 0.0 | 5.96 Comm | 0.29356 | 0.29356 | 0.29356 | 0.0 | 4.38 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 0.02 Other | | 0.5642 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165675 -455.65782 -455.65782 361.15508 -590.80366 54.161607 1620.1073 -455.65782 0 1165700 -455.66272 -455.66272 -87.73611 -205.2821 3.5499211 -61.476152 -455.66272 0 1165800 -455.66322 -455.66322 -3.6415703 2.0511595 -19.862792 6.8869214 -455.66322 0 1165900 -455.66322 -455.66322 0.13430351 0.29500242 0.73394258 -0.62603448 -455.66322 0 1166000 -455.66322 -455.66322 0.017791386 -0.97782236 1.155122 -0.12392544 -455.66322 0 1166100 -455.66322 -455.66322 -0.010639156 -0.03498048 0.037872626 -0.034809614 -455.66322 0 1166200 -455.66322 -455.66322 -2.0575394e-05 9.5781207e-05 -0.00040427805 0.00024677066 -455.66322 0 1166300 -455.66322 -455.66322 -7.9786086e-08 -1.0569845e-06 1.0158012e-06 -1.9817501e-07 -455.66322 0 1166400 -455.66322 -455.66322 2.3327852e-08 5.3644201e-09 3.6472538e-08 2.8146598e-08 -455.66322 0 1166500 -455.66322 -455.66322 -1.4613453e-09 -1.3640422e-08 -1.3154454e-09 1.0571831e-08 -455.66322 0 1166503 -455.66322 -455.66322 -4.9266104e-09 -8.7077618e-09 -4.5567139e-09 -1.5153556e-09 -455.66322 0 Loop time of 8.09012 on 1 procs for 828 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 = -455.657820007 -455.663222005 -455.663222005 Force two-norm initial, final = 1.47662 8.6935e-12 Force max component initial, final = 1.3266 7.13339e-12 Final line search alpha, max atom move = 1 7.13339e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7588 | 6.7588 | 6.7588 | 0.0 | 83.54 Neigh | 0.29362 | 0.29362 | 0.29362 | 0.0 | 3.63 Comm | 0.19894 | 0.19894 | 0.19894 | 0.0 | 2.46 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.042488 | 0.042488 | 0.042488 | 0.0 | 0.53 Other | | 0.7959 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166503 -455.5273 -455.5273 322.83225 -533.46506 59.38143 1442.5804 -455.5273 0 1166600 -455.5315 -455.5315 -8.2014948 -2.1185261 -15.454248 -7.03171 -455.5315 0 1166700 -455.53151 -455.53151 -1.2035947 -2.7132747 0.40565386 -1.3031634 -455.53151 0 1166800 -455.53151 -455.53151 -0.75341926 0.019281334 -0.94096289 -1.3385762 -455.53151 0 1166900 -455.53151 -455.53151 -0.01765172 -0.11192036 -0.091349336 0.15031453 -455.53151 0 1166961 -455.53151 -455.53151 -0.04046327 -0.067330784 -0.0091629729 -0.044896053 -455.53151 0 Loop time of 4.62081 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 = -455.527304229 -455.531514654 -455.531514654 Force two-norm initial, final = 1.31637 7.23957e-05 Force max component initial, final = 1.18152 5.5168e-05 Final line search alpha, max atom move = 1 5.5168e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6654 | 3.6654 | 3.6654 | 0.0 | 79.32 Neigh | 0.32048 | 0.32048 | 0.32048 | 0.0 | 6.94 Comm | 0.16355 | 0.16355 | 0.16355 | 0.0 | 3.54 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.02 Other | | 0.4703 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166961 -455.41848 -455.41848 245.11431 -520.09757 56.436137 1199.0044 -455.41848 0 1167000 -455.4212 -455.4212 -36.65301 16.12995 -38.724124 -87.364855 -455.4212 0 1167100 -455.42135 -455.42135 4.0197951 10.134228 -8.3083264 10.233484 -455.42135 0 1167200 -455.42136 -455.42136 2.7868815 6.2762403 0.40948541 1.6749187 -455.42136 0 1167300 -455.42136 -455.42136 -0.24490149 -0.56432787 -0.021976265 -0.14840034 -455.42136 0 1167400 -455.42136 -455.42136 -0.0023198773 0.0053669149 -0.0040525186 -0.0082740281 -455.42136 0 1167500 -455.42136 -455.42136 -0.00082231221 0.0024230374 -0.00075021808 -0.0041397559 -455.42136 0 1167600 -455.42136 -455.42136 -2.2043175e-06 -3.9074866e-06 -1.0260596e-06 -1.6794063e-06 -455.42136 0 1167661 -455.42136 -455.42136 4.5085972e-07 -1.1687803e-06 1.0799278e-07 2.4133667e-06 -455.42136 0 Loop time of 6.82173 on 1 procs for 700 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 = -455.418480569 -455.421355989 -455.421355989 Force two-norm initial, final = 1.11612 2.23506e-09 Force max component initial, final = 0.982249 1.97691e-09 Final line search alpha, max atom move = 1 1.97691e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7956 | 5.7956 | 5.7956 | 0.0 | 84.96 Neigh | 0.20816 | 0.20816 | 0.20816 | 0.0 | 3.05 Comm | 0.19957 | 0.19957 | 0.19957 | 0.0 | 2.93 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0218 | 0.0218 | 0.0218 | 0.0 | 0.32 Other | | 0.5963 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167661 -455.33489 -455.33489 315.49528 -309.20376 285.20216 970.48743 -455.33489 0 1167700 -455.33668 -455.33668 -43.916861 -67.088226 23.679763 -88.34212 -455.33668 0 1167800 -455.33676 -455.33676 -0.42161937 -0.20939656 0.19461336 -1.2500749 -455.33676 0 1167900 -455.33676 -455.33676 -0.48176852 -0.29466529 -3.1754661 2.0248258 -455.33676 0 1168000 -455.33676 -455.33676 0.20061083 -0.083617783 -0.18505872 0.87050898 -455.33676 0 1168100 -455.33676 -455.33676 -0.21024547 -0.23053864 -0.094440301 -0.30575748 -455.33676 0 1168200 -455.33676 -455.33676 -0.00056511712 -0.0026821625 1.3543461e-05 0.00097326772 -455.33676 0 1168300 -455.33676 -455.33676 -0.00017029624 -0.00056841548 0.00022105791 -0.00016353116 -455.33676 0 1168400 -455.33676 -455.33676 2.3267823e-05 2.1929763e-05 2.5605976e-05 2.2267731e-05 -455.33676 0 1168466 -455.33676 -455.33676 1.3125463e-08 -1.1335765e-08 5.336068e-08 -2.6485273e-09 -455.33676 0 Loop time of 7.7859 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 = -455.334890996 -455.336763705 -455.336763705 Force two-norm initial, final = 0.902037 5.20005e-11 Force max component initial, final = 0.795184 4.37258e-11 Final line search alpha, max atom move = 1 4.37258e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4012 | 6.4012 | 6.4012 | 0.0 | 82.22 Neigh | 0.11951 | 0.11951 | 0.11951 | 0.0 | 1.53 Comm | 0.36033 | 0.36033 | 0.36033 | 0.0 | 4.63 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.0015779 | 0.0015779 | 0.0015779 | 0.0 | 0.02 Other | | 0.903 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168466 -455.27874 -455.27874 128.62117 -265.78382 26.29404 625.3533 -455.27874 0 1168500 -455.27948 -455.27948 -6.3482145 -2.5472294 -7.2298324 -9.2675816 -455.27948 0 1168600 -455.27951 -455.27951 2.6113919 1.3990048 6.2656427 0.16952837 -455.27951 0 1168700 -455.27951 -455.27951 5.7488403 7.9482977 5.1384923 4.159731 -455.27951 0 1168800 -455.27951 -455.27951 0.28066064 -0.85704701 0.32831411 1.3707148 -455.27951 0 1168900 -455.27951 -455.27951 0.010797648 1.0422196 -0.46090292 -0.54892378 -455.27951 0 1169000 -455.27951 -455.27951 -0.0017436777 -0.0056230963 0.00999514 -0.0096030767 -455.27951 0 1169100 -455.27951 -455.27951 -0.00023298135 0.00075464886 -0.00027741203 -0.0011761809 -455.27951 0 1169200 -455.27951 -455.27951 5.3240594e-07 4.1775054e-07 -2.515452e-06 3.6949193e-06 -455.27951 0 1169290 -455.27951 -455.27951 7.6411711e-09 -3.6601398e-08 2.431231e-08 3.5212601e-08 -455.27951 0 Loop time of 7.84644 on 1 procs for 824 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 = -455.278740999 -455.279512134 -455.279512134 Force two-norm initial, final = 0.579691 5.1573e-11 Force max component initial, final = 0.512501 3.00014e-11 Final line search alpha, max atom move = 1 3.00014e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9435 | 6.9435 | 6.9435 | 0.0 | 88.49 Neigh | 0.18273 | 0.18273 | 0.18273 | 0.0 | 2.33 Comm | 0.18398 | 0.18398 | 0.18398 | 0.0 | 2.34 Output | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.00 Modify | 0.0016499 | 0.0016499 | 0.0016499 | 0.0 | 0.02 Other | | 0.5342 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24973 ave 24973 max 24973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24973 Ave neighs/atom = 215.284 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169290 -455.25053 -455.25053 129.09703 -66.629286 60.880853 393.03951 -455.25053 0 1169300 -455.25071 -455.25071 1.5091786 18.089726 9.632041 -23.194231 -455.25071 0 1169400 -455.25077 -455.25077 0.096232843 0.29521747 0.061058735 -0.067577674 -455.25077 0 1169500 -455.25077 -455.25077 1.1511626 1.3890631 1.6386224 0.42580228 -455.25077 0 1169600 -455.25077 -455.25077 0.31727081 0.58148284 0.10315611 0.26717349 -455.25077 0 1169700 -455.25077 -455.25077 0.005647086 0.062716141 -0.026454224 -0.019320658 -455.25077 0 1169800 -455.25077 -455.25077 1.0950499e-06 -7.0661029e-05 7.0462231e-05 3.4839471e-06 -455.25077 0 1169900 -455.25077 -455.25077 2.2798486e-07 1.0450167e-06 5.8205352e-07 -9.4311562e-07 -455.25077 0 1169971 -455.25077 -455.25077 -6.2288542e-09 -1.2289336e-08 -1.4231354e-09 -4.974091e-09 -455.25077 0 Loop time of 6.55341 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 = -455.250526974 -455.250774082 -455.250774082 Force two-norm initial, final = 0.341021 1.55027e-11 Force max component initial, final = 0.322142 1.00736e-11 Final line search alpha, max atom move = 1 1.00736e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.607 | 5.607 | 5.607 | 0.0 | 85.56 Neigh | 0.10251 | 0.10251 | 0.10251 | 0.0 | 1.56 Comm | 0.13972 | 0.13972 | 0.13972 | 0.0 | 2.13 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0013392 | 0.0013392 | 0.0013392 | 0.0 | 0.02 Other | | 0.7025 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24985 ave 24985 max 24985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24985 Ave neighs/atom = 215.388 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169971 -455.25122 -455.25122 64.872498 77.017141 45.792615 71.807737 -455.25122 0 1170000 -455.25125 -455.25125 25.798371 20.52469 66.978912 -10.108488 -455.25125 0 1170100 -455.25126 -455.25126 0.58726255 -2.6499131 0.80311085 3.6085899 -455.25126 0 1170200 -455.25126 -455.25126 1.0280682 1.815924 0.86792415 0.40035647 -455.25126 0 1170300 -455.25126 -455.25126 -0.038510784 -0.11060163 0.006376209 -0.011306934 -455.25126 0 1170397 -455.25126 -455.25126 -0.00023870641 -0.00058354135 0.0001600941 -0.00029267197 -455.25126 0 Loop time of 4.1259 on 1 procs for 426 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 = -455.251216072 -455.251259075 -455.251259075 Force two-norm initial, final = 0.0986619 5.57225e-07 Force max component initial, final = 0.06313 4.7833e-07 Final line search alpha, max atom move = 1 4.7833e-07 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3244 | 3.3244 | 3.3244 | 0.0 | 80.57 Neigh | 0.062441 | 0.062441 | 0.062441 | 0.0 | 1.51 Comm | 0.18328 | 0.18328 | 0.18328 | 0.0 | 4.44 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.02 Other | | 0.5547 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170397 -455.28002 -455.28002 -28.012603 163.36086 -13.850338 -233.54833 -455.28002 0 1170400 -455.28009 -455.28009 62.618893 -133.78379 406.6544 -85.013928 -455.28009 0 1170500 -455.28021 -455.28021 -4.4092956 -9.4867852 -0.68789987 -3.0532018 -455.28021 0 1170600 -455.28021 -455.28021 0.044501347 0.64325123 -0.51807168 0.0083244922 -455.28021 0 1170700 -455.28021 -455.28021 -0.5121763 -0.42166143 -0.35744048 -0.757427 -455.28021 0 1170800 -455.28021 -455.28021 0.029455597 -0.053310086 0.014864486 0.12681239 -455.28021 0 1170900 -455.28021 -455.28021 0.0004037827 0.0016476293 -0.00034915251 -8.7128629e-05 -455.28021 0 1171000 -455.28021 -455.28021 3.4727677e-06 -5.2026703e-07 8.2085808e-06 2.7299893e-06 -455.28021 0 1171065 -455.28021 -455.28021 -1.2324094e-07 -8.2181774e-08 -5.0816071e-08 -2.3672496e-07 -455.28021 0 Loop time of 6.32124 on 1 procs for 668 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 = -455.280017276 -455.280214684 -455.280214684 Force two-norm initial, final = 0.250955 2.10167e-10 Force max component initial, final = 0.191444 1.94052e-10 Final line search alpha, max atom move = 1 1.94052e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3775 | 5.3775 | 5.3775 | 0.0 | 85.07 Neigh | 0.12796 | 0.12796 | 0.12796 | 0.0 | 2.02 Comm | 0.1788 | 0.1788 | 0.1788 | 0.0 | 2.83 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.00 Modify | 0.001343 | 0.001343 | 0.001343 | 0.0 | 0.02 Other | | 0.6354 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171065 -455.33571 -455.33571 -116.87704 295.58515 -23.320814 -622.89545 -455.33571 0 1171100 -455.33669 -455.33669 -16.564035 -121.65807 57.838789 14.127174 -455.33669 0 1171200 -455.33689 -455.33689 -8.8697735 -12.873807 -3.0376576 -10.697856 -455.33689 0 1171300 -455.33691 -455.33691 -6.1189311 -5.5397144 -10.923103 -1.8939763 -455.33691 0 1171400 -455.33691 -455.33691 0.26183054 -0.12357069 1.0830085 -0.17394621 -455.33691 0 1171500 -455.33691 -455.33691 0.55196055 -0.20762017 0.65858258 1.2049193 -455.33691 0 1171600 -455.33691 -455.33691 0.043240489 -0.033997577 0.083484065 0.080234978 -455.33691 0 1171692 -455.33691 -455.33691 -9.5618669e-05 -0.00039840484 -0.00035859054 0.00047013937 -455.33691 0 Loop time of 6.46862 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.335708576 -455.336911617 -455.336911617 Force two-norm initial, final = 0.589305 7.89761e-07 Force max component initial, final = 0.510584 3.85385e-07 Final line search alpha, max atom move = 1 3.85385e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1613 | 5.1613 | 5.1613 | 0.0 | 79.79 Neigh | 0.48826 | 0.48826 | 0.48826 | 0.0 | 7.55 Comm | 0.29329 | 0.29329 | 0.29329 | 0.0 | 4.53 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.02 Other | | 0.5244 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171692 -455.42132 -455.42132 -150.45896 347.35411 -189.33828 -609.39272 -455.42132 0 1171700 -455.42249 -455.42249 31.625341 168.47202 19.69942 -93.295418 -455.42249 0 1171800 -455.42331 -455.42331 17.243481 67.898215 -23.531995 7.3642233 -455.42331 0 1171900 -455.42334 -455.42334 5.5610852 4.4302299 7.4186199 4.8344056 -455.42334 0 1172000 -455.42334 -455.42334 -2.0354932 -4.9572585 -4.4063121 3.257091 -455.42334 0 1172100 -455.42334 -455.42334 0.024286347 0.86799064 -0.30195867 -0.49317292 -455.42334 0 1172200 -455.42334 -455.42334 0.087440879 0.092811739 0.095675513 0.073835387 -455.42334 0 1172300 -455.42334 -455.42334 -0.015858402 0.0067755138 -0.0094739193 -0.044876801 -455.42334 0 1172400 -455.42334 -455.42334 -0.00014554267 -0.0078750406 0.00834621 -0.0009077974 -455.42334 0 1172500 -455.42334 -455.42334 -2.5732279e-07 1.5592211e-05 1.0861991e-05 -2.722617e-05 -455.42334 0 1172506 -455.42334 -455.42334 -1.0405522e-05 -1.1169235e-05 -3.5017083e-06 -1.6545621e-05 -455.42334 0 Loop time of 8.26916 on 1 procs for 814 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 = -455.421316349 -455.423342148 -455.423342148 Force two-norm initial, final = 0.641353 1.69935e-08 Force max component initial, final = 0.499423 1.35599e-08 Final line search alpha, max atom move = 1 1.35599e-08 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6643 | 6.6643 | 6.6643 | 0.0 | 80.59 Neigh | 0.47567 | 0.47567 | 0.47567 | 0.0 | 5.75 Comm | 0.35658 | 0.35658 | 0.35658 | 0.0 | 4.31 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.001631 | 0.001631 | 0.001631 | 0.0 | 0.02 Other | | 0.7706 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 106 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172506 -455.53446 -455.53446 -115.4195 541.06775 38.516254 -925.8425 -455.53446 0 1172600 -455.53706 -455.53706 12.340434 28.042961 -0.56288166 9.5412218 -455.53706 0 1172700 -455.53709 -455.53709 -1.5847686 -0.045641455 -1.9214904 -2.7871738 -455.53709 0 1172800 -455.53709 -455.53709 -1.7935415 -1.4190021 -1.5788851 -2.3827372 -455.53709 0 1172900 -455.53709 -455.53709 1.1144678 1.1747399 1.168288 1.0003755 -455.53709 0 1173000 -455.53709 -455.53709 -0.00013363714 -0.21645651 0.22312613 -0.00707053 -455.53709 0 1173100 -455.53709 -455.53709 -0.048282551 -0.066946164 0.025964606 -0.10386609 -455.53709 0 1173114 -455.53709 -455.53709 0.0094674972 0.073314075 0.042839656 -0.087751239 -455.53709 0 Loop time of 6.20809 on 1 procs for 608 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 = -455.534464919 -455.537091163 -455.537091163 Force two-norm initial, final = 0.927278 0.000116629 Force max component initial, final = 0.758563 7.19032e-05 Final line search alpha, max atom move = 1 7.19032e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0456 | 5.0456 | 5.0456 | 0.0 | 81.27 Neigh | 0.36805 | 0.36805 | 0.36805 | 0.0 | 5.93 Comm | 0.21769 | 0.21769 | 0.21769 | 0.0 | 3.51 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0012102 | 0.0012102 | 0.0012102 | 0.0 | 0.02 Other | | 0.5753 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173114 -455.66919 -455.66919 -285.98841 361.94349 20.119274 -1240.028 -455.66919 0 1173200 -455.67318 -455.67318 -10.007999 -58.34136 -16.223797 44.54116 -455.67318 0 1173300 -455.67329 -455.67329 3.4182174 -0.97824871 3.8618114 7.3710895 -455.67329 0 1173400 -455.67329 -455.67329 -1.9998192 -4.7673304 3.7539375 -4.9860645 -455.67329 0 1173500 -455.67329 -455.67329 0.15415885 0.011343907 0.26112887 0.19000379 -455.67329 0 1173600 -455.67329 -455.67329 -0.43569379 -0.27488606 -0.5452534 -0.4869419 -455.67329 0 1173700 -455.67329 -455.67329 -0.0063851303 0.053469928 -0.043632228 -0.028993091 -455.67329 0 1173800 -455.67329 -455.67329 -0.0077512508 -0.018322679 -0.013366318 0.0084352441 -455.67329 0 1173900 -455.67329 -455.67329 7.2145859e-05 3.2546278e-05 5.8057567e-06 0.00017808554 -455.67329 0 1173976 -455.67329 -455.67329 -1.4911782e-09 2.0857559e-07 1.6197577e-06 -1.8328069e-06 -455.67329 0 Loop time of 8.7336 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 = -455.66919257 -455.673290345 -455.673290345 Force two-norm initial, final = 1.11862 2.01728e-09 Force max component initial, final = 1.0158 1.50151e-09 Final line search alpha, max atom move = 1 1.50151e-09 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.022 | 7.022 | 7.022 | 0.0 | 80.40 Neigh | 0.48644 | 0.48644 | 0.48644 | 0.0 | 5.57 Comm | 0.33458 | 0.33458 | 0.33458 | 0.0 | 3.83 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.038434 | 0.038434 | 0.038434 | 0.0 | 0.44 Other | | 0.8518 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 Neighbor list builds = 106 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173976 -455.82299 -455.82299 -323.58768 550.92951 -63.914583 -1457.778 -455.82299 0 1174000 -455.82751 -455.82751 125.15966 -28.336919 339.96806 63.847834 -455.82751 0 1174100 -455.82839 -455.82839 -3.4212946 -3.4578513 -11.963825 5.1577923 -455.82839 0 1174200 -455.82841 -455.82841 -1.5440776 -3.0028864 -3.0131366 1.3837902 -455.82841 0 1174300 -455.82841 -455.82841 -0.53915538 -1.7632572 0.10264249 0.043148595 -455.82841 0 1174400 -455.82841 -455.82841 0.1764699 -0.069234948 0.2167213 0.38192335 -455.82841 0 1174500 -455.82841 -455.82841 0.031247807 0.05999806 0.03801557 -0.0042702103 -455.82841 0 1174600 -455.82841 -455.82841 0.0049315852 0.0078641714 0.0065085121 0.00042207207 -455.82841 0 1174700 -455.82841 -455.82841 0.00028039587 0.01131945 -0.021485943 0.011007681 -455.82841 0 1174702 -455.82841 -455.82841 -0.0002509128 -0.0010342512 -0.00012954137 0.00041105415 -455.82841 0 Loop time of 7.35605 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.822993106 -455.828413748 -455.828413748 Force two-norm initial, final = 1.34002 2.86014e-06 Force max component initial, final = 1.19387 8.46598e-07 Final line search alpha, max atom move = 1 8.46598e-07 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8124 | 5.8124 | 5.8124 | 0.0 | 79.02 Neigh | 0.50358 | 0.50358 | 0.50358 | 0.0 | 6.85 Comm | 0.23688 | 0.23688 | 0.23688 | 0.0 | 3.22 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.00 Modify | 0.021805 | 0.021805 | 0.021805 | 0.0 | 0.30 Other | | 0.7811 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174702 -455.98835 -455.98835 -279.53201 586.43815 -40.997322 -1384.0368 -455.98835 0 1174800 -455.99397 -455.99397 -68.224945 -109.51191 -28.280855 -66.882065 -455.99397 0 1174900 -455.9941 -455.9941 -1.4913335 -1.6485532 -0.98505447 -1.8403928 -455.9941 0 1175000 -455.9941 -455.9941 -0.17505911 -0.33708551 -0.81417215 0.62608033 -455.9941 0 1175100 -455.9941 -455.9941 -0.15836977 -0.059249801 -0.55330705 0.13744753 -455.9941 0 1175200 -455.9941 -455.9941 -0.24324757 -0.1179808 -0.34956754 -0.26219437 -455.9941 0 1175300 -455.9941 -455.9941 -0.018294537 0.022978805 -0.0095281872 -0.068334228 -455.9941 0 1175400 -455.9941 -455.9941 -0.035496347 -0.0047221325 -0.043645565 -0.058121342 -455.9941 0 1175458 -455.9941 -455.9941 -0.00013285619 0.0062968172 0.0069545957 -0.013649981 -455.9941 0 Loop time of 7.92693 on 1 procs for 756 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.988351794 -455.994103948 -455.994103948 Force two-norm initial, final = 1.30358 2.10408e-05 Force max component initial, final = 1.13315 1.11773e-05 Final line search alpha, max atom move = 1 1.11773e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0794 | 6.0794 | 6.0794 | 0.0 | 76.69 Neigh | 0.71071 | 0.71071 | 0.71071 | 0.0 | 8.97 Comm | 0.29525 | 0.29525 | 0.29525 | 0.0 | 3.72 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0015028 | 0.0015028 | 0.0015028 | 0.0 | 0.02 Other | | 0.8398 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 148 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175458 -456.15603 -456.15603 -281.01426 551.59924 -15.73483 -1378.9072 -456.15603 0 1175500 -456.16149 -456.16149 -68.29332 -25.50101 -116.0878 -63.291144 -456.16149 0 1175600 -456.1619 -456.1619 12.658623 17.49076 -40.332324 60.817434 -456.1619 0 1175700 -456.16191 -456.16191 -3.7934351 -3.4925872 -0.0063909877 -7.8813273 -456.16191 0 1175800 -456.16191 -456.16191 0.33755891 -0.20777499 0.64752014 0.57293159 -456.16191 0 1175900 -456.16191 -456.16191 -0.0077755819 -0.009906412 -0.0011075667 -0.012312767 -456.16191 0 1175953 -456.16191 -456.16191 0.00065659163 0.00059941222 0.00088100856 0.0004893541 -456.16191 0 Loop time of 5.24218 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 = -456.156025551 -456.161908427 -456.161908427 Force two-norm initial, final = 1.29007 1.606e-06 Force max component initial, final = 1.12866 7.20988e-07 Final line search alpha, max atom move = 1 7.20988e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0895 | 4.0895 | 4.0895 | 0.0 | 78.01 Neigh | 0.57305 | 0.57305 | 0.57305 | 0.0 | 10.93 Comm | 0.14759 | 0.14759 | 0.14759 | 0.0 | 2.82 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.00 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.02 Other | | 0.4308 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25097 ave 25097 max 25097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25097 Ave neighs/atom = 216.353 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175953 -456.31496 -456.31496 -289.86619 537.66031 -63.711551 -1343.5473 -456.31496 0 1176000 -456.31996 -456.31996 111.38426 162.54196 4.8580845 166.75272 -456.31996 0 1176100 -456.32042 -456.32042 -14.666304 -10.922876 -29.723872 -3.3521636 -456.32042 0 1176200 -456.32042 -456.32042 -0.41442542 6.5703659 1.606481 -9.4201232 -456.32042 0 1176300 -456.32042 -456.32042 0.026124878 -0.16826747 0.29796781 -0.051325714 -456.32042 0 1176400 -456.32042 -456.32042 0.07395857 -0.019252127 0.27379655 -0.032668717 -456.32042 0 1176500 -456.32042 -456.32042 0.00031016821 0.00042375053 0.00052450064 -1.7746542e-05 -456.32042 0 1176571 -456.32042 -456.32042 -0.00032486943 -0.00039636811 -0.00050242753 -7.5812628e-05 -456.32042 0 Loop time of 6.40933 on 1 procs for 618 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 = -456.314961213 -456.320422183 -456.320422183 Force two-norm initial, final = 1.2544 5.30285e-07 Force max component initial, final = 1.09943 4.11072e-07 Final line search alpha, max atom move = 1 4.11072e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.341 | 5.341 | 5.341 | 0.0 | 83.33 Neigh | 0.55611 | 0.55611 | 0.55611 | 0.0 | 8.68 Comm | 0.19942 | 0.19942 | 0.19942 | 0.0 | 3.11 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0012338 | 0.0012338 | 0.0012338 | 0.0 | 0.02 Other | | 0.3113 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25105 ave 25105 max 25105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25105 Ave neighs/atom = 216.422 Neighbor list builds = 109 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176571 -456.45433 -456.45433 -246.79217 416.49019 -17.604412 -1139.2623 -456.45433 0 1176600 -456.45788 -456.45788 -75.254552 -108.08551 117.75939 -235.43754 -456.45788 0 1176700 -456.45835 -456.45835 -17.387227 41.626196 -71.948104 -21.839775 -456.45835 0 1176800 -456.45839 -456.45839 -0.83606107 0.3380452 -0.95659583 -1.8896326 -456.45839 0 1176900 -456.45839 -456.45839 0.6290387 0.39936251 0.30437092 1.1833827 -456.45839 0 1177000 -456.45839 -456.45839 -0.53710373 -1.1487178 -0.83178482 0.3691914 -456.45839 0 1177100 -456.45839 -456.45839 0.23235294 0.30450704 -0.099541117 0.4920929 -456.45839 0 1177200 -456.45839 -456.45839 0.070054776 0.045824508 -0.064414316 0.22875414 -456.45839 0 1177300 -456.45839 -456.45839 0.01197086 0.078538973 0.086005175 -0.12863157 -456.45839 0 1177313 -456.45839 -456.45839 0.0098620793 0.020021852 0.018337912 -0.0087735252 -456.45839 0 Loop time of 7.49581 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.454328409 -456.458389652 -456.458389652 Force two-norm initial, final = 1.05562 3.08578e-05 Force max component initial, final = 0.932029 1.63738e-05 Final line search alpha, max atom move = 1 1.63738e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8772 | 5.8772 | 5.8772 | 0.0 | 78.41 Neigh | 0.40022 | 0.40022 | 0.40022 | 0.0 | 5.34 Comm | 0.29454 | 0.29454 | 0.29454 | 0.0 | 3.93 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.042256 | 0.042256 | 0.042256 | 0.0 | 0.56 Other | | 0.8813 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25101 ave 25101 max 25101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25101 Ave neighs/atom = 216.388 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177313 -456.5626 -456.5626 -121.04585 404.6209 160.73366 -928.49212 -456.5626 0 1177400 -456.56493 -456.56493 8.2623142 47.376429 -2.4590768 -20.130409 -456.56493 0 1177500 -456.56496 -456.56496 -5.3972747 -13.611307 0.32151105 -2.9020281 -456.56496 0 1177600 -456.56496 -456.56496 1.8718629 3.6473877 -0.82946171 2.7976628 -456.56496 0 1177700 -456.56496 -456.56496 0.12177336 0.11679783 0.02225084 0.22627142 -456.56496 0 1177800 -456.56496 -456.56496 0.0044987739 -0.012869101 0.036452364 -0.010086941 -456.56496 0 1177900 -456.56496 -456.56496 0.0050557451 0.016520037 0.016863113 -0.018215915 -456.56496 0 1178000 -456.56496 -456.56496 0.00072659557 0.0014130927 0.00015546298 0.00061123101 -456.56496 0 1178100 -456.56496 -456.56496 6.8052374e-07 3.1378214e-07 1.1313005e-06 5.9648858e-07 -456.56496 0 1178161 -456.56496 -456.56496 -3.0971264e-07 -2.850199e-07 -4.7390785e-07 -1.7021018e-07 -456.56496 0 Loop time of 8.4408 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 = -456.562600212 -456.564959822 -456.564959822 Force two-norm initial, final = 0.882031 4.74478e-10 Force max component initial, final = 0.759475 3.87608e-10 Final line search alpha, max atom move = 1 3.87608e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.916 | 6.916 | 6.916 | 0.0 | 81.94 Neigh | 0.37888 | 0.37888 | 0.37888 | 0.0 | 4.49 Comm | 0.32431 | 0.32431 | 0.32431 | 0.0 | 3.84 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.0017211 | 0.0017211 | 0.0017211 | 0.0 | 0.02 Other | | 0.8195 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178161 -456.63074 -456.63074 -10.645928 197.38649 224.96893 -454.29321 -456.63074 0 1178200 -456.63153 -456.63153 -12.134532 20.098729 -60.469772 3.967446 -456.63153 0 1178300 -456.63158 -456.63158 3.4522616 1.3630807 3.8500807 5.1436233 -456.63158 0 1178400 -456.63158 -456.63158 1.300773 2.3723445 3.1467098 -1.6167352 -456.63158 0 1178500 -456.63158 -456.63158 -0.29732513 0.44635942 0.13827192 -1.4766067 -456.63158 0 1178600 -456.63158 -456.63158 -0.0014071093 -0.00058691689 -0.0013402817 -0.0022941293 -456.63158 0 1178700 -456.63158 -456.63158 -7.1141244e-06 1.6389772e-06 -1.0677411e-05 -1.2303939e-05 -456.63158 0 1178800 -456.63158 -456.63158 -5.5215942e-08 4.1370759e-07 -2.5809293e-07 -3.2126249e-07 -456.63158 0 1178900 -456.63158 -456.63158 -1.9052406e-08 -3.7647865e-08 -2.5344239e-08 5.8348858e-09 -456.63158 0 1178941 -456.63158 -456.63158 -1.2202555e-09 1.0688025e-09 -2.919035e-09 -1.8105339e-09 -456.63158 0 Loop time of 7.63699 on 1 procs for 780 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.630741201 -456.631581443 -456.631581443 Force two-norm initial, final = 0.475516 3.83769e-12 Force max component initial, final = 0.371565 2.38728e-12 Final line search alpha, max atom move = 1 2.38728e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4903 | 6.4903 | 6.4903 | 0.0 | 84.98 Neigh | 0.27117 | 0.27117 | 0.27117 | 0.0 | 3.55 Comm | 0.11847 | 0.11847 | 0.11847 | 0.0 | 1.55 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.00 Modify | 0.0015504 | 0.0015504 | 0.0015504 | 0.0 | 0.02 Other | | 0.7552 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178941 -456.65276 -456.65276 49.217529 -170.67648 259.53033 58.79874 -456.65276 0 1179000 -456.65284 -456.65284 -1.7209417 12.426196 1.5801893 -19.169211 -456.65284 0 1179100 -456.65285 -456.65285 -0.14888146 0.14185457 -0.015366683 -0.57313227 -456.65285 0 1179200 -456.65285 -456.65285 -0.036687427 -0.013299203 -0.043905819 -0.05285726 -456.65285 0 1179220 -456.65285 -456.65285 -0.018141823 -0.012450865 -0.010629919 -0.031344686 -456.65285 0 Loop time of 2.71957 on 1 procs for 279 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 = -456.652761169 -456.652845948 -456.652845948 Force two-norm initial, final = 0.264314 5.14334e-05 Force max component initial, final = 0.212263 2.56363e-05 Final line search alpha, max atom move = 1 2.56363e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3219 | 2.3219 | 2.3219 | 0.0 | 85.38 Neigh | 0.14709 | 0.14709 | 0.14709 | 0.0 | 5.41 Comm | 0.036416 | 0.036416 | 0.036416 | 0.0 | 1.34 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.02 Other | | 0.2135 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179220 -456.62901 -456.62901 46.876792 -353.26782 265.77424 228.12396 -456.62901 0 1179300 -456.62921 -456.62921 4.9255228 11.989115 -3.6723798 6.4598331 -456.62921 0 1179400 -456.62921 -456.62921 2.0891136 3.6366792 1.5079096 1.122752 -456.62921 0 1179500 -456.62921 -456.62921 -0.62040173 -0.20173243 1.6693024 -3.3287751 -456.62921 0 1179600 -456.62921 -456.62921 0.8958016 0.83887182 0.96046396 0.88806901 -456.62921 0 1179700 -456.62921 -456.62921 0.0053721003 -0.035926524 -0.0046725705 0.056715395 -456.62921 0 1179800 -456.62921 -456.62921 0.00043560915 0.00037842656 0.00037820488 0.00055019601 -456.62921 0 1179900 -456.62921 -456.62921 7.1772795e-06 8.0216268e-06 5.9701177e-06 7.5400941e-06 -456.62921 0 1180000 -456.62921 -456.62921 -3.0233371e-08 4.722438e-08 -9.2075576e-08 -4.5848917e-08 -456.62921 0 1180100 -456.62921 -456.62921 5.6954614e-09 9.3470353e-09 1.5970582e-08 -8.2312331e-09 -456.62921 0 1180103 -456.62921 -456.62921 7.5902592e-09 1.8240138e-08 7.2942549e-10 3.8012143e-09 -456.62921 0 Loop time of 8.40417 on 1 procs for 883 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 = -456.629012852 -456.629213627 -456.629213627 Force two-norm initial, final = 0.413341 2.20393e-11 Force max component initial, final = 0.288936 1.49212e-11 Final line search alpha, max atom move = 1 1.49212e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2172 | 7.2172 | 7.2172 | 0.0 | 85.88 Neigh | 0.075359 | 0.075359 | 0.075359 | 0.0 | 0.90 Comm | 0.37041 | 0.37041 | 0.37041 | 0.0 | 4.41 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.0017278 | 0.0017278 | 0.0017278 | 0.0 | 0.02 Other | | 0.7391 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180103 -456.56778 -456.56778 58.656049 -659.47732 253.81369 581.63178 -456.56778 0 1180200 -456.56872 -456.56872 -7.8085069 -10.525177 -8.9764003 -3.9239429 -456.56872 0 1180300 -456.56872 -456.56872 -2.5078214 -2.9824794 -4.8599535 0.31896855 -456.56872 0 1180400 -456.56872 -456.56872 0.9443612 0.76273711 2.0301116 0.040234848 -456.56872 0 1180500 -456.56872 -456.56872 0.16391171 0.28052312 0.30377403 -0.092561998 -456.56872 0 1180600 -456.56872 -456.56872 -0.011919732 -0.012650686 -0.011386412 -0.011722098 -456.56872 0 1180700 -456.56872 -456.56872 0.0008261361 0.00097502242 0.00092626164 0.00057712424 -456.56872 0 1180800 -456.56872 -456.56872 -3.6111058e-05 5.6382944e-06 -0.00010488075 -9.0907139e-06 -456.56872 0 1180857 -456.56872 -456.56872 9.4941137e-05 7.371754e-05 0.00010722969 0.00010387618 -456.56872 0 Loop time of 7.48005 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.567779966 -456.568722026 -456.568722026 Force two-norm initial, final = 0.766833 1.36817e-07 Force max component initial, final = 0.539398 8.76959e-08 Final line search alpha, max atom move = 1 8.76959e-08 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2964 | 6.2964 | 6.2964 | 0.0 | 84.18 Neigh | 0.33202 | 0.33202 | 0.33202 | 0.0 | 4.44 Comm | 0.33821 | 0.33821 | 0.33821 | 0.0 | 4.52 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0014954 | 0.0014954 | 0.0014954 | 0.0 | 0.02 Other | | 0.5116 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180857 -456.47846 -456.47846 211.89159 -641.05011 375.52491 901.19996 -456.47846 0 1180900 -456.48045 -456.48045 -4.0955282 -10.172161 -5.9235881 3.8091648 -456.48045 0 1181000 -456.48051 -456.48051 3.0477771 3.316404 7.672809 -1.8458815 -456.48051 0 1181100 -456.48051 -456.48051 0.10968706 -0.19743454 0.66774321 -0.14124749 -456.48051 0 1181200 -456.48051 -456.48051 -0.10547561 -0.093434441 -0.17854472 -0.044447676 -456.48051 0 1181300 -456.48051 -456.48051 -9.4415496e-06 -1.2712787e-05 -3.9103906e-05 2.3492044e-05 -456.48051 0 1181400 -456.48051 -456.48051 2.5759561e-06 2.6649473e-06 2.3601892e-06 2.7027319e-06 -456.48051 0 1181447 -456.48051 -456.48051 -2.1858086e-09 -2.927723e-08 -1.3934674e-08 3.6654479e-08 -456.48051 0 Loop time of 5.80359 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 = -456.478462482 -456.480513539 -456.480513539 Force two-norm initial, final = 0.988306 4.12315e-11 Force max component initial, final = 0.737135 2.99783e-11 Final line search alpha, max atom move = 1 2.99783e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9166 | 4.9166 | 4.9166 | 0.0 | 84.72 Neigh | 0.24744 | 0.24744 | 0.24744 | 0.0 | 4.26 Comm | 0.21334 | 0.21334 | 0.21334 | 0.0 | 3.68 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0011775 | 0.0011775 | 0.0011775 | 0.0 | 0.02 Other | | 0.4248 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181447 -456.37135 -456.37135 252.91997 -710.4363 376.41355 1092.7827 -456.37135 0 1181500 -456.37414 -456.37414 -53.263835 -1.6860478 -102.48264 -55.62282 -456.37414 0 1181600 -456.37422 -456.37422 -2.6724565 1.8955163 -9.7641346 -0.14875131 -456.37422 0 1181700 -456.37422 -456.37422 -0.53406466 -1.6316958 -0.071474953 0.1009768 -456.37422 0 1181800 -456.37422 -456.37422 -0.0022740379 -0.009913321 -0.048523685 0.051614892 -456.37422 0 1181821 -456.37422 -456.37422 -0.012954898 -0.016149694 -0.019253357 -0.0034616431 -456.37422 0 Loop time of 3.75677 on 1 procs for 374 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 = -456.371353974 -456.374222299 -456.374222299 Force two-norm initial, final = 1.15021 2.12373e-05 Force max component initial, final = 0.893954 1.575e-05 Final line search alpha, max atom move = 1 1.575e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1724 | 3.1724 | 3.1724 | 0.0 | 84.45 Neigh | 0.21763 | 0.21763 | 0.21763 | 0.0 | 5.79 Comm | 0.10056 | 0.10056 | 0.10056 | 0.0 | 2.68 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.02 Other | | 0.2652 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181821 -456.25667 -456.25667 211.06573 -803.14376 281.40934 1154.9316 -456.25667 0 1181900 -456.25973 -456.25973 31.456273 14.235667 20.710954 59.422199 -456.25973 0 1182000 -456.25978 -456.25978 -4.2013783 -7.5253177 -10.854894 5.7760765 -456.25978 0 1182100 -456.25978 -456.25978 0.40500644 1.2790098 1.7750856 -1.8390761 -456.25978 0 1182200 -456.25978 -456.25978 -0.87251503 0.42175204 -0.38604943 -2.6532477 -456.25978 0 1182300 -456.25978 -456.25978 -0.00021460179 -0.0031303684 -0.0016613185 0.0041478816 -456.25978 0 1182400 -456.25978 -456.25978 2.7200074e-05 0.00018739884 6.9293624e-05 -0.00017509224 -456.25978 0 1182500 -456.25978 -456.25978 -1.1940105e-06 -6.1148781e-06 -6.145896e-07 3.1474361e-06 -456.25978 0 1182600 -456.25978 -456.25978 2.0025527e-08 -6.1752548e-08 7.819027e-08 4.3638858e-08 -456.25978 0 1182700 -456.25978 -456.25978 2.940343e-09 -2.0488685e-09 3.3743466e-10 1.0532463e-08 -456.25978 0 1182713 -456.25978 -456.25978 -2.1891487e-09 1.5229502e-09 4.3848995e-10 -8.5288861e-09 -456.25978 0 Loop time of 8.83663 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 = -456.256670456 -456.259777448 -456.259777448 Force two-norm initial, final = 1.21548 1.02477e-11 Force max component initial, final = 0.944941 6.97706e-12 Final line search alpha, max atom move = 1 6.97706e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8985 | 6.8985 | 6.8985 | 0.0 | 78.07 Neigh | 0.3921 | 0.3921 | 0.3921 | 0.0 | 4.44 Comm | 0.42357 | 0.42357 | 0.42357 | 0.0 | 4.79 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.00 Modify | 0.018102 | 0.018102 | 0.018102 | 0.0 | 0.20 Other | | 1.104 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182713 -456.14471 -456.14471 240.72993 -668.58536 244.7519 1146.0232 -456.14471 0 1182800 -456.14766 -456.14766 4.6403673 9.8748904 -22.417799 26.464011 -456.14766 0 1182900 -456.14766 -456.14766 -1.3581497 0.39458208 -3.7721956 -0.69683551 -456.14766 0 1183000 -456.14766 -456.14766 -0.18558407 -0.0898108 -0.25047646 -0.21646495 -456.14766 0 1183100 -456.14766 -456.14766 0.088412874 0.070224397 -0.1118209 0.30683512 -456.14766 0 1183200 -456.14766 -456.14766 0.0017386232 -0.013320778 -0.00022882623 0.018765474 -456.14766 0 1183210 -456.14766 -456.14766 0.00029803302 0.0001461487 1.0114805e-06 0.00074693887 -456.14766 0 Loop time of 4.99073 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 = -456.144712844 -456.147663205 -456.147663205 Force two-norm initial, final = 1.14671 2.0706e-06 Force max component initial, final = 0.937779 6.11136e-07 Final line search alpha, max atom move = 1 6.11136e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0867 | 4.0867 | 4.0867 | 0.0 | 81.89 Neigh | 0.28973 | 0.28973 | 0.28973 | 0.0 | 5.81 Comm | 0.2221 | 0.2221 | 0.2221 | 0.0 | 4.45 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.02 Other | | 0.391 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183210 -456.04453 -456.04453 249.02178 -571.48879 268.02623 1050.5279 -456.04453 0 1183300 -456.04691 -456.04691 -26.404334 9.5315615 -12.980092 -75.764471 -456.04691 0 1183400 -456.04696 -456.04696 -2.3796502 6.7234625 -6.2123572 -7.6500558 -456.04696 0 1183500 -456.04696 -456.04696 0.39818869 0.69321953 1.1440294 -0.64268288 -456.04696 0 1183600 -456.04696 -456.04696 -0.26179401 -0.012018941 -0.092033783 -0.6813293 -456.04696 0 1183700 -456.04696 -456.04696 -0.087653347 -0.025903966 -0.083776528 -0.15327955 -456.04696 0 1183721 -456.04696 -456.04696 0.0040044659 -0.020405794 -0.0008925959 0.033311788 -456.04696 0 Loop time of 5.38466 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 = -456.04452942 -456.046958932 -456.046958932 Force two-norm initial, final = 1.04179 3.26924e-05 Force max component initial, final = 0.85977 2.72605e-05 Final line search alpha, max atom move = 1 2.72605e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4328 | 4.4328 | 4.4328 | 0.0 | 82.32 Neigh | 0.41715 | 0.41715 | 0.41715 | 0.0 | 7.75 Comm | 0.17311 | 0.17311 | 0.17311 | 0.0 | 3.21 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.02 Other | | 0.3604 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 108 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183721 -455.96098 -455.96098 183.85964 -533.64787 215.69804 869.52876 -455.96098 0 1183800 -455.9626 -455.9626 22.81298 26.751786 44.999069 -3.3119153 -455.9626 0 1183900 -455.96262 -455.96262 -1.310691 -3.4635453 -0.68470412 0.21617654 -455.96262 0 1184000 -455.96262 -455.96262 -0.41305773 -0.26458036 -1.7054529 0.73086004 -455.96262 0 1184100 -455.96262 -455.96262 -0.1137198 -0.37013969 -0.0025359397 0.031516244 -455.96262 0 1184189 -455.96262 -455.96262 0.006865771 0.022871044 -0.0043715871 0.0020978564 -455.96262 0 Loop time of 4.76678 on 1 procs for 468 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.960977415 -455.962620827 -455.962620827 Force two-norm initial, final = 0.884132 2.57464e-05 Force max component initial, final = 0.711752 1.87267e-05 Final line search alpha, max atom move = 1 1.87267e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1999 | 4.1999 | 4.1999 | 0.0 | 88.11 Neigh | 0.36666 | 0.36666 | 0.36666 | 0.0 | 7.69 Comm | 0.070178 | 0.070178 | 0.070178 | 0.0 | 1.47 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.02 Other | | 0.1289 | | | 2.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184189 -455.8976 -455.8976 142.07137 -385.02921 158.98717 652.25614 -455.8976 0 1184200 -455.89832 -455.89832 17.816255 14.621399 -85.279217 124.10658 -455.89832 0 1184300 -455.89851 -455.89851 13.640332 21.733843 9.4676956 9.7194583 -455.89851 0 1184400 -455.89851 -455.89851 0.097742924 0.47679481 -0.13002836 -0.053537686 -455.89851 0 1184500 -455.89851 -455.89851 0.16719857 0.34693873 -0.22316888 0.37782585 -455.89851 0 1184600 -455.89851 -455.89851 0.14249455 0.72532627 -0.31900211 0.021159497 -455.89851 0 1184700 -455.89851 -455.89851 0.023779827 0.029565364 -0.008243337 0.050017453 -455.89851 0 1184800 -455.89851 -455.89851 0.00015496057 0.00015486335 5.7569477e-05 0.00025244887 -455.89851 0 1184809 -455.89851 -455.89851 -0.002550448 -0.00025790777 -0.0040627138 -0.0033307223 -455.89851 0 Loop time of 6.05944 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 = -455.897599443 -455.898509622 -455.898509622 Force two-norm initial, final = 0.656201 4.31254e-06 Force max component initial, final = 0.533969 3.32604e-06 Final line search alpha, max atom move = 1 3.32604e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9784 | 4.9784 | 4.9784 | 0.0 | 82.16 Neigh | 0.19297 | 0.19297 | 0.19297 | 0.0 | 3.18 Comm | 0.11738 | 0.11738 | 0.11738 | 0.0 | 1.94 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.01 Modify | 0.021752 | 0.021752 | 0.021752 | 0.0 | 0.36 Other | | 0.7486 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184809 -455.85717 -455.85717 93.765893 -222.50245 99.511705 404.28842 -455.85717 0 1184900 -455.85751 -455.85751 4.8406282 -0.18829913 3.0218198 11.688364 -455.85751 0 1185000 -455.85751 -455.85751 1.1870195 -1.5817136 3.2996381 1.843134 -455.85751 0 1185100 -455.85751 -455.85751 0.46212309 -0.12482747 1.6626633 -0.15146655 -455.85751 0 1185200 -455.85751 -455.85751 0.030089637 0.053537548 -0.039485588 0.076216952 -455.85751 0 1185300 -455.85751 -455.85751 0.017354629 -0.020268142 0.0752683 -0.0029362711 -455.85751 0 1185400 -455.85751 -455.85751 4.4273902e-05 2.517131e-05 -0.00013997392 0.00024762431 -455.85751 0 1185500 -455.85751 -455.85751 1.4042134e-05 4.1445955e-05 -6.1964791e-06 6.8769247e-06 -455.85751 0 1185600 -455.85751 -455.85751 -2.469341e-08 -3.6764478e-08 -3.9923531e-08 2.6077804e-09 -455.85751 0 1185700 -455.85751 -455.85751 -2.61713e-09 -5.7809215e-09 1.6868933e-09 -3.7573616e-09 -455.85751 0 1185736 -455.85751 -455.85751 8.2201735e-10 2.7824489e-09 -5.9245928e-09 5.6081959e-09 -455.85751 0 Loop time of 8.86327 on 1 procs for 927 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 = -455.857168154 -455.857513105 -455.857513105 Force two-norm initial, final = 0.400289 8.83165e-12 Force max component initial, final = 0.331002 4.85075e-12 Final line search alpha, max atom move = 1 4.85075e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6206 | 7.6206 | 7.6206 | 0.0 | 85.98 Neigh | 0.16809 | 0.16809 | 0.16809 | 0.0 | 1.90 Comm | 0.20542 | 0.20542 | 0.20542 | 0.0 | 2.32 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.00 Modify | 0.0018265 | 0.0018265 | 0.0018265 | 0.0 | 0.02 Other | | 0.867 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185736 -455.84224 -455.84224 -87.699573 -151.25884 -50.010706 -61.829179 -455.84224 0 1185800 -455.84231 -455.84231 19.781807 30.854407 15.626732 12.864281 -455.84231 0 1185900 -455.84233 -455.84233 -9.9360592 -0.91658966 -15.198303 -13.693285 -455.84233 0 1186000 -455.84234 -455.84234 -2.8196762 0.30362771 -0.66773087 -8.0949256 -455.84234 0 1186100 -455.84234 -455.84234 -0.14469511 -0.45451029 0.22863455 -0.2082096 -455.84234 0 1186200 -455.84234 -455.84234 -0.017457603 -0.062566783 0.0095386356 0.00065533969 -455.84234 0 1186300 -455.84234 -455.84234 -0.0079601604 -0.019426986 -0.00079172983 -0.0036617654 -455.84234 0 1186400 -455.84234 -455.84234 0.018816825 0.016379837 -0.014907504 0.054978141 -455.84234 0 1186500 -455.84234 -455.84234 0.001454694 0.0014562346 0.0014612916 0.0014465557 -455.84234 0 1186600 -455.84234 -455.84234 3.904458e-08 -3.8327149e-10 -2.0495533e-07 3.2247234e-07 -455.84234 0 1186606 -455.84234 -455.84234 9.4530286e-08 1.0248853e-07 9.5852533e-08 8.5249793e-08 -455.84234 0 Loop time of 8.6851 on 1 procs for 870 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 = -455.842237242 -455.842337727 -455.842337727 Force two-norm initial, final = 0.144197 1.60742e-10 Force max component initial, final = 0.123848 8.39133e-11 Final line search alpha, max atom move = 1 8.39133e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2803 | 7.2803 | 7.2803 | 0.0 | 83.83 Neigh | 0.53297 | 0.53297 | 0.53297 | 0.0 | 6.14 Comm | 0.21543 | 0.21543 | 0.21543 | 0.0 | 2.48 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.00 Modify | 0.001698 | 0.001698 | 0.001698 | 0.0 | 0.02 Other | | 0.6543 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186606 -455.85415 -455.85415 43.161579 197.75917 47.317785 -115.59221 -455.85415 0 1186700 -455.8542 -455.8542 4.3577524 10.947808 2.2596552 -0.13420627 -455.8542 0 1186800 -455.8542 -455.8542 -0.0072238014 0.75736731 -1.1212458 0.34220706 -455.8542 0 1186900 -455.8542 -455.8542 -0.20515989 0.36970721 -0.53205172 -0.45313516 -455.8542 0 1187000 -455.8542 -455.8542 0.088016404 1.433653 -0.43384821 -0.73575555 -455.8542 0 1187061 -455.8542 -455.8542 0.0094015275 0.0030736586 -4.609593e-05 0.02517702 -455.8542 0 Loop time of 4.36781 on 1 procs for 455 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 = -455.854148022 -455.854200787 -455.854200787 Force two-norm initial, final = 0.195943 2.95551e-05 Force max component initial, final = 0.16191 2.06142e-05 Final line search alpha, max atom move = 1 2.06142e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6417 | 3.6417 | 3.6417 | 0.0 | 83.38 Neigh | 0.1539 | 0.1539 | 0.1539 | 0.0 | 3.52 Comm | 0.14316 | 0.14316 | 0.14316 | 0.0 | 3.28 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.02 Other | | 0.428 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25059 ave 25059 max 25059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25059 Ave neighs/atom = 216.026 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187061 -455.8923 -455.8923 -234.91039 148.56835 -101.46831 -751.83121 -455.8923 0 1187100 -455.89298 -455.89298 -7.5397664 -18.93967 0.18881751 -3.8684464 -455.89298 0 1187200 -455.89303 -455.89303 -5.2426717 -6.9624704 -0.64354572 -8.121999 -455.89303 0 1187300 -455.89303 -455.89303 1.787541 -0.76969278 6.0630013 0.069314641 -455.89303 0 1187400 -455.89303 -455.89303 1.5429408 1.6630188 2.1695085 0.79629522 -455.89303 0 1187500 -455.89303 -455.89303 0.74606009 0.78822029 0.96719437 0.48276562 -455.89303 0 1187600 -455.89303 -455.89303 -0.0067198432 -0.0092764375 -0.0042230949 -0.0066599972 -455.89303 0 1187700 -455.89303 -455.89303 -3.030462e-05 -0.00018903545 -0.00013742327 0.00023554486 -455.89303 0 1187800 -455.89303 -455.89303 -3.3453843e-07 -5.3907523e-08 -5.3779687e-07 -4.119109e-07 -455.89303 0 1187820 -455.89303 -455.89303 1.5031351e-07 1.5759981e-06 1.6496666e-06 -2.7747242e-06 -455.89303 0 Loop time of 7.41798 on 1 procs for 759 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 = -455.892300494 -455.893032458 -455.893032458 Force two-norm initial, final = 0.645677 2.95241e-09 Force max component initial, final = 0.615556 2.27186e-09 Final line search alpha, max atom move = 1 2.27186e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1333 | 6.1333 | 6.1333 | 0.0 | 82.68 Neigh | 0.29522 | 0.29522 | 0.29522 | 0.0 | 3.98 Comm | 0.28413 | 0.28413 | 0.28413 | 0.0 | 3.83 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.042411 | 0.042411 | 0.042411 | 0.0 | 0.57 Other | | 0.6626 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187820 -455.95589 -455.95589 -130.63008 378.34533 -115.6875 -654.54806 -455.95589 0 1187900 -455.95686 -455.95686 19.580874 32.864661 33.151112 -7.2731495 -455.95686 0 1188000 -455.95688 -455.95688 1.859024 7.4058604 2.5466221 -4.3754105 -455.95688 0 1188100 -455.95688 -455.95688 -0.63867926 -0.86588311 -0.50032454 -0.54983012 -455.95688 0 1188200 -455.95688 -455.95688 0.0014605864 0.015108103 0.0085744887 -0.019300833 -455.95688 0 1188300 -455.95688 -455.95688 0.010378488 0.010516212 0.015629963 0.0049892894 -455.95688 0 1188354 -455.95688 -455.95688 1.5730581e-05 -2.620894e-05 6.4001981e-06 6.7000484e-05 -455.95688 0 Loop time of 5.38844 on 1 procs for 534 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.955894819 -455.95688068 -455.95688068 Force two-norm initial, final = 0.650737 3.8035e-07 Force max component initial, final = 0.535827 8.36296e-08 Final line search alpha, max atom move = 1 8.36296e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9784 | 3.9784 | 3.9784 | 0.0 | 73.83 Neigh | 0.3886 | 0.3886 | 0.3886 | 0.0 | 7.21 Comm | 0.32245 | 0.32245 | 0.32245 | 0.0 | 5.98 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.021397 | 0.021397 | 0.021397 | 0.0 | 0.40 Other | | 0.6774 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188354 -456.04044 -456.04044 -174.49683 589.60118 -251.75698 -861.3347 -456.04044 0 1188400 -456.04214 -456.04214 -9.2837241 -3.5182483 6.2654021 -30.598326 -456.04214 0 1188500 -456.04222 -456.04222 -0.6548455 -0.87570946 -0.70255247 -0.38627457 -456.04222 0 1188600 -456.04223 -456.04223 -1.1057138 -1.7415419 -0.29983924 -1.2757603 -456.04223 0 1188700 -456.04223 -456.04223 -0.52905748 -1.1075616 -0.25078699 -0.22882382 -456.04223 0 1188800 -456.04223 -456.04223 -0.00023203636 0.00069739391 -0.0027766128 0.0013831098 -456.04223 0 1188900 -456.04223 -456.04223 -4.4251774e-06 2.8838729e-05 2.1126887e-05 -6.3241148e-05 -456.04223 0 1188966 -456.04223 -456.04223 -9.5482642e-06 -9.9470621e-06 -9.0026166e-06 -9.6951139e-06 -456.04223 0 Loop time of 6.15254 on 1 procs for 612 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.040442969 -456.042226028 -456.042226028 Force two-norm initial, final = 0.90941 1.81837e-08 Force max component initial, final = 0.705041 8.13946e-09 Final line search alpha, max atom move = 1 8.13946e-09 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1666 | 5.1666 | 5.1666 | 0.0 | 83.97 Neigh | 0.35904 | 0.35904 | 0.35904 | 0.0 | 5.84 Comm | 0.1764 | 0.1764 | 0.1764 | 0.0 | 2.87 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.00 Modify | 0.0012288 | 0.0012288 | 0.0012288 | 0.0 | 0.02 Other | | 0.4491 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25069 ave 25069 max 25069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25069 Ave neighs/atom = 216.112 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188966 -456.14259 -456.14259 -336.72983 455.94156 -346.53238 -1119.5987 -456.14259 0 1189000 -456.14509 -456.14509 -24.852636 9.7100938 -109.92137 25.653363 -456.14509 0 1189100 -456.14532 -456.14532 13.670191 27.502547 -7.7848655 21.292893 -456.14532 0 1189200 -456.14533 -456.14533 1.3802845 -1.0789939 1.0154722 4.2043752 -456.14533 0 1189300 -456.14533 -456.14533 0.61677783 0.91810697 0.21634972 0.71587681 -456.14533 0 1189400 -456.14533 -456.14533 -0.045211361 -0.29352216 0.04426582 0.11362226 -456.14533 0 1189500 -456.14533 -456.14533 -0.0050391908 0.0039831178 0.0057050606 -0.024805751 -456.14533 0 1189600 -456.14533 -456.14533 -0.00015879638 -0.00011429825 -0.00013506401 -0.00022702688 -456.14533 0 1189700 -456.14533 -456.14533 6.045506e-05 6.4090564e-05 5.6752295e-05 6.0522323e-05 -456.14533 0 1189800 -456.14533 -456.14533 9.7154396e-09 4.279813e-08 -1.2860462e-07 1.1495281e-07 -456.14533 0 1189900 -456.14533 -456.14533 -1.0415851e-08 -1.0125914e-08 -8.2157453e-09 -1.2905892e-08 -456.14533 0 1189971 -456.14533 -456.14533 -2.4555445e-09 -8.0375684e-09 1.8545616e-09 -1.1836267e-09 -456.14533 0 Loop time of 9.94474 on 1 procs for 1005 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 = -456.142594488 -456.145329256 -456.145329256 Force two-norm initial, final = 1.06822 7.44104e-12 Force max component initial, final = 0.91633 6.57571e-12 Final line search alpha, max atom move = 1 6.57571e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2621 | 8.2621 | 8.2621 | 0.0 | 83.08 Neigh | 0.49153 | 0.49153 | 0.49153 | 0.0 | 4.94 Comm | 0.32883 | 0.32883 | 0.32883 | 0.0 | 3.31 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.00 Modify | 0.0019429 | 0.0019429 | 0.0019429 | 0.0 | 0.02 Other | | 0.8599 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189971 -456.25685 -456.25685 -234.10316 660.65044 -192.67379 -1170.2861 -456.25685 0 1190000 -456.25962 -456.25962 80.087846 171.32323 23.743621 45.196687 -456.25962 0 1190100 -456.25992 -456.25992 12.385263 -2.8534962 24.984523 15.024763 -456.25992 0 1190200 -456.25994 -456.25994 -0.58397975 1.3734941 0.5806983 -3.7061316 -456.25994 0 1190300 -456.25994 -456.25994 0.62751011 1.2876223 0.78665149 -0.19174345 -456.25994 0 1190400 -456.25994 -456.25994 -0.044108715 -0.039318861 -0.024561123 -0.068446161 -456.25994 0 1190500 -456.25994 -456.25994 -0.007580155 -0.036810668 -0.015836231 0.029906434 -456.25994 0 1190600 -456.25994 -456.25994 -0.037768414 -0.055270767 -0.031233265 -0.02680121 -456.25994 0 1190639 -456.25994 -456.25994 0.035732134 0.0497082 0.033087931 0.024400269 -456.25994 0 Loop time of 6.83129 on 1 procs for 668 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 = -456.256851736 -456.25993756 -456.25993756 Force two-norm initial, final = 1.15101 6.08761e-05 Force max component initial, final = 0.957608 4.06575e-05 Final line search alpha, max atom move = 1 4.06575e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5398 | 5.5398 | 5.5398 | 0.0 | 81.09 Neigh | 0.4102 | 0.4102 | 0.4102 | 0.0 | 6.00 Comm | 0.25473 | 0.25473 | 0.25473 | 0.0 | 3.73 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0013261 | 0.0013261 | 0.0013261 | 0.0 | 0.02 Other | | 0.625 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 105 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190639 -456.37356 -456.37356 -268.85158 678.4623 -295.70718 -1189.3099 -456.37356 0 1190700 -456.37668 -456.37668 -44.728675 9.4316244 -152.7801 9.1624552 -456.37668 0 1190800 -456.37681 -456.37681 0.30379615 1.1392209 -5.6614871 5.4336547 -456.37681 0 1190900 -456.37681 -456.37681 0.70283276 0.0042877212 2.3994606 -0.29524999 -456.37681 0 1191000 -456.37681 -456.37681 0.022253318 0.29662572 -0.2654333 0.035567534 -456.37681 0 1191100 -456.37681 -456.37681 0.0413592 0.065402532 -0.0097402435 0.06841531 -456.37681 0 1191200 -456.37681 -456.37681 -0.0019305676 0.0036690758 -0.0021931654 -0.0072676131 -456.37681 0 1191300 -456.37681 -456.37681 2.1195913e-05 6.7231458e-05 -0.0001289915 0.00012534778 -456.37681 0 1191378 -456.37681 -456.37681 3.1312575e-06 7.6014212e-06 6.6213594e-07 1.1302154e-06 -456.37681 0 Loop time of 7.54551 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 = -456.373555893 -456.37681071 -456.37681071 Force two-norm initial, final = 1.18665 8.94717e-09 Force max component initial, final = 0.973004 6.21611e-09 Final line search alpha, max atom move = 1 6.21611e-09 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8935 | 5.8935 | 5.8935 | 0.0 | 78.11 Neigh | 0.49729 | 0.49729 | 0.49729 | 0.0 | 6.59 Comm | 0.30004 | 0.30004 | 0.30004 | 0.0 | 3.98 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.0014591 | 0.0014591 | 0.0014591 | 0.0 | 0.02 Other | | 0.853 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 112 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191378 -456.48197 -456.48197 -343.86859 662.18175 -390.9455 -1302.842 -456.48197 0 1191400 -456.48467 -456.48467 100.30988 201.38713 150.55349 -51.010974 -456.48467 0 1191500 -456.48527 -456.48527 2.9843406 19.648088 -7.1793303 -3.5157361 -456.48527 0 1191600 -456.48527 -456.48527 -1.3947977 -0.58396836 -9.8003236 6.1998989 -456.48527 0 1191700 -456.48528 -456.48528 -0.31039313 1.0840352 -3.2244861 1.2092715 -456.48528 0 1191800 -456.48528 -456.48528 -0.026795702 -0.056629129 -0.17817398 0.15441601 -456.48528 0 1191900 -456.48528 -456.48528 -0.14268529 -0.03051331 0.076746065 -0.47428864 -456.48528 0 1192000 -456.48528 -456.48528 0.19791521 0.35078459 0.33857985 -0.095618822 -456.48528 0 1192054 -456.48528 -456.48528 0.035384879 -0.074827513 0.038271926 0.14271022 -456.48528 0 Loop time of 6.72734 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 = -456.481970014 -456.485275898 -456.485275898 Force two-norm initial, final = 1.27189 0.000164269 Force max component initial, final = 1.0657 0.00011675 Final line search alpha, max atom move = 1 0.00011675 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.51 | 5.51 | 5.51 | 0.0 | 81.91 Neigh | 0.31634 | 0.31634 | 0.31634 | 0.0 | 4.70 Comm | 0.28107 | 0.28107 | 0.28107 | 0.0 | 4.18 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.017681 | 0.017681 | 0.017681 | 0.0 | 0.26 Other | | 0.6019 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192054 -456.57169 -456.57169 -303.71808 589.78861 -391.40501 -1109.5378 -456.57169 0 1192100 -456.57391 -456.57391 -49.838786 44.629125 -59.22785 -134.91763 -456.57391 0 1192200 -456.5741 -456.5741 2.9944552 18.578435 -10.64743 1.0523603 -456.5741 0 1192300 -456.5741 -456.5741 -1.356925 0.84277662 5.5282913 -10.441843 -456.5741 0 1192400 -456.57411 -456.57411 0.16923566 1.0180336 -0.18016728 -0.33015939 -456.57411 0 1192500 -456.57411 -456.57411 -0.0060570184 -0.0013789504 -0.0057489376 -0.011043167 -456.57411 0 1192580 -456.57411 -456.57411 -0.00085294066 -0.00063712596 -0.0010131068 -0.00090858922 -456.57411 0 Loop time of 5.50201 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 = -456.571691912 -456.574107516 -456.574107516 Force two-norm initial, final = 1.10377 2.04156e-06 Force max component initial, final = 0.90739 8.28518e-07 Final line search alpha, max atom move = 1 8.28518e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9353 | 3.9353 | 3.9353 | 0.0 | 71.52 Neigh | 0.47322 | 0.47322 | 0.47322 | 0.0 | 8.60 Comm | 0.33303 | 0.33303 | 0.33303 | 0.0 | 6.05 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.02 Other | | 0.7592 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 103 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192580 -456.63002 -456.63002 -50.164486 664.90999 -296.29356 -519.10989 -456.63002 0 1192600 -456.63065 -456.63065 -48.159451 -28.141465 -34.665194 -81.671692 -456.63065 0 1192700 -456.63082 -456.63082 0.14672935 0.43114952 0.59247313 -0.58343458 -456.63082 0 1192800 -456.63082 -456.63082 1.1112707 3.6484494 0.25929946 -0.57393673 -456.63082 0 1192900 -456.63082 -456.63082 -0.13408335 -0.00952869 0.055894702 -0.44861607 -456.63082 0 1193000 -456.63082 -456.63082 0.0002262609 -0.0019120108 0.0016495302 0.00094126331 -456.63082 0 1193100 -456.63082 -456.63082 5.1592518e-05 7.1889866e-05 0.00010541874 -2.2531053e-05 -456.63082 0 1193200 -456.63082 -456.63082 2.0449133e-06 1.3658953e-06 -1.7344153e-05 2.2112997e-05 -456.63082 0 1193300 -456.63082 -456.63082 6.270098e-08 7.0905022e-08 5.6611411e-08 6.0586506e-08 -456.63082 0 1193357 -456.63082 -456.63082 -4.7157525e-09 -1.6097162e-08 -2.4153037e-10 2.191435e-09 -456.63082 0 Loop time of 7.53675 on 1 procs for 777 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 = -456.630024947 -456.630820472 -456.630820472 Force two-norm initial, final = 0.745797 1.59482e-11 Force max component initial, final = 0.54367 1.31579e-11 Final line search alpha, max atom move = 1 1.31579e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.572 | 6.572 | 6.572 | 0.0 | 87.20 Neigh | 0.25345 | 0.25345 | 0.25345 | 0.0 | 3.36 Comm | 0.24017 | 0.24017 | 0.24017 | 0.0 | 3.19 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0014868 | 0.0014868 | 0.0014868 | 0.0 | 0.02 Other | | 0.4694 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193357 -456.64662 -456.64662 31.679929 455.53614 -288.34366 -72.152696 -456.64662 0 1193400 -456.64676 -456.64676 2.9409428 2.1876407 14.344833 -7.7096455 -456.64676 0 1193500 -456.64677 -456.64677 -5.0468629 -12.314808 4.4498003 -7.2755813 -456.64677 0 1193600 -456.64677 -456.64677 -0.082186113 -1.0302777 0.34239277 0.44132658 -456.64677 0 1193700 -456.64677 -456.64677 -0.042888982 -0.10432873 -0.20637289 0.18203467 -456.64677 0 1193800 -456.64677 -456.64677 -2.3055166e-05 -3.0865048e-05 -8.4717874e-05 4.6417423e-05 -456.64677 0 1193900 -456.64677 -456.64677 -0.00011272365 -0.00017717057 -0.00030129744 0.00014029706 -456.64677 0 1194000 -456.64677 -456.64677 -8.5980527e-08 -5.7715805e-07 1.4039537e-06 -1.0847372e-06 -456.64677 0 1194100 -456.64677 -456.64677 -2.8536325e-09 -1.8187483e-09 -2.236409e-09 -4.5057401e-09 -456.64677 0 1194109 -456.64677 -456.64677 -1.7839789e-09 4.3598675e-09 3.2002831e-10 -1.0031833e-08 -456.64677 0 Loop time of 7.18731 on 1 procs for 752 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 = -456.646624209 -456.646771898 -456.646771898 Force two-norm initial, final = 0.447994 1.24287e-11 Force max component initial, final = 0.37246 8.20269e-12 Final line search alpha, max atom move = 1 8.20269e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2011 | 6.2011 | 6.2011 | 0.0 | 86.28 Neigh | 0.16346 | 0.16346 | 0.16346 | 0.0 | 2.27 Comm | 0.22078 | 0.22078 | 0.22078 | 0.0 | 3.07 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0014796 | 0.0014796 | 0.0014796 | 0.0 | 0.02 Other | | 0.6002 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194109 -456.61668 -456.61668 61.507298 167.84149 -274.79941 291.47982 -456.61668 0 1194200 -456.6169 -456.6169 -2.6293331 -3.9794261 -3.0062422 -0.90233089 -456.6169 0 1194300 -456.6169 -456.6169 0.075556808 0.0042378676 0.4414093 -0.21897674 -456.6169 0 1194400 -456.61691 -456.61691 -0.02758623 0.043572784 -0.035762752 -0.09056872 -456.61691 0 1194455 -456.61691 -456.61691 -0.0021233294 0.0039697458 -0.0089846333 -0.0013551007 -456.61691 0 Loop time of 3.40372 on 1 procs for 346 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 = -456.616677754 -456.616905077 -456.616905077 Force two-norm initial, final = 0.36501 2.36298e-05 Force max component initial, final = 0.238327 7.34726e-06 Final line search alpha, max atom move = 1 7.34726e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.97 | 2.97 | 2.97 | 0.0 | 87.26 Neigh | 0.20045 | 0.20045 | 0.20045 | 0.0 | 5.89 Comm | 0.08157 | 0.08157 | 0.08157 | 0.0 | 2.40 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.02 Other | | 0.1509 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194455 -456.54065 -456.54065 218.03453 -161.4404 -168.93826 984.48227 -456.54065 0 1194500 -456.54241 -456.54241 17.234802 -1.8012564 35.937679 17.567983 -456.54241 0 1194600 -456.54252 -456.54252 -6.8747423 -12.832781 -16.438314 8.6468676 -456.54252 0 1194700 -456.54253 -456.54253 -0.87350277 1.0324351 -3.3706465 -0.28229692 -456.54253 0 1194800 -456.54253 -456.54253 0.68409871 -0.59861821 1.2957638 1.3551506 -456.54253 0 1194900 -456.54253 -456.54253 0.0172355 0.19742282 -0.038036145 -0.10768018 -456.54253 0 1194925 -456.54253 -456.54253 -0.0053408473 -0.030476622 0.023515408 -0.0090613278 -456.54253 0 Loop time of 4.81214 on 1 procs for 470 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 = -456.540645082 -456.54252942 -456.54252942 Force two-norm initial, final = 0.855337 5.95431e-05 Force max component initial, final = 0.804985 2.49255e-05 Final line search alpha, max atom move = 1 2.49255e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9973 | 3.9973 | 3.9973 | 0.0 | 83.07 Neigh | 0.43402 | 0.43402 | 0.43402 | 0.0 | 9.02 Comm | 0.0708 | 0.0708 | 0.0708 | 0.0 | 1.47 Output | 0.016455 | 0.016455 | 0.016455 | 0.0 | 0.34 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.02 Other | | 0.2927 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194925 -456.42684 -456.42684 360.6764 -305.97356 -69.549614 1457.5524 -456.42684 0 1195000 -456.43056 -456.43056 -10.405603 2.4781461 2.2984437 -35.993398 -456.43056 0 1195100 -456.43064 -456.43064 -0.086272218 -1.0660933 -0.025612933 0.83288953 -456.43064 0 1195200 -456.43064 -456.43064 -0.35427215 -9.4520101 0.30992996 8.0792637 -456.43064 0 1195300 -456.43064 -456.43064 0.65498814 1.9736483 -1.0062769 0.99759293 -456.43064 0 1195400 -456.43064 -456.43064 -0.0059006398 -0.12086493 0.14123433 -0.038071316 -456.43064 0 1195500 -456.43064 -456.43064 -0.0039273642 -0.0030028589 -0.007645274 -0.0011339596 -456.43064 0 1195600 -456.43064 -456.43064 0.0028670387 0.0041544195 0.001655149 0.0027915475 -456.43064 0 1195700 -456.43064 -456.43064 -1.1282648e-05 -1.1213913e-05 -1.1181703e-05 -1.1452328e-05 -456.43064 0 1195800 -456.43064 -456.43064 -1.5732289e-08 -5.6083352e-08 1.4980929e-08 -6.0944447e-09 -456.43064 0 1195806 -456.43064 -456.43064 -3.8683593e-09 -7.0990399e-10 -4.8614443e-09 -6.0337295e-09 -456.43064 0 Loop time of 8.71914 on 1 procs for 881 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 = -456.426843235 -456.43064248 -456.43064248 Force two-norm initial, final = 1.26206 1.00673e-11 Force max component initial, final = 1.19195 4.93344e-12 Final line search alpha, max atom move = 1 4.93344e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1276 | 7.1276 | 7.1276 | 0.0 | 81.75 Neigh | 0.41178 | 0.41178 | 0.41178 | 0.0 | 4.72 Comm | 0.36213 | 0.36213 | 0.36213 | 0.0 | 4.15 Output | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.00 Modify | 0.042516 | 0.042516 | 0.042516 | 0.0 | 0.49 Other | | 0.7747 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195806 -456.28569 -456.28569 357.49581 -365.06356 -73.215608 1510.7666 -456.28569 0 1195900 -456.29068 -456.29068 -0.80610076 -2.4433234 6.2994153 -6.2743941 -456.29068 0 1196000 -456.2907 -456.2907 3.2865558 1.4274842 1.3448768 7.0873064 -456.2907 0 1196100 -456.2907 -456.2907 0.16274808 0.25002725 1.7017087 -1.4634917 -456.2907 0 1196200 -456.2907 -456.2907 -0.36668502 -0.20458076 -0.65950604 -0.23596825 -456.2907 0 1196300 -456.2907 -456.2907 -0.00018484456 0.00035137479 -0.00064170616 -0.00026420232 -456.2907 0 1196400 -456.2907 -456.2907 -5.5447207e-05 2.0901242e-05 -0.00020142643 1.4183564e-05 -456.2907 0 1196460 -456.2907 -456.2907 -4.0750729e-06 -8.8353621e-06 -2.1055974e-06 -1.2842592e-06 -456.2907 0 Loop time of 6.62985 on 1 procs for 654 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 = -456.285685645 -456.290704954 -456.290704954 Force two-norm initial, final = 1.33512 3.09112e-08 Force max component initial, final = 1.23573 7.22982e-09 Final line search alpha, max atom move = 1 7.22982e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1441 | 5.1441 | 5.1441 | 0.0 | 77.59 Neigh | 0.59661 | 0.59661 | 0.59661 | 0.0 | 9.00 Comm | 0.24111 | 0.24111 | 0.24111 | 0.0 | 3.64 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.0012643 | 0.0012643 | 0.0012643 | 0.0 | 0.02 Other | | 0.6466 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 95 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196460 -456.12669 -456.12669 399.47636 -497.10867 -22.078928 1717.6167 -456.12669 0 1196500 -456.13264 -456.13264 -158.49226 -136.28684 -131.13327 -208.05667 -456.13264 0 1196600 -456.13328 -456.13328 5.6341093 11.823021 -9.0521163 14.131423 -456.13328 0 1196700 -456.13329 -456.13329 -2.0136198 -4.3479712 -4.006905 2.3140169 -456.13329 0 1196800 -456.13329 -456.13329 0.64217929 3.3188182 -1.8802686 0.48798826 -456.13329 0 1196900 -456.13329 -456.13329 1.3585704 0.42192725 1.790124 1.8636598 -456.13329 0 1197000 -456.13329 -456.13329 0.082780571 -0.014103563 0.057019214 0.20542606 -456.13329 0 1197100 -456.13329 -456.13329 -0.58835506 -0.6817893 -0.80955338 -0.27372252 -456.13329 0 1197200 -456.13329 -456.13329 0.14210428 -0.014811874 0.15473312 0.28639158 -456.13329 0 1197300 -456.13329 -456.13329 0.1891187 0.11230668 0.27387906 0.18117037 -456.13329 0 1197400 -456.13329 -456.13329 0.19289595 0.13891749 0.10994442 0.32982595 -456.13329 0 1197500 -456.13329 -456.13329 0.0062605464 -0.046440058 0.070394702 -0.005173005 -456.13329 0 1197585 -456.13329 -456.13329 0.02396577 0.14044879 -0.058191547 -0.010359933 -456.13329 0 Loop time of 11.0415 on 1 procs for 1125 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.126685021 -456.133288006 -456.133288006 Force two-norm initial, final = 1.53232 0.000125685 Force max component initial, final = 1.40524 0.000114968 Final line search alpha, max atom move = 1 0.000114968 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3278 | 9.3278 | 9.3278 | 0.0 | 84.48 Neigh | 0.51814 | 0.51814 | 0.51814 | 0.0 | 4.69 Comm | 0.35962 | 0.35962 | 0.35962 | 0.0 | 3.26 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.00 Modify | 0.022601 | 0.022601 | 0.022601 | 0.0 | 0.20 Other | | 0.8129 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25061 ave 25061 max 25061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25061 Ave neighs/atom = 216.043 Neighbor list builds = 97 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197585 -455.96251 -455.96251 386.32208 -600.09239 21.518196 1737.5404 -455.96251 0 1197600 -455.96832 -455.96832 21.596302 -76.108393 -59.419075 200.31637 -455.96832 0 1197700 -455.96965 -455.96965 -20.39703 4.2464251 -21.648566 -43.788949 -455.96965 0 1197800 -455.96967 -455.96967 -0.87673352 -5.8286733 4.6120692 -1.4135965 -455.96967 0 1197900 -455.96967 -455.96967 0.53193681 0.66232657 0.75974739 0.17373647 -455.96967 0 1198000 -455.96967 -455.96967 -0.34296774 -0.44839489 -0.35980326 -0.22070507 -455.96967 0 1198100 -455.96967 -455.96967 -0.0009261463 -0.003491111 0.00073501274 -2.2340639e-05 -455.96967 0 1198119 -455.96967 -455.96967 0.00012653951 0.0001864082 0.00022254548 -2.9335143e-05 -455.96967 0 Loop time of 5.42611 on 1 procs for 534 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 = -455.962513405 -455.969672772 -455.969672772 Force two-norm initial, final = 1.57662 4.2091e-07 Force max component initial, final = 1.42197 1.82168e-07 Final line search alpha, max atom move = 1 1.82168e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2383 | 4.2383 | 4.2383 | 0.0 | 78.11 Neigh | 0.39297 | 0.39297 | 0.39297 | 0.0 | 7.24 Comm | 0.26233 | 0.26233 | 0.26233 | 0.0 | 4.83 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.02 Other | | 0.5312 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198119 -456.04636 -456.04636 -165.27238 8.7950684 270.22594 -774.83816 -456.04636 0 1198200 -456.04767 -456.04767 3.0452593 4.938023 -0.085842652 4.2835976 -456.04767 0 1198300 -456.04769 -456.04769 0.72004501 1.2432252 -1.423585 2.3404949 -456.04769 0 1198400 -456.04769 -456.04769 -0.45985738 -0.46544251 -0.29824454 -0.61588508 -456.04769 0 1198500 -456.04769 -456.04769 0.022810621 0.031924786 -0.0095600067 0.046067085 -456.04769 0 1198533 -456.04769 -456.04769 -0.011282107 -0.018546957 -0.010195116 -0.0051042482 -456.04769 0 Loop time of 4.20709 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 = -456.046363756 -456.047689887 -456.047689887 Force two-norm initial, final = 0.702118 2.22033e-05 Force max component initial, final = 0.634306 1.51815e-05 Final line search alpha, max atom move = 1 1.51815e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2681 | 3.2681 | 3.2681 | 0.0 | 77.68 Neigh | 0.21835 | 0.21835 | 0.21835 | 0.0 | 5.19 Comm | 0.27134 | 0.27134 | 0.27134 | 0.0 | 6.45 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.02 Other | | 0.4483 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198533 -455.88929 -455.88929 362.45069 -639.36732 97.018229 1629.7011 -455.88929 0 1198600 -455.89488 -455.89488 -10.253667 -2.8876056 -9.036433 -18.836963 -455.89488 0 1198700 -455.89497 -455.89497 -2.28342 -2.5547377 -2.7782799 -1.5172426 -455.89497 0 1198800 -455.89497 -455.89497 -0.71078494 -0.6040354 -0.77509551 -0.75322391 -455.89497 0 1198900 -455.89497 -455.89497 -0.00077966071 -0.0098721154 -0.00041479401 0.0079479273 -455.89497 0 1199000 -455.89497 -455.89497 -5.9697975e-06 -0.00035369582 5.4281408e-05 0.00028150502 -455.89497 0 1199051 -455.89497 -455.89497 6.7868164e-07 6.2652295e-06 -5.0395658e-06 8.1038122e-07 -455.89497 0 Loop time of 5.30544 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 = -455.889289448 -455.894973303 -455.894973303 Force two-norm initial, final = 1.50069 4.03987e-08 Force max component initial, final = 1.33397 9.57368e-09 Final line search alpha, max atom move = 1 9.57368e-09 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1363 | 4.1363 | 4.1363 | 0.0 | 77.96 Neigh | 0.44169 | 0.44169 | 0.44169 | 0.0 | 8.33 Comm | 0.20892 | 0.20892 | 0.20892 | 0.0 | 3.94 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.02 Other | | 0.5173 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199051 -455.74561 -455.74561 316.39071 -686.438 97.157127 1538.453 -455.74561 0 1199100 -455.75041 -455.75041 -6.4492751 -28.546289 -3.6563986 12.854862 -455.75041 0 1199200 -455.75057 -455.75057 -3.770336 -5.8555388 -7.8435472 2.388078 -455.75057 0 1199300 -455.75057 -455.75057 -0.32883598 1.4584128 -3.779483 1.3345623 -455.75057 0 1199400 -455.75057 -455.75057 -0.12386524 -0.4760079 0.4195568 -0.31514463 -455.75057 0 1199500 -455.75057 -455.75057 0.0025449494 -0.0089891297 -0.010591196 0.027215174 -455.75057 0 1199600 -455.75057 -455.75057 -9.3916259e-05 -0.0036789697 0.0017433167 0.0016539042 -455.75057 0 1199700 -455.75057 -455.75057 -2.1234332e-05 -6.3431303e-05 5.3879124e-06 -5.6596051e-06 -455.75057 0 1199798 -455.75057 -455.75057 -3.07345e-08 -2.1609715e-06 1.6824792e-06 3.8628877e-07 -455.75057 0 Loop time of 7.31426 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 = -455.745607877 -455.750572925 -455.750572925 Force two-norm initial, final = 1.44101 2.29195e-09 Force max component initial, final = 1.25958 1.77004e-09 Final line search alpha, max atom move = 1 1.77004e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8796 | 5.8796 | 5.8796 | 0.0 | 80.39 Neigh | 0.32418 | 0.32418 | 0.32418 | 0.0 | 4.43 Comm | 0.34148 | 0.34148 | 0.34148 | 0.0 | 4.67 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.034171 | 0.034171 | 0.034171 | 0.0 | 0.47 Other | | 0.7345 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199798 -455.6187 -455.6187 313.29142 -544.59835 96.141951 1388.3307 -455.6187 0 1199800 -455.61909 -455.61909 238.05472 447.05912 299.46109 -32.356044 -455.61909 0 1199900 -455.62264 -455.62264 -65.161174 -37.445443 -91.560441 -66.47764 -455.62264 0 1200000 -455.62265 -455.62265 -0.026273602 -0.23139813 -0.61689444 0.76947177 -455.62265 0 1200100 -455.62265 -455.62265 -0.016993037 -0.033602948 0.0085032595 -0.025879424 -455.62265 0 1200200 -455.62265 -455.62265 0.00012227325 0.0074616881 -0.0050921951 -0.0020026733 -455.62265 0 1200300 -455.62265 -455.62265 -6.1688773e-06 -5.8441574e-06 -1.3508269e-05 8.4579479e-07 -455.62265 0 1200400 -455.62265 -455.62265 5.1303556e-09 8.2838141e-09 -1.0129086e-08 1.7236338e-08 -455.62265 0 1200500 -455.62265 -455.62265 -2.1951862e-09 -1.5295316e-09 -3.0342676e-09 -2.0217593e-09 -455.62265 0 1200504 -455.62265 -455.62265 1.0399968e-09 6.4704584e-09 7.3923741e-10 -4.0897055e-09 -455.62265 0 Loop time of 6.9893 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.618700485 -455.622653416 -455.622653416 Force two-norm initial, final = 1.2774 7.02426e-12 Force max component initial, final = 1.13694 5.30089e-12 Final line search alpha, max atom move = 1 5.30089e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6559 | 5.6559 | 5.6559 | 0.0 | 80.92 Neigh | 0.4219 | 0.4219 | 0.4219 | 0.0 | 6.04 Comm | 0.27122 | 0.27122 | 0.27122 | 0.0 | 3.88 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.021803 | 0.021803 | 0.021803 | 0.0 | 0.31 Other | | 0.6182 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 75 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200504 -455.51253 -455.51253 238.09156 -529.94481 85.850453 1158.369 -455.51253 0 1200600 -455.51523 -455.51523 -0.42359169 23.900194 -14.688203 -10.482767 -455.51523 0 1200700 -455.51525 -455.51525 -0.931727 -4.7834167 0.19141229 1.7968233 -455.51525 0 1200800 -455.51525 -455.51525 -0.19088792 0.13400469 1.6222817 -2.3289502 -455.51525 0 1200900 -455.51525 -455.51525 -0.0051649765 0.0070418779 -0.035390022 0.012853214 -455.51525 0 1201000 -455.51525 -455.51525 0.026779398 0.01690639 0.032013676 0.031418128 -455.51525 0 1201100 -455.51525 -455.51525 9.7181282e-05 0.0003045669 0.00098871935 -0.0010017424 -455.51525 0 1201128 -455.51525 -455.51525 6.9017881e-05 0.00018914106 4.3551065e-05 -2.5638484e-05 -455.51525 0 Loop time of 6.31927 on 1 procs for 624 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.512527186 -455.515246712 -455.515246712 Force two-norm initial, final = 1.08862 1.67291e-07 Force max component initial, final = 0.948822 1.54977e-07 Final line search alpha, max atom move = 1 1.54977e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2208 | 5.2208 | 5.2208 | 0.0 | 82.62 Neigh | 0.3868 | 0.3868 | 0.3868 | 0.0 | 6.12 Comm | 0.24686 | 0.24686 | 0.24686 | 0.0 | 3.91 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0012255 | 0.0012255 | 0.0012255 | 0.0 | 0.02 Other | | 0.4634 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201128 -455.4299 -455.4299 218.92706 -367.76541 115.98903 908.55757 -455.4299 0 1201200 -455.43153 -455.43153 -18.450508 -25.965288 5.1686725 -34.55491 -455.43153 0 1201300 -455.43155 -455.43155 -0.29231543 -0.47897328 -1.6928176 1.2948445 -455.43155 0 1201400 -455.43155 -455.43155 -0.26483582 0.46053985 0.10443012 -1.3594774 -455.43155 0 1201500 -455.43155 -455.43155 0.045177636 0.026301031 -0.094297459 0.20352933 -455.43155 0 1201600 -455.43155 -455.43155 0.00070866642 -0.01193137 0.0095178898 0.0045394799 -455.43155 0 1201700 -455.43155 -455.43155 8.0599708e-05 0.00091222791 -0.0014402376 0.00076980884 -455.43155 0 1201800 -455.43155 -455.43155 9.1602907e-06 -0.00017481184 8.6602177e-05 0.00011569053 -455.43155 0 1201888 -455.43155 -455.43155 1.8611792e-07 1.2737183e-07 1.8930963e-07 2.4167232e-07 -455.43155 0 Loop time of 7.38311 on 1 procs for 760 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.429899873 -455.431549924 -455.431549924 Force two-norm initial, final = 0.841982 6.52108e-10 Force max component initial, final = 0.744328 1.97979e-10 Final line search alpha, max atom move = 1 1.97979e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1255 | 6.1255 | 6.1255 | 0.0 | 82.97 Neigh | 0.21849 | 0.21849 | 0.21849 | 0.0 | 2.96 Comm | 0.31662 | 0.31662 | 0.31662 | 0.0 | 4.29 Output | 0.020695 | 0.020695 | 0.020695 | 0.0 | 0.28 Modify | 0.021915 | 0.021915 | 0.021915 | 0.0 | 0.30 Other | | 0.6799 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201888 -455.374 -455.374 191.28562 -222.08385 166.63416 629.30654 -455.374 0 1201900 -455.37468 -455.37468 32.042825 -125.79462 164.95713 56.965962 -455.37468 0 1202000 -455.37479 -455.37479 -3.1632427 -1.9658229 -8.5790205 1.0551154 -455.37479 0 1202100 -455.37479 -455.37479 -2.2312766 0.97160486 -0.76840947 -6.897025 -455.37479 0 1202200 -455.37479 -455.37479 -0.011665562 0.30534256 1.3137616 -1.6541009 -455.37479 0 1202300 -455.37479 -455.37479 0.33466442 0.18630351 0.39945443 0.41823534 -455.37479 0 1202400 -455.37479 -455.37479 -0.00022547074 -0.0048431115 -0.0011119832 0.0052786825 -455.37479 0 1202473 -455.37479 -455.37479 3.0063146e-05 -0.00018280082 0.00027706049 -4.070229e-06 -455.37479 0 Loop time of 5.80017 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 = -455.374001459 -455.374792189 -455.374792189 Force two-norm initial, final = 0.586175 2.78626e-07 Force max component initial, final = 0.515633 2.27027e-07 Final line search alpha, max atom move = 1 2.27027e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7745 | 4.7745 | 4.7745 | 0.0 | 82.32 Neigh | 0.25061 | 0.25061 | 0.25061 | 0.0 | 4.32 Comm | 0.21449 | 0.21449 | 0.21449 | 0.0 | 3.70 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.02 Other | | 0.5592 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202473 -455.34577 -455.34577 98.622275 -113.75294 96.870608 312.74916 -455.34577 0 1202500 -455.34599 -455.34599 -2.6237249 -0.96541611 -0.49275232 -6.4130062 -455.34599 0 1202600 -455.34601 -455.34601 -0.3202319 -0.57452318 -0.22372729 -0.16244524 -455.34601 0 1202700 -455.34601 -455.34601 0.19036438 0.33317143 0.085589977 0.15233173 -455.34601 0 1202800 -455.34601 -455.34601 -0.06457419 -0.027798699 -0.16352979 -0.0023940802 -455.34601 0 1202900 -455.34601 -455.34601 -0.0054571225 -0.0076395473 -0.0077184475 -0.0010133728 -455.34601 0 1203000 -455.34601 -455.34601 0.00017899024 0.00012222656 0.00018960934 0.00022513484 -455.34601 0 1203048 -455.34601 -455.34601 -2.6150397e-05 -3.348684e-05 -3.3822293e-05 -1.1142059e-05 -455.34601 0 Loop time of 5.61311 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 = -455.345768223 -455.346011249 -455.346011249 Force two-norm initial, final = 0.295198 4.01674e-08 Force max component initial, final = 0.25629 2.7718e-08 Final line search alpha, max atom move = 1 2.7718e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5765 | 4.5765 | 4.5765 | 0.0 | 81.53 Neigh | 0.22769 | 0.22769 | 0.22769 | 0.0 | 4.06 Comm | 0.10677 | 0.10677 | 0.10677 | 0.0 | 1.90 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.02 Other | | 0.7007 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24985 ave 24985 max 24985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24985 Ave neighs/atom = 215.388 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203048 -455.34624 -455.34624 3.2133726 24.028366 -1.0021202 -13.386129 -455.34624 0 1203100 -455.34626 -455.34626 5.2086369 6.4960545 5.2984548 3.8314015 -455.34626 0 1203200 -455.34626 -455.34626 -0.14981725 0.52261223 -0.088897913 -0.88316607 -455.34626 0 1203300 -455.34626 -455.34626 0.49645883 0.516121 -0.1079365 1.081192 -455.34626 0 1203400 -455.34626 -455.34626 0.22961077 0.30051193 0.53445251 -0.14613214 -455.34626 0 1203500 -455.34626 -455.34626 -0.0040773804 -0.00061913428 -0.0040663381 -0.0075466687 -455.34626 0 1203600 -455.34626 -455.34626 0.00022965999 0.00025467375 0.00023877813 0.00019552808 -455.34626 0 1203687 -455.34626 -455.34626 4.9256648e-07 8.59952e-07 3.6408544e-06 -3.023107e-06 -455.34626 0 Loop time of 6.02252 on 1 procs for 639 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.346244191 -455.346261301 -455.346261301 Force two-norm initial, final = 0.0328641 3.95633e-09 Force max component initial, final = 0.0196926 2.9839e-09 Final line search alpha, max atom move = 1 2.9839e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1294 | 5.1294 | 5.1294 | 0.0 | 85.17 Neigh | 0.061408 | 0.061408 | 0.061408 | 0.0 | 1.02 Comm | 0.11576 | 0.11576 | 0.11576 | 0.0 | 1.92 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.0012827 | 0.0012827 | 0.0012827 | 0.0 | 0.02 Other | | 0.7144 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24985 ave 24985 max 24985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24985 Ave neighs/atom = 215.388 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203687 -455.37508 -455.37508 -59.231333 209.17639 -125.6032 -261.26719 -455.37508 0 1203700 -455.37528 -455.37528 -45.520192 -17.829122 -46.467878 -72.263577 -455.37528 0 1203800 -455.37532 -455.37532 -9.2775683 -10.60272 4.5526254 -21.78261 -455.37532 0 1203900 -455.37532 -455.37532 -2.5411034 -0.59622281 -4.1515964 -2.8754909 -455.37532 0 1204000 -455.37533 -455.37533 0.99827643 0.83471281 -0.0034831331 2.1635996 -455.37533 0 1204100 -455.37533 -455.37533 0.0039676301 0.052806757 -0.12038506 0.07948119 -455.37533 0 1204200 -455.37533 -455.37533 0.0029480954 0.00157217 -0.0012840045 0.0085561207 -455.37533 0 1204300 -455.37533 -455.37533 -8.3568449e-06 -4.8107238e-05 2.9945382e-05 -6.9086781e-06 -455.37533 0 1204400 -455.37533 -455.37533 -1.5078549e-07 -1.09639e-07 -1.5010392e-07 -1.9261354e-07 -455.37533 0 1204500 -455.37533 -455.37533 -7.0368808e-08 -1.5813286e-07 -9.8677928e-09 -4.3105769e-08 -455.37533 0 1204600 -455.37533 -455.37533 1.1468634e-08 5.6873025e-09 7.2031003e-09 2.1515498e-08 -455.37533 0 1204609 -455.37533 -455.37533 -6.8018741e-09 1.1673541e-08 -1.5004568e-08 -1.7074595e-08 -455.37533 0 Loop time of 8.91852 on 1 procs for 922 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.375083081 -455.375325192 -455.375325192 Force two-norm initial, final = 0.307134 2.4348e-11 Force max component initial, final = 0.214124 1.39938e-11 Final line search alpha, max atom move = 1 1.39938e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5135 | 7.5135 | 7.5135 | 0.0 | 84.25 Neigh | 0.24066 | 0.24066 | 0.24066 | 0.0 | 2.70 Comm | 0.41136 | 0.41136 | 0.41136 | 0.0 | 4.61 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.022224 | 0.022224 | 0.022224 | 0.0 | 0.25 Other | | 0.7303 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204609 -455.43178 -455.43178 -308.97323 154.39325 -97.433461 -983.87946 -455.43178 0 1204700 -455.43321 -455.43321 -5.5700149 7.0720044 4.3000598 -28.082109 -455.43321 0 1204800 -455.43326 -455.43326 -6.5750918 -26.551715 12.192609 -5.3661689 -455.43326 0 1204900 -455.43326 -455.43326 -0.33970084 -0.67409765 -0.25660023 -0.088404633 -455.43326 0 1205000 -455.43326 -455.43326 -0.0075176833 -0.017890722 0.017632876 -0.022295203 -455.43326 0 1205100 -455.43326 -455.43326 -6.6878896e-05 -0.00010334355 -0.00028558034 0.00018828721 -455.43326 0 1205144 -455.43326 -455.43326 -2.8038031e-05 -0.00013985512 0.00023843227 -0.00018269124 -455.43326 0 Loop time of 5.53896 on 1 procs for 535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.431779899 -455.433264896 -455.433264896 Force two-norm initial, final = 0.840833 3.06774e-07 Force max component initial, final = 0.80631 1.95367e-07 Final line search alpha, max atom move = 1 1.95367e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3303 | 4.3303 | 4.3303 | 0.0 | 78.18 Neigh | 0.53902 | 0.53902 | 0.53902 | 0.0 | 9.73 Comm | 0.1982 | 0.1982 | 0.1982 | 0.0 | 3.58 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.02 Other | | 0.4702 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205144 -455.51738 -455.51738 -338.74773 278.21776 -117.86297 -1176.598 -455.51738 0 1205200 -455.51966 -455.51966 20.972995 83.445464 -37.099843 16.573364 -455.51966 0 1205300 -455.51979 -455.51979 -4.8670319 -15.159039 1.0439352 -0.48599226 -455.51979 0 1205400 -455.5198 -455.5198 -0.58385945 -1.2222191 1.9847096 -2.5140688 -455.5198 0 1205500 -455.5198 -455.5198 -0.64871246 -1.1750586 -1.1689966 0.39791778 -455.5198 0 1205600 -455.5198 -455.5198 -0.11937222 -0.11868219 -0.17132835 -0.06810613 -455.5198 0 1205700 -455.5198 -455.5198 -0.033413955 -0.0054601951 -0.05930756 -0.035474111 -455.5198 0 1205711 -455.5198 -455.5198 0.018652472 0.026769492 -0.04692576 0.076113684 -455.5198 0 Loop time of 5.72528 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 = -455.517377785 -455.519800304 -455.519800304 Force two-norm initial, final = 1.0272 7.76969e-05 Force max component initial, final = 0.96405 6.23666e-05 Final line search alpha, max atom move = 1 6.23666e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8868 | 4.8868 | 4.8868 | 0.0 | 85.35 Neigh | 0.40522 | 0.40522 | 0.40522 | 0.0 | 7.08 Comm | 0.14905 | 0.14905 | 0.14905 | 0.0 | 2.60 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.02 Other | | 0.2828 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205711 -455.6281 -455.6281 -232.797 535.24421 -81.191215 -1152.444 -455.6281 0 1205800 -455.63095 -455.63095 -3.4103757 58.143717 -46.08978 -22.285063 -455.63095 0 1205900 -455.63098 -455.63098 -5.3861093 -3.0055995 -5.9667426 -7.185986 -455.63098 0 1206000 -455.63098 -455.63098 0.16392528 0.49971491 0.16771757 -0.17565665 -455.63098 0 1206100 -455.63098 -455.63098 -0.079558945 -0.072183208 -0.065994778 -0.10049885 -455.63098 0 1206186 -455.63098 -455.63098 -0.0025205446 -0.010072382 0.0060852331 -0.0035744852 -455.63098 0 Loop time of 4.7855 on 1 procs for 475 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 = -455.62809851 -455.630975666 -455.630975666 Force two-norm initial, final = 1.08596 1.49385e-05 Force max component initial, final = 0.944023 8.24791e-06 Final line search alpha, max atom move = 1 8.24791e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8529 | 3.8529 | 3.8529 | 0.0 | 80.51 Neigh | 0.27041 | 0.27041 | 0.27041 | 0.0 | 5.65 Comm | 0.18002 | 0.18002 | 0.18002 | 0.0 | 3.76 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.02 Other | | 0.4811 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206186 -455.75887 -455.75887 -336.92734 370.58723 -14.728157 -1366.6411 -455.75887 0 1206200 -455.76226 -455.76226 177.24763 258.71108 -143.55047 416.58227 -455.76226 0 1206300 -455.76312 -455.76312 -17.723758 -60.81082 8.0427426 -0.40319643 -455.76312 0 1206400 -455.76315 -455.76315 6.0809099 16.153167 3.6793349 -1.5897717 -455.76315 0 1206500 -455.76316 -455.76316 0.105265 -1.3344169 1.4022401 0.24797179 -455.76316 0 1206600 -455.76316 -455.76316 0.43992677 -0.15936548 0.77015751 0.70898828 -455.76316 0 1206700 -455.76316 -455.76316 0.2467786 0.07851828 0.29217748 0.36964003 -455.76316 0 1206758 -455.76316 -455.76316 0.0044972023 0.005501879 0.0040995874 0.0038901406 -455.76316 0 Loop time of 5.99405 on 1 procs for 572 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 = -455.758866459 -455.763157346 -455.763157346 Force two-norm initial, final = 1.21454 2.74768e-05 Force max component initial, final = 1.11929 6.3123e-06 Final line search alpha, max atom move = 1 6.3123e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5002 | 4.5002 | 4.5002 | 0.0 | 75.08 Neigh | 0.59489 | 0.59489 | 0.59489 | 0.0 | 9.92 Comm | 0.20519 | 0.20519 | 0.20519 | 0.0 | 3.42 Output | 0.020566 | 0.020566 | 0.020566 | 0.0 | 0.34 Modify | 0.017428 | 0.017428 | 0.017428 | 0.0 | 0.29 Other | | 0.6558 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 110 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206758 -455.90721 -455.90721 -308.03315 578.90112 -15.051423 -1487.9491 -455.90721 0 1206800 -455.91183 -455.91183 193.45911 166.96773 313.83012 99.579493 -455.91183 0 1206900 -455.91216 -455.91216 -8.9145512 -52.142494 58.020678 -32.621838 -455.91216 0 1207000 -455.91218 -455.91218 0.64205389 2.1484439 -4.2961556 4.0738734 -455.91218 0 1207100 -455.91218 -455.91218 -0.57161847 -0.90064353 0.56011138 -1.3743232 -455.91218 0 1207200 -455.91218 -455.91218 -0.24267317 -0.09055546 -0.36540409 -0.27205995 -455.91218 0 1207300 -455.91218 -455.91218 -0.0024529999 -0.017783 -0.00070312237 0.011127122 -455.91218 0 1207400 -455.91218 -455.91218 0.027616475 0.040217275 0.025202383 0.017429767 -455.91218 0 1207500 -455.91218 -455.91218 -0.00015758658 0.001117446 0.0011343129 -0.0027245186 -455.91218 0 1207600 -455.91218 -455.91218 -7.3010099e-09 1.2313129e-09 3.3480577e-08 -5.6614919e-08 -455.91218 0 1207663 -455.91218 -455.91218 -1.005831e-09 -9.1997324e-09 5.6948846e-09 4.8735477e-10 -455.91218 0 Loop time of 9.10197 on 1 procs for 905 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.907205176 -455.912182876 -455.912182876 Force two-norm initial, final = 1.36548 1.29769e-11 Force max component initial, final = 1.2183 7.52932e-12 Final line search alpha, max atom move = 1 7.52932e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9751 | 7.9751 | 7.9751 | 0.0 | 87.62 Neigh | 0.55946 | 0.55946 | 0.55946 | 0.0 | 6.15 Comm | 0.21388 | 0.21388 | 0.21388 | 0.0 | 2.35 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.0017531 | 0.0017531 | 0.0017531 | 0.0 | 0.02 Other | | 0.3514 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 102 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207663 -456.0642 -456.0642 -291.46509 607.05811 -1.6174945 -1479.8359 -456.0642 0 1207700 -456.06907 -456.06907 -53.377523 -9.3587976 -3.7153736 -147.0584 -456.06907 0 1207800 -456.06954 -456.06954 2.9552517 9.7844006 -6.1360041 5.2173585 -456.06954 0 1207900 -456.06955 -456.06955 -0.48359073 -0.42706687 -1.061897 0.03819172 -456.06955 0 1208000 -456.06955 -456.06955 0.010081727 -0.035441473 -0.043026936 0.10871359 -456.06955 0 1208100 -456.06955 -456.06955 0.00616673 -0.0024781194 -0.0033507353 0.024329045 -456.06955 0 1208188 -456.06955 -456.06955 0.00027421364 -0.00062509684 -0.0037919783 0.005239716 -456.06955 0 Loop time of 5.51574 on 1 procs for 525 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.064201842 -456.069547445 -456.069547445 Force two-norm initial, final = 1.37228 5.35615e-06 Force max component initial, final = 1.21139 4.28984e-06 Final line search alpha, max atom move = 1 4.28984e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9719 | 3.9719 | 3.9719 | 0.0 | 72.01 Neigh | 0.53237 | 0.53237 | 0.53237 | 0.0 | 9.65 Comm | 0.19413 | 0.19413 | 0.19413 | 0.0 | 3.52 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.00 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.02 Other | | 0.816 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208188 -456.22131 -456.22131 -352.16657 549.36237 -75.282598 -1530.5795 -456.22131 0 1208200 -456.22556 -456.22556 -149.51913 -239.1923 -28.932909 -180.43219 -456.22556 0 1208300 -456.22678 -456.22678 -23.537838 -68.644203 -23.245613 21.276304 -456.22678 0 1208400 -456.22684 -456.22684 -1.0142786 -1.1132633 -3.2443277 1.314755 -456.22684 0 1208500 -456.22685 -456.22685 0.71587597 -0.68221534 -1.0913719 3.9212152 -456.22685 0 1208600 -456.22685 -456.22685 -0.068366516 -0.94581068 -0.045583623 0.78629476 -456.22685 0 1208700 -456.22685 -456.22685 0.0031071315 -0.019380412 0.090042016 -0.06134021 -456.22685 0 1208800 -456.22685 -456.22685 0.010555632 0.01324893 0.010108916 0.0083090497 -456.22685 0 1208900 -456.22685 -456.22685 -0.00012981395 -9.9230095e-05 -0.00013096077 -0.00015925099 -456.22685 0 1209000 -456.22685 -456.22685 -5.1668805e-06 -5.6606867e-06 -5.0947506e-06 -4.7452043e-06 -456.22685 0 1209071 -456.22685 -456.22685 -2.8569779e-08 -3.7572104e-08 -4.5093877e-08 -3.0433563e-09 -456.22685 0 Loop time of 8.90509 on 1 procs for 883 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.221307812 -456.226847298 -456.226847298 Force two-norm initial, final = 1.39461 4.95623e-11 Force max component initial, final = 1.25262 3.68992e-11 Final line search alpha, max atom move = 1 3.68992e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3116 | 7.3116 | 7.3116 | 0.0 | 82.11 Neigh | 0.53141 | 0.53141 | 0.53141 | 0.0 | 5.97 Comm | 0.37222 | 0.37222 | 0.37222 | 0.0 | 4.18 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.00 Modify | 0.0017886 | 0.0017886 | 0.0017886 | 0.0 | 0.02 Other | | 0.6877 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 98 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209071 -456.36729 -456.36729 -357.17598 527.69198 -130.04945 -1469.1705 -456.36729 0 1209100 -456.37161 -456.37161 -151.947 -189.40276 -38.360089 -228.07813 -456.37161 0 1209200 -456.37226 -456.37226 7.7853809 -11.290591 37.189466 -2.5427316 -456.37226 0 1209300 -456.37228 -456.37228 -1.8141228 1.8950211 -4.3735528 -2.9638368 -456.37228 0 1209400 -456.37228 -456.37228 -0.93146017 0.013200006 -2.7894632 -0.018117333 -456.37228 0 1209500 -456.37228 -456.37228 -0.075985917 -0.12464785 -0.23375848 0.13044858 -456.37228 0 1209600 -456.37228 -456.37228 -0.024327201 -0.0027767205 -0.095762708 0.025557825 -456.37228 0 1209700 -456.37228 -456.37228 -0.029694407 0.046920681 -0.068764383 -0.067239521 -456.37228 0 1209800 -456.37228 -456.37228 0.00030547228 0.0019219249 -0.0036280254 0.0026225173 -456.37228 0 1209900 -456.37228 -456.37228 1.3921944e-05 2.5811286e-05 -9.8230331e-06 2.5777578e-05 -456.37228 0 1209983 -456.37228 -456.37228 -3.1733503e-08 5.3490634e-08 -1.5574879e-07 7.057651e-09 -456.37228 0 Loop time of 9.17085 on 1 procs for 912 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 = -456.367292182 -456.372281866 -456.372281866 Force two-norm initial, final = 1.33784 1.36497e-10 Force max component initial, final = 1.20208 1.27418e-10 Final line search alpha, max atom move = 1 1.27418e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4696 | 7.4696 | 7.4696 | 0.0 | 81.45 Neigh | 0.5079 | 0.5079 | 0.5079 | 0.0 | 5.54 Comm | 0.1937 | 0.1937 | 0.1937 | 0.0 | 2.11 Output | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.00 Modify | 0.0017736 | 0.0017736 | 0.0017736 | 0.0 | 0.02 Other | | 0.9975 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 100 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209983 -456.48998 -456.48998 -148.83146 440.92936 6.6339399 -894.05769 -456.48998 0 1210000 -456.49249 -456.49249 -171.57677 -7.1030524 -34.396948 -473.23032 -456.49249 0 1210100 -456.49313 -456.49313 29.499326 56.027975 -21.415707 53.885708 -456.49313 0 1210200 -456.49317 -456.49317 -3.4605463 5.0460293 -7.678938 -7.7487302 -456.49317 0 1210300 -456.49318 -456.49318 2.0289279 -0.23402582 4.3267025 1.9941071 -456.49318 0 1210400 -456.49318 -456.49318 -0.06141177 -0.06276673 0.12270841 -0.24417698 -456.49318 0 1210500 -456.49318 -456.49318 0.019319661 -0.028052019 0.092324073 -0.0063130711 -456.49318 0 1210600 -456.49318 -456.49318 0.034941928 -0.054966912 -0.059796557 0.21958925 -456.49318 0 1210700 -456.49318 -456.49318 -0.016489175 -0.19102001 0.1154192 0.026133289 -456.49318 0 1210800 -456.49318 -456.49318 -0.0012266111 -0.0011717354 -0.0013707558 -0.001137342 -456.49318 0 1210900 -456.49318 -456.49318 3.3313657e-07 -9.7706184e-08 1.055156e-06 4.1959946e-08 -456.49318 0 1211000 -456.49318 -456.49318 4.3202513e-08 8.1332315e-08 -6.6159668e-09 5.4891192e-08 -456.49318 0 1211100 -456.49318 -456.49318 8.4691661e-09 1.9546437e-08 2.5377186e-09 3.3233431e-09 -456.49318 0 1211146 -456.49318 -456.49318 -3.3969891e-09 -5.8240086e-10 -1.3447018e-08 3.838452e-09 -456.49318 0 Loop time of 11.6851 on 1 procs for 1163 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 = -456.489976983 -456.493177586 -456.493177586 Force two-norm initial, final = 0.87258 1.36686e-11 Force max component initial, final = 0.731352 1.09987e-11 Final line search alpha, max atom move = 1 1.09987e-11 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5874 | 9.5874 | 9.5874 | 0.0 | 82.05 Neigh | 0.66748 | 0.66748 | 0.66748 | 0.0 | 5.71 Comm | 0.45425 | 0.45425 | 0.45425 | 0.0 | 3.89 Output | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.00 Modify | 0.0023329 | 0.0023329 | 0.0023329 | 0.0 | 0.02 Other | | 0.9732 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 140 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211146 -456.57856 -456.57856 44.624262 484.97694 116.76306 -467.86722 -456.57856 0 1211200 -456.57985 -456.57985 -4.3835177 -4.6314914 -5.5259756 -2.993086 -456.57985 0 1211300 -456.57989 -456.57989 5.390138 3.2889642 12.600741 0.28070858 -456.57989 0 1211400 -456.5799 -456.5799 -0.48269965 4.3929508 -4.3509368 -1.490113 -456.5799 0 1211500 -456.5799 -456.5799 0.10951652 0.084003175 0.021924012 0.22262239 -456.5799 0 1211600 -456.5799 -456.5799 -0.9619523 -1.3503958 -0.77960942 -0.75585171 -456.5799 0 1211700 -456.5799 -456.5799 -0.42098038 -0.7731683 0.68686396 -1.1766368 -456.5799 0 1211800 -456.5799 -456.5799 0.20805617 0.49864356 0.14702902 -0.021504077 -456.5799 0 1211900 -456.5799 -456.5799 -0.091706461 -0.20173544 0.0047133699 -0.078097312 -456.5799 0 1211939 -456.5799 -456.5799 0.00061691734 0.057608579 -0.034572159 -0.021185669 -456.5799 0 Loop time of 7.9916 on 1 procs for 793 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 = -456.578557012 -456.579896991 -456.579896991 Force two-norm initial, final = 0.598803 5.89175e-05 Force max component initial, final = 0.396656 4.71093e-05 Final line search alpha, max atom move = 1 4.71093e-05 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6591 | 6.6591 | 6.6591 | 0.0 | 83.33 Neigh | 0.33836 | 0.33836 | 0.33836 | 0.0 | 4.23 Comm | 0.27931 | 0.27931 | 0.27931 | 0.0 | 3.50 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.06278 | 0.06278 | 0.06278 | 0.0 | 0.79 Other | | 0.6517 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211939 -456.62424 -456.62424 -29.722288 121.60361 132.27096 -343.04143 -456.62424 0 1212000 -456.62461 -456.62461 -13.859777 -12.252755 -2.959944 -26.36663 -456.62461 0 1212100 -456.62461 -456.62461 -1.2296774 -2.7326389 -1.5501714 0.59377811 -456.62461 0 1212200 -456.62461 -456.62461 -0.15788107 0.41707658 0.32221633 -1.2129361 -456.62461 0 1212300 -456.62461 -456.62461 -0.045903127 -0.14691311 -0.14110961 0.15031334 -456.62461 0 1212400 -456.62461 -456.62461 -0.12225943 -0.22660029 0.036477764 -0.17665577 -456.62461 0 1212416 -456.62461 -456.62461 -0.020012461 -0.053549335 0.051451852 -0.057939901 -456.62461 0 Loop time of 4.82321 on 1 procs for 477 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 = -456.624242064 -456.624614214 -456.624614214 Force two-norm initial, final = 0.336586 7.76615e-05 Force max component initial, final = 0.280573 4.73926e-05 Final line search alpha, max atom move = 1 4.73926e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2279 | 4.2279 | 4.2279 | 0.0 | 87.66 Neigh | 0.17813 | 0.17813 | 0.17813 | 0.0 | 3.69 Comm | 0.089049 | 0.089049 | 0.089049 | 0.0 | 1.85 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.02 Other | | 0.3269 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212416 -456.62304 -456.62304 33.282935 -237.47427 138.44934 198.87374 -456.62304 0 1212500 -456.62311 -456.62311 3.3843315 1.8927931 8.7139538 -0.45375238 -456.62311 0 1212600 -456.62311 -456.62311 -6.2873198 -4.973253 -0.35732765 -13.531379 -456.62311 0 1212700 -456.62312 -456.62312 -0.23845535 -0.19595965 -0.27315069 -0.24625572 -456.62312 0 1212800 -456.62312 -456.62312 -0.004645866 -0.017283113 -0.019306772 0.022652287 -456.62312 0 1212900 -456.62312 -456.62312 4.9536816e-05 0.00013797133 0.00020315172 -0.00019251261 -456.62312 0 1212981 -456.62312 -456.62312 -7.8269447e-07 2.366201e-07 1.9318584e-07 -2.7778894e-06 -456.62312 0 Loop time of 5.48557 on 1 procs for 565 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 = -456.623038643 -456.623115732 -456.623115732 Force two-norm initial, final = 0.278952 5.72413e-09 Force max component initial, final = 0.194226 2.27189e-09 Final line search alpha, max atom move = 1 2.27189e-09 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7094 | 4.7094 | 4.7094 | 0.0 | 85.85 Neigh | 0.17944 | 0.17944 | 0.17944 | 0.0 | 3.27 Comm | 0.21587 | 0.21587 | 0.21587 | 0.0 | 3.94 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.02 Other | | 0.3796 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212981 -456.57828 -456.57828 120.93211 -351.51525 213.12456 501.18704 -456.57828 0 1213000 -456.57883 -456.57883 -33.02881 -31.978831 -75.398288 8.2906884 -456.57883 0 1213100 -456.5789 -456.5789 -1.8955716 -1.7673569 -2.7363339 -1.183024 -456.5789 0 1213200 -456.5789 -456.5789 0.26153451 0.548511 0.021608102 0.21448443 -456.5789 0 1213300 -456.5789 -456.5789 0.20085724 0.85869023 -0.065427608 -0.19069091 -456.5789 0 1213396 -456.5789 -456.5789 0.029970247 0.02197358 0.048001491 0.019935671 -456.5789 0 Loop time of 4.17493 on 1 procs for 415 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 = -456.578284218 -456.57890498 -456.57890498 Force two-norm initial, final = 0.545869 4.83553e-05 Force max component initial, final = 0.409919 3.9259e-05 Final line search alpha, max atom move = 1 3.9259e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5857 | 3.5857 | 3.5857 | 0.0 | 85.89 Neigh | 0.22593 | 0.22593 | 0.22593 | 0.0 | 5.41 Comm | 0.098891 | 0.098891 | 0.098891 | 0.0 | 2.37 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.02 Other | | 0.2634 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213396 -456.49899 -456.49899 127.54351 -597.08142 201.96133 777.75061 -456.49899 0 1213400 -456.5 -456.5 108.88973 137.23016 -244.60977 434.04881 -456.5 0 1213500 -456.50054 -456.50054 -13.871029 -18.659503 -9.0259529 -13.927632 -456.50054 0 1213600 -456.50055 -456.50055 -1.7231483 -0.74086246 -0.24326551 -4.185317 -456.50055 0 1213700 -456.50055 -456.50055 -1.9348785 -2.9925707 -2.0957154 -0.71634947 -456.50055 0 1213800 -456.50055 -456.50055 0.069092763 -0.47160166 0.46887386 0.21000609 -456.50055 0 1213900 -456.50055 -456.50055 -0.011698424 -0.013849967 0.0544676 -0.075712905 -456.50055 0 1214000 -456.50055 -456.50055 -0.0051067366 -0.008367305 0.0082332841 -0.015186189 -456.50055 0 1214100 -456.50055 -456.50055 0.0001097289 0.0046400662 0.0011489192 -0.0054597987 -456.50055 0 1214200 -456.50055 -456.50055 -8.5359343e-08 -2.2138588e-07 -1.2099055e-07 8.6298404e-08 -456.50055 0 1214300 -456.50055 -456.50055 -1.3796646e-08 -2.9589127e-08 8.6434038e-09 -2.0444216e-08 -456.50055 0 1214315 -456.50055 -456.50055 -6.1657887e-09 -1.7999753e-08 -1.4323937e-09 9.3478109e-10 -456.50055 0 Loop time of 9.10596 on 1 procs for 919 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 = -456.4989943 -456.500549686 -456.500549686 Force two-norm initial, final = 0.847932 1.57607e-11 Force max component initial, final = 0.636165 1.47278e-11 Final line search alpha, max atom move = 1 1.47278e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4069 | 7.4069 | 7.4069 | 0.0 | 81.34 Neigh | 0.3042 | 0.3042 | 0.3042 | 0.0 | 3.34 Comm | 0.41673 | 0.41673 | 0.41673 | 0.0 | 4.58 Output | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.00 Modify | 0.022419 | 0.022419 | 0.022419 | 0.0 | 0.25 Other | | 0.9554 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214315 -456.39396 -456.39396 246.38315 -627.45184 301.83913 1064.7622 -456.39396 0 1214400 -456.3967 -456.3967 8.2016109 17.162095 4.4461881 2.9965494 -456.3967 0 1214500 -456.39671 -456.39671 1.0745647 2.5057572 -0.77686106 1.494798 -456.39671 0 1214600 -456.39671 -456.39671 0.18267876 0.24009532 0.065215497 0.24272547 -456.39671 0 1214700 -456.39671 -456.39671 0.0011825391 -0.0007224756 -0.00066121305 0.004931306 -456.39671 0 1214800 -456.39671 -456.39671 3.7090105e-05 3.5652213e-05 4.0045252e-05 3.5572848e-05 -456.39671 0 1214900 -456.39671 -456.39671 1.9199951e-08 6.2767553e-08 3.4148973e-08 -3.9316672e-08 -456.39671 0 1215000 -456.39671 -456.39671 -1.5899071e-09 -1.3166807e-09 -2.4686529e-09 -9.8438785e-10 -456.39671 0 1215052 -456.39671 -456.39671 -7.3437896e-09 -1.4807227e-08 1.0799979e-09 -8.3041395e-09 -456.39671 0 Loop time of 7.2539 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.393958712 -456.396710082 -456.396710082 Force two-norm initial, final = 1.08221 1.4177e-11 Force max component initial, final = 0.870996 1.21177e-11 Final line search alpha, max atom move = 1 1.21177e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9843 | 5.9843 | 5.9843 | 0.0 | 82.50 Neigh | 0.29918 | 0.29918 | 0.29918 | 0.0 | 4.12 Comm | 0.23841 | 0.23841 | 0.23841 | 0.0 | 3.29 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.0014365 | 0.0014365 | 0.0014365 | 0.0 | 0.02 Other | | 0.7302 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215052 -456.27469 -456.27469 280.54232 -692.02079 306.71052 1226.9372 -456.27469 0 1215100 -456.27808 -456.27808 -81.602823 -103.92694 -106.91545 -33.96608 -456.27808 0 1215200 -456.2782 -456.2782 0.12902051 1.7022991 -1.0949985 -0.22023908 -456.2782 0 1215300 -456.2782 -456.2782 -0.14746093 -0.18339308 -0.14657868 -0.11241102 -456.2782 0 1215400 -456.2782 -456.2782 -0.042808183 -0.010024887 -0.053067046 -0.065332616 -456.2782 0 1215500 -456.2782 -456.2782 -0.00057336334 -0.00059291185 -0.00049787064 -0.00062930755 -456.2782 0 1215600 -456.2782 -456.2782 -5.321578e-06 -4.222887e-06 -1.0170279e-06 -1.0724819e-05 -456.2782 0 1215700 -456.2782 -456.2782 5.1803961e-09 6.5092833e-09 -1.5124449e-09 1.054435e-08 -456.2782 0 1215707 -456.2782 -456.2782 -3.5090218e-08 -8.2784051e-08 -3.6478862e-09 -1.8838716e-08 -456.2782 0 Loop time of 6.34821 on 1 procs for 655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.274692106 -456.278201317 -456.278201317 Force two-norm initial, final = 1.22676 6.99166e-11 Force max component initial, final = 1.00381 6.77598e-11 Final line search alpha, max atom move = 1 6.77598e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1349 | 5.1349 | 5.1349 | 0.0 | 80.89 Neigh | 0.21527 | 0.21527 | 0.21527 | 0.0 | 3.39 Comm | 0.25291 | 0.25291 | 0.25291 | 0.0 | 3.98 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.0012524 | 0.0012524 | 0.0012524 | 0.0 | 0.02 Other | | 0.7436 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25064 ave 25064 max 25064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25064 Ave neighs/atom = 216.069 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215707 -456.15106 -456.15106 263.72888 -766.39314 287.40518 1270.1746 -456.15106 0 1215800 -456.15471 -456.15471 -2.3204882 -2.7408995 -3.2099816 -1.0105835 -456.15471 0 1215900 -456.15472 -456.15472 -1.5812591 -2.3236768 -1.0309624 -1.3891381 -456.15472 0 1216000 -456.15472 -456.15472 -0.6592875 -0.62077185 -0.62072535 -0.73636531 -456.15472 0 1216100 -456.15472 -456.15472 -0.017877381 -0.13876389 0.16769241 -0.082560662 -456.15472 0 1216200 -456.15472 -456.15472 -0.0035366951 0.0036271972 -0.016928205 0.0026909222 -456.15472 0 1216217 -456.15472 -456.15472 0.00048764311 0.00045746879 0.00051396252 0.00049149801 -456.15472 0 Loop time of 5.07258 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 = -456.151059773 -456.154721051 -456.154721051 Force two-norm initial, final = 1.28381 1.00386e-06 Force max component initial, final = 1.03936 4.20579e-07 Final line search alpha, max atom move = 1 4.20579e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8087 | 3.8087 | 3.8087 | 0.0 | 75.08 Neigh | 0.2752 | 0.2752 | 0.2752 | 0.0 | 5.43 Comm | 0.20548 | 0.20548 | 0.20548 | 0.0 | 4.05 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.02 Other | | 0.782 | | | 15.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216217 -456.03244 -456.03244 289.12236 -631.90849 263.85871 1235.4169 -456.03244 0 1216300 -456.03576 -456.03576 101.47602 108.71822 90.662876 105.04698 -456.03576 0 1216400 -456.03579 -456.03579 4.0676788 5.3051739 2.2373064 4.660556 -456.03579 0 1216500 -456.03579 -456.03579 1.8880904 5.6053977 1.1119515 -1.0530779 -456.03579 0 1216600 -456.03579 -456.03579 -0.75575 2.1268556 -2.4084145 -1.9856912 -456.03579 0 1216700 -456.03579 -456.03579 0.047517727 0.034477166 0.057870855 0.050205162 -456.03579 0 1216800 -456.03579 -456.03579 -0.0060438988 -0.0049016559 -0.011070673 -0.0021593678 -456.03579 0 1216900 -456.03579 -456.03579 0.00021737612 0.00023422221 0.00043274451 -1.4838373e-05 -456.03579 0 1217000 -456.03579 -456.03579 3.6841978e-08 4.0234714e-08 3.0453709e-08 3.9837511e-08 -456.03579 0 1217080 -456.03579 -456.03579 -1.1341523e-08 -1.8119858e-08 -9.8455277e-10 -1.4920159e-08 -456.03579 0 Loop time of 8.77622 on 1 procs for 863 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.032436777 -456.03579198 -456.03579198 Force two-norm initial, final = 1.20288 1.98824e-11 Force max component initial, final = 1.01109 1.48358e-11 Final line search alpha, max atom move = 1 1.48358e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6459 | 6.6459 | 6.6459 | 0.0 | 75.73 Neigh | 0.66106 | 0.66106 | 0.66106 | 0.0 | 7.53 Comm | 0.33979 | 0.33979 | 0.33979 | 0.0 | 3.87 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.0017033 | 0.0017033 | 0.0017033 | 0.0 | 0.02 Other | | 1.127 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 Neighbor list builds = 130 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217080 -455.928 -455.928 196.9402 -580.88539 86.268051 1085.438 -455.928 0 1217100 -455.93019 -455.93019 48.996102 50.796883 89.837408 6.3540166 -455.93019 0 1217200 -455.93053 -455.93053 -2.9122125 2.5161456 -5.1102648 -6.1425182 -455.93053 0 1217300 -455.93053 -455.93053 -3.5766994 -4.5596273 -4.591405 -1.5790658 -455.93053 0 1217400 -455.93054 -455.93054 -0.4320335 0.038993613 -0.43340697 -0.90168713 -455.93054 0 1217500 -455.93054 -455.93054 0.78375114 0.8572076 1.3949378 0.099107993 -455.93054 0 1217522 -455.93054 -455.93054 0.0060180469 0.02934254 -0.058387162 0.047098763 -455.93054 0 Loop time of 4.40693 on 1 procs for 442 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 = -455.9279971 -455.930535245 -455.930535245 Force two-norm initial, final = 1.05085 8.4641e-05 Force max component initial, final = 0.888514 4.77982e-05 Final line search alpha, max atom move = 1 4.77982e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5601 | 3.5601 | 3.5601 | 0.0 | 80.78 Neigh | 0.30286 | 0.30286 | 0.30286 | 0.0 | 6.87 Comm | 0.14494 | 0.14494 | 0.14494 | 0.0 | 3.29 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.02 Other | | 0.398 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217522 -455.84185 -455.84185 190.26391 -514.97419 178.76459 907.00134 -455.84185 0 1217600 -455.84359 -455.84359 -0.89760731 4.685548 6.4606546 -13.839025 -455.84359 0 1217700 -455.8436 -455.8436 -2.4118745 -3.0757212 -1.7187392 -2.4411631 -455.8436 0 1217800 -455.8436 -455.8436 -0.42376163 0.67162976 -0.92823335 -1.0146813 -455.8436 0 1217900 -455.8436 -455.8436 -1.1392588 -2.8583535 0.49682669 -1.0562496 -455.8436 0 1218000 -455.8436 -455.8436 0.0069767828 0.081757691 -0.059753313 -0.0010740297 -455.8436 0 1218100 -455.8436 -455.8436 0.0006368374 0.00087565567 0.00055118924 0.00048366728 -455.8436 0 1218158 -455.8436 -455.8436 1.929972e-05 1.5062056e-05 1.355513e-05 2.9281975e-05 -455.8436 0 Loop time of 6.30157 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 = -455.841845201 -455.843596804 -455.843596804 Force two-norm initial, final = 0.898768 2.99459e-08 Force max component initial, final = 0.742551 2.39708e-08 Final line search alpha, max atom move = 1 2.39708e-08 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.221 | 5.221 | 5.221 | 0.0 | 82.85 Neigh | 0.38186 | 0.38186 | 0.38186 | 0.0 | 6.06 Comm | 0.23745 | 0.23745 | 0.23745 | 0.0 | 3.77 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0012653 | 0.0012653 | 0.0012653 | 0.0 | 0.02 Other | | 0.4598 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218158 -455.77721 -455.77721 145.38613 -370.19425 132.22894 674.12371 -455.77721 0 1218200 -455.7781 -455.7781 5.7647647 7.1383467 32.907899 -22.751952 -455.7781 0 1218300 -455.77816 -455.77816 3.0461157 5.635287 -1.2895736 4.7926335 -455.77816 0 1218400 -455.77816 -455.77816 2.0468828 0.86734862 1.9415494 3.3317504 -455.77816 0 1218500 -455.77816 -455.77816 1.3432303 1.5684104 1.8468428 0.61443777 -455.77816 0 1218600 -455.77816 -455.77816 0.24114653 0.23730814 -0.26667599 0.75280744 -455.77816 0 1218700 -455.77816 -455.77816 0.001657625 0.0036441889 0.00078875723 0.00053992876 -455.77816 0 1218800 -455.77816 -455.77816 -5.6577555e-05 0.00017669154 -0.00012455475 -0.00022186945 -455.77816 0 1218831 -455.77816 -455.77816 0.00011116774 -0.00017091692 0.00055707592 -5.2655778e-05 -455.77816 0 Loop time of 6.64133 on 1 procs for 673 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.7772083 -455.778162845 -455.778162845 Force two-norm initial, final = 0.662708 4.98493e-07 Force max component initial, final = 0.551968 4.56149e-07 Final line search alpha, max atom move = 1 4.56149e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5463 | 5.5463 | 5.5463 | 0.0 | 83.51 Neigh | 0.30793 | 0.30793 | 0.30793 | 0.0 | 4.64 Comm | 0.25949 | 0.25949 | 0.25949 | 0.0 | 3.91 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0013187 | 0.0013187 | 0.0013187 | 0.0 | 0.02 Other | | 0.526 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218831 -455.73649 -455.73649 94.60327 -212.27315 83.076655 413.0063 -455.73649 0 1218900 -455.73684 -455.73684 -0.63823844 4.7100701 1.2959014 -7.9206869 -455.73684 0 1219000 -455.73685 -455.73685 -0.97549947 -2.4203504 0.22054972 -0.72669768 -455.73685 0 1219100 -455.73685 -455.73685 -0.60352034 0.0844732 -0.94052866 -0.95450557 -455.73685 0 1219200 -455.73685 -455.73685 0.33413969 1.277247 -0.71759211 0.4427642 -455.73685 0 1219300 -455.73685 -455.73685 -0.0039027889 -0.0221032 0.0018849912 0.0085098427 -455.73685 0 1219400 -455.73685 -455.73685 -1.3155217e-06 6.470764e-05 0.00011600434 -0.00018465854 -455.73685 0 1219500 -455.73685 -455.73685 -5.4319085e-08 9.4434905e-07 -1.3827891e-06 2.7548275e-07 -455.73685 0 1219548 -455.73685 -455.73685 3.5505378e-08 2.9389895e-07 -1.9110667e-07 3.7238567e-09 -455.73685 0 Loop time of 6.85834 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 = -455.736492158 -455.736846751 -455.736846751 Force two-norm initial, final = 0.400604 3.58241e-10 Force max component initial, final = 0.338201 2.40698e-10 Final line search alpha, max atom move = 1 2.40698e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.909 | 5.909 | 5.909 | 0.0 | 86.16 Neigh | 0.15833 | 0.15833 | 0.15833 | 0.0 | 2.31 Comm | 0.25559 | 0.25559 | 0.25559 | 0.0 | 3.73 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.0014479 | 0.0014479 | 0.0014479 | 0.0 | 0.02 Other | | 0.5338 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219548 -455.72156 -455.72156 39.04358 -49.85841 29.908614 137.08054 -455.72156 0 1219600 -455.72161 -455.72161 2.2491739 9.1820165 1.0024012 -3.4368961 -455.72161 0 1219700 -455.72161 -455.72161 -0.94620385 -2.1299673 -0.016713066 -0.69193119 -455.72161 0 1219800 -455.72161 -455.72161 -0.025946378 0.14493628 -0.18625513 -0.036520279 -455.72161 0 1219900 -455.72161 -455.72161 -0.044273907 -0.00036319666 0.071575222 -0.20403375 -455.72161 0 1219975 -455.72161 -455.72161 -7.1352594e-05 -0.00033874845 -0.00026264837 0.00038733904 -455.72161 0 Loop time of 4.1006 on 1 procs for 427 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 = -455.721562253 -455.721607041 -455.721607041 Force two-norm initial, final = 0.127325 5.51853e-07 Force max component initial, final = 0.112259 3.17201e-07 Final line search alpha, max atom move = 1 3.17201e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1961 | 3.1961 | 3.1961 | 0.0 | 77.94 Neigh | 0.091556 | 0.091556 | 0.091556 | 0.0 | 2.23 Comm | 0.12145 | 0.12145 | 0.12145 | 0.0 | 2.96 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.041627 | 0.041627 | 0.041627 | 0.0 | 1.02 Other | | 0.6497 | | | 15.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219975 -455.73463 -455.73463 -117.84811 96.992229 -34.493651 -416.04291 -455.73463 0 1220000 -455.73481 -455.73481 -29.728886 -48.208436 24.412425 -65.390647 -455.73481 0 1220100 -455.73488 -455.73488 -0.46527941 -10.726488 15.765915 -6.4352653 -455.73488 0 1220200 -455.73489 -455.73489 4.1180915 7.7967041 0.36919612 4.1883742 -455.73489 0 1220300 -455.73489 -455.73489 -0.23610197 -0.26597129 -0.064961228 -0.3773734 -455.73489 0 1220400 -455.73489 -455.73489 0.0030200878 0.026107444 -0.0018832178 -0.015163963 -455.73489 0 1220500 -455.73489 -455.73489 0.0011329301 0.0015802816 0.0041669561 -0.0023484475 -455.73489 0 1220600 -455.73489 -455.73489 0.00056805036 0.00041478217 0.00090113188 0.00038823703 -455.73489 0 1220700 -455.73489 -455.73489 2.7731492e-08 -6.6452004e-07 8.2727112e-07 -7.9556606e-08 -455.73489 0 1220703 -455.73489 -455.73489 2.0765701e-07 -5.17673e-07 -8.9453512e-08 1.2300975e-06 -455.73489 0 Loop time of 7.22189 on 1 procs for 728 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 = -455.734625798 -455.734887348 -455.734887348 Force two-norm initial, final = 0.356442 3.53679e-09 Force max component initial, final = 0.340718 1.00742e-09 Final line search alpha, max atom move = 1 1.00742e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9997 | 5.9997 | 5.9997 | 0.0 | 83.08 Neigh | 0.36023 | 0.36023 | 0.36023 | 0.0 | 4.99 Comm | 0.20222 | 0.20222 | 0.20222 | 0.0 | 2.80 Output | 0.016649 | 0.016649 | 0.016649 | 0.0 | 0.23 Modify | 0.001399 | 0.001399 | 0.001399 | 0.0 | 0.02 Other | | 0.6417 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220703 -455.77449 -455.77449 -143.53818 216.07687 -43.504865 -603.18653 -455.77449 0 1220800 -455.77508 -455.77508 -10.777433 -13.44515 5.1516506 -24.038799 -455.77508 0 1220900 -455.77511 -455.77511 -1.1150085 -3.8328244 4.4703348 -3.9825359 -455.77511 0 1221000 -455.77511 -455.77511 6.114337 0.96829051 10.136132 7.2385883 -455.77511 0 1221100 -455.77511 -455.77511 0.042626068 0.26614236 0.20646245 -0.3447266 -455.77511 0 1221200 -455.77511 -455.77511 -7.6335023e-05 -0.00049496324 0.00042491234 -0.00015895416 -455.77511 0 1221222 -455.77511 -455.77511 -0.00028006427 0.00043984525 -0.002300414 0.0010203759 -455.77511 0 Loop time of 5.46824 on 1 procs for 519 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 = -455.77448893 -455.77511035 -455.77511035 Force two-norm initial, final = 0.540843 2.17049e-06 Force max component initial, final = 0.493943 1.88359e-06 Final line search alpha, max atom move = 1 1.88359e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2304 | 4.2304 | 4.2304 | 0.0 | 77.36 Neigh | 0.6156 | 0.6156 | 0.6156 | 0.0 | 11.26 Comm | 0.19431 | 0.19431 | 0.19431 | 0.0 | 3.55 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.02 Other | | 0.4267 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 112 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221222 -455.84101 -455.84101 -138.48144 366.34024 -90.887951 -690.89661 -455.84101 0 1221300 -455.84215 -455.84215 13.992837 4.5497732 -1.2304228 38.659161 -455.84215 0 1221400 -455.84218 -455.84218 2.7794629 7.3702286 2.405495 -1.4373349 -455.84218 0 1221500 -455.84218 -455.84218 -0.2653734 -0.63690804 1.7146559 -1.8738681 -455.84218 0 1221600 -455.84218 -455.84218 0.046416189 0.21405282 0.033952642 -0.1087569 -455.84218 0 1221700 -455.84218 -455.84218 0.01283911 -0.0010216835 0.012934713 0.026604302 -455.84218 0 1221800 -455.84218 -455.84218 0.0013482496 -0.0022043047 0.0037072342 0.0025418194 -455.84218 0 1221900 -455.84218 -455.84218 0.0030887285 0.003955553 0.0055333836 -0.00022275121 -455.84218 0 1222000 -455.84218 -455.84218 -2.6177197e-08 8.7233876e-07 1.407131e-06 -2.3580014e-06 -455.84218 0 1222088 -455.84218 -455.84218 -2.1231344e-09 -4.2662696e-09 3.0455201e-09 -5.1486536e-09 -455.84218 0 Loop time of 8.59493 on 1 procs for 866 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.84101013 -455.842179565 -455.842179565 Force two-norm initial, final = 0.670825 6.79788e-12 Force max component initial, final = 0.565703 4.21588e-12 Final line search alpha, max atom move = 1 4.21588e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8068 | 6.8068 | 6.8068 | 0.0 | 79.20 Neigh | 0.48368 | 0.48368 | 0.48368 | 0.0 | 5.63 Comm | 0.28408 | 0.28408 | 0.28408 | 0.0 | 3.31 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0017269 | 0.0017269 | 0.0017269 | 0.0 | 0.02 Other | | 1.018 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222088 -455.93031 -455.93031 -91.368988 614.53886 -66.497329 -822.14849 -455.93031 0 1222100 -455.93171 -455.93171 -58.424319 -56.456206 -106.2996 -12.517154 -455.93171 0 1222200 -455.932 -455.932 -1.6912833 -1.1456667 -3.1055719 -0.82261123 -455.932 0 1222300 -455.932 -455.932 -0.29869082 1.6369722 0.5186263 -3.051671 -455.932 0 1222400 -455.932 -455.932 -2.229079 -2.5293719 -1.4372608 -2.7206044 -455.932 0 1222500 -455.932 -455.932 0.46226192 -0.8470197 -0.93279514 3.1666006 -455.932 0 1222600 -455.932 -455.932 0.076012415 0.18015187 -0.37646491 0.42435028 -455.932 0 1222700 -455.932 -455.932 0.22916487 0.30135692 0.17613553 0.21000218 -455.932 0 1222772 -455.932 -455.932 0.0129105 0.010106795 0.02001816 0.0086065453 -455.932 0 Loop time of 6.78439 on 1 procs for 684 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.930305438 -455.932004073 -455.932004073 Force two-norm initial, final = 0.874547 3.50519e-05 Force max component initial, final = 0.673079 1.63883e-05 Final line search alpha, max atom move = 1 1.63883e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4833 | 5.4833 | 5.4833 | 0.0 | 80.82 Neigh | 0.41162 | 0.41162 | 0.41162 | 0.0 | 6.07 Comm | 0.26135 | 0.26135 | 0.26135 | 0.0 | 3.85 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.0013413 | 0.0013413 | 0.0013413 | 0.0 | 0.02 Other | | 0.6265 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25073 ave 25073 max 25073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25073 Ave neighs/atom = 216.147 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222772 -456.03693 -456.03693 -315.49203 455.65857 -235.31482 -1166.8198 -456.03693 0 1222800 -456.0395 -456.0395 3.9172934 -19.100601 112.40362 -81.551135 -456.0395 0 1222900 -456.03988 -456.03988 -24.429538 -44.823628 20.823244 -49.288232 -456.03988 0 1223000 -456.03989 -456.03989 0.70424327 1.0626092 0.73693883 0.31318176 -456.03989 0 1223100 -456.03989 -456.03989 -1.3483771 -0.50187675 -3.5414304 -0.0018241398 -456.03989 0 1223200 -456.03989 -456.03989 -0.0016160812 -0.00020508266 -0.0028111707 -0.0018319903 -456.03989 0 1223237 -456.03989 -456.03989 0.002141888 0.0031175797 0.0017294421 0.0015786423 -456.03989 0 Loop time of 4.78151 on 1 procs for 465 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 = -456.036933319 -456.039887582 -456.039887582 Force two-norm initial, final = 1.08511 3.28918e-06 Force max component initial, final = 0.955181 2.55115e-06 Final line search alpha, max atom move = 1 2.55115e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.827 | 3.827 | 3.827 | 0.0 | 80.04 Neigh | 0.36649 | 0.36649 | 0.36649 | 0.0 | 7.66 Comm | 0.12389 | 0.12389 | 0.12389 | 0.0 | 2.59 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.02 Other | | 0.4631 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223237 -456.15802 -456.15802 -375.55851 578.87551 -357.89991 -1347.6511 -456.15802 0 1223300 -456.16175 -456.16175 -16.832647 3.3295692 0.54519929 -54.372709 -456.16175 0 1223400 -456.16184 -456.16184 -8.8723221 -2.3067017 -3.8388872 -20.471377 -456.16184 0 1223500 -456.16185 -456.16185 -1.4074634 -1.8133335 -0.98260407 -1.4264525 -456.16185 0 1223600 -456.16185 -456.16185 -1.372214 -1.7668373 -9.357478 7.0076735 -456.16185 0 1223700 -456.16185 -456.16185 0.038788301 -0.045132648 0.24641999 -0.084922442 -456.16185 0 1223800 -456.16185 -456.16185 0.048880795 0.16494975 0.2064416 -0.22474896 -456.16185 0 1223900 -456.16185 -456.16185 0.0012641001 0.0046936308 -0.0055666642 0.0046653337 -456.16185 0 1224000 -456.16185 -456.16185 0.00010942727 -0.00070647533 0.00049415987 0.00054059726 -456.16185 0 1224100 -456.16185 -456.16185 4.6216447e-06 1.7705949e-05 -8.1456662e-06 4.3046513e-06 -456.16185 0 1224200 -456.16185 -456.16185 1.5351067e-09 -8.4351551e-08 2.4647052e-08 6.4309819e-08 -456.16185 0 1224230 -456.16185 -456.16185 -3.2712499e-08 1.8182369e-08 -7.0812258e-08 -4.5507607e-08 -456.16185 0 Loop time of 9.72247 on 1 procs for 993 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.158024173 -456.161850401 -456.161850401 Force two-norm initial, final = 1.27933 9.0074e-11 Force max component initial, final = 1.10298 5.79506e-11 Final line search alpha, max atom move = 1 5.79506e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4434 | 8.4434 | 8.4434 | 0.0 | 86.84 Neigh | 0.37702 | 0.37702 | 0.37702 | 0.0 | 3.88 Comm | 0.19599 | 0.19599 | 0.19599 | 0.0 | 2.02 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.022385 | 0.022385 | 0.022385 | 0.0 | 0.23 Other | | 0.6833 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224230 -456.28481 -456.28481 -321.35047 639.53438 -300.55234 -1303.0334 -456.28481 0 1224300 -456.28839 -456.28839 -34.319551 -44.522786 -61.865636 3.4297701 -456.28839 0 1224400 -456.28865 -456.28865 2.0247296 2.8804672 -2.3719897 5.5657115 -456.28865 0 1224500 -456.28865 -456.28865 -0.12567674 -0.91328455 2.6695485 -2.1332941 -456.28865 0 1224600 -456.28865 -456.28865 0.20134962 1.3446799 -0.50593125 -0.23469981 -456.28865 0 1224700 -456.28865 -456.28865 0.12113049 0.3176451 0.091523581 -0.045777202 -456.28865 0 1224800 -456.28865 -456.28865 0.0074033533 0.028479633 -0.0012466769 -0.0050228961 -456.28865 0 1224900 -456.28865 -456.28865 0.00010045171 0.0006832974 -0.00041069466 2.8752389e-05 -456.28865 0 1224967 -456.28865 -456.28865 6.7567858e-05 7.8080365e-05 5.608421e-05 6.8538999e-05 -456.28865 0 Loop time of 7.49508 on 1 procs for 737 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 = -456.284806898 -456.288653652 -456.288653652 Force two-norm initial, final = 1.25872 1.02488e-07 Force max component initial, final = 1.06621 6.38588e-08 Final line search alpha, max atom move = 1 6.38588e-08 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0097 | 6.0097 | 6.0097 | 0.0 | 80.18 Neigh | 0.4309 | 0.4309 | 0.4309 | 0.0 | 5.75 Comm | 0.38963 | 0.38963 | 0.38963 | 0.0 | 5.20 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0014718 | 0.0014718 | 0.0014718 | 0.0 | 0.02 Other | | 0.663 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224967 -456.40572 -456.40572 -274.81428 642.94951 -300.5354 -1166.857 -456.40572 0 1225000 -456.40884 -456.40884 -7.9736018 -193.40126 143.72635 25.754106 -456.40884 0 1225100 -456.40906 -456.40906 -2.8475538 -2.1194303 -2.2403787 -4.1828523 -456.40906 0 1225200 -456.40906 -456.40906 -0.088379277 1.0545255 -0.37328381 -0.94637951 -456.40906 0 1225300 -456.40906 -456.40906 0.25777487 0.23667577 0.8487394 -0.31209057 -456.40906 0 1225371 -456.40906 -456.40906 -0.010466612 -0.051038206 -0.034433054 0.054071425 -456.40906 0 Loop time of 4.2103 on 1 procs for 404 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 = -456.405720103 -456.409064744 -456.409064744 Force two-norm initial, final = 1.16173 8.58166e-05 Force max component initial, final = 0.95458 4.42403e-05 Final line search alpha, max atom move = 1 4.42403e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1194 | 3.1194 | 3.1194 | 0.0 | 74.09 Neigh | 0.33234 | 0.33234 | 0.33234 | 0.0 | 7.89 Comm | 0.18958 | 0.18958 | 0.18958 | 0.0 | 4.50 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.021216 | 0.021216 | 0.021216 | 0.0 | 0.50 Other | | 0.5476 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 76 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225371 -456.50982 -456.50982 -334.12134 567.48884 -315.90759 -1253.9453 -456.50982 0 1225400 -456.51253 -456.51253 -13.531429 -0.45732274 5.6860565 -45.823021 -456.51253 0 1225500 -456.51285 -456.51285 -2.5671321 -0.81288474 -0.65951719 -6.2289943 -456.51285 0 1225600 -456.51286 -456.51286 3.4115845 9.5106278 0.43447728 0.28964832 -456.51286 0 1225700 -456.51286 -456.51286 -0.082966692 -0.020834174 -0.10310198 -0.12496392 -456.51286 0 1225800 -456.51286 -456.51286 -0.011072272 -0.0090543328 -0.005540287 -0.018622197 -456.51286 0 1225900 -456.51286 -456.51286 -0.00011129963 -0.00010375164 -0.0001412139 -8.8933353e-05 -456.51286 0 1226000 -456.51286 -456.51286 -1.8706019e-07 -3.26935e-07 -6.8156494e-08 -1.6608907e-07 -456.51286 0 1226035 -456.51286 -456.51286 -1.0062056e-07 -1.0088055e-07 -9.2082306e-08 -1.0889882e-07 -456.51286 0 Loop time of 6.65555 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 = -456.509819724 -456.512856752 -456.512856752 Force two-norm initial, final = 1.18907 1.84652e-10 Force max component initial, final = 1.02564 8.90834e-11 Final line search alpha, max atom move = 1 8.90834e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3761 | 5.3761 | 5.3761 | 0.0 | 80.78 Neigh | 0.30791 | 0.30791 | 0.30791 | 0.0 | 4.63 Comm | 0.25219 | 0.25219 | 0.25219 | 0.0 | 3.79 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.021741 | 0.021741 | 0.021741 | 0.0 | 0.33 Other | | 0.6974 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226035 -456.58564 -456.58564 -211.14986 586.10547 -261.44062 -958.11443 -456.58564 0 1226100 -456.58736 -456.58736 -7.7311035 -7.7790373 -5.8215489 -9.5927244 -456.58736 0 1226200 -456.58743 -456.58743 3.2350328 -17.669407 4.6355483 22.738957 -456.58743 0 1226300 -456.58743 -456.58743 -2.75559 -1.5223019 -0.62204642 -6.1224217 -456.58743 0 1226400 -456.58743 -456.58743 0.098692553 0.070941183 0.1456413 0.079495177 -456.58743 0 1226500 -456.58743 -456.58743 0.00067327934 0.00057285772 0.00073182156 0.00071515874 -456.58743 0 1226600 -456.58743 -456.58743 3.062203e-08 -7.4392407e-08 3.0204654e-08 1.3605384e-07 -456.58743 0 1226700 -456.58743 -456.58743 -1.4107358e-07 -2.5655043e-07 -1.3642055e-07 -3.0249759e-08 -456.58743 0 1226800 -456.58743 -456.58743 -2.6726734e-09 -7.8009417e-09 6.9243386e-10 -9.095124e-10 -456.58743 0 1226801 -456.58743 -456.58743 1.2484241e-09 4.4351851e-10 2.0487071e-09 1.2530466e-09 -456.58743 0 Loop time of 7.55523 on 1 procs for 766 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 = -456.585639215 -456.587431789 -456.587431789 Force two-norm initial, final = 0.965264 2.70478e-12 Force max component initial, final = 0.783513 1.67538e-12 Final line search alpha, max atom move = 1 1.67538e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3029 | 6.3029 | 6.3029 | 0.0 | 83.42 Neigh | 0.32847 | 0.32847 | 0.32847 | 0.0 | 4.35 Comm | 0.36784 | 0.36784 | 0.36784 | 0.0 | 4.87 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.062783 | 0.062783 | 0.062783 | 0.0 | 0.83 Other | | 0.4929 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226801 -456.62314 -456.62314 22.514516 507.37629 -185.57075 -254.26199 -456.62314 0 1226900 -456.62345 -456.62345 -0.34611456 -5.9395512 5.4209448 -0.51973724 -456.62345 0 1227000 -456.62346 -456.62346 4.4274967 -2.0033685 7.3963206 7.8895381 -456.62346 0 1227100 -456.62346 -456.62346 1.1571713 -1.2857467 2.3082686 2.448992 -456.62346 0 1227200 -456.62346 -456.62346 0.026739375 0.37272654 -0.21751834 -0.074990082 -456.62346 0 1227300 -456.62346 -456.62346 0.002368277 0.00308494 0.0018963108 0.0021235802 -456.62346 0 1227383 -456.62346 -456.62346 -0.00016861371 0.0026625497 -0.0019254091 -0.0012429817 -456.62346 0 Loop time of 5.69493 on 1 procs for 582 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 = -456.623138154 -456.623458881 -456.623458881 Force two-norm initial, final = 0.497329 2.88114e-06 Force max component initial, final = 0.414861 2.17664e-06 Final line search alpha, max atom move = 1 2.17664e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.714 | 4.714 | 4.714 | 0.0 | 82.77 Neigh | 0.15862 | 0.15862 | 0.15862 | 0.0 | 2.79 Comm | 0.22963 | 0.22963 | 0.22963 | 0.0 | 4.03 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 0.02 Other | | 0.5914 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 44 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227383 -456.61401 -456.61401 83.104613 193.13396 -113.31806 169.49794 -456.61401 0 1227400 -456.61407 -456.61407 -3.8741433 33.044448 -45.990776 1.3238979 -456.61407 0 1227500 -456.61408 -456.61408 -0.049999921 0.13907456 -2.0721504 1.783076 -456.61408 0 1227600 -456.61408 -456.61408 -0.38421475 -0.47034882 -0.34728459 -0.33501085 -456.61408 0 1227700 -456.61408 -456.61408 0.17251215 0.22256994 0.18219647 0.11277005 -456.61408 0 1227800 -456.61408 -456.61408 -0.028281085 -0.031761153 -0.015999642 -0.037082459 -456.61408 0 1227900 -456.61408 -456.61408 -1.2132987e-05 -3.4094543e-05 -4.5180258e-05 4.2875838e-05 -456.61408 0 1227918 -456.61408 -456.61408 -1.6503069e-05 -5.8741507e-06 -1.9372184e-05 -2.4262873e-05 -456.61408 0 Loop time of 5.11117 on 1 procs for 535 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 = -456.614008086 -456.614076808 -456.614076808 Force two-norm initial, final = 0.233517 6.2172e-08 Force max component initial, final = 0.157919 1.98391e-08 Final line search alpha, max atom move = 1 1.98391e-08 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3765 | 4.3765 | 4.3765 | 0.0 | 85.63 Neigh | 0.11609 | 0.11609 | 0.11609 | 0.0 | 2.27 Comm | 0.20502 | 0.20502 | 0.20502 | 0.0 | 4.01 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.02 Other | | 0.4123 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227918 -456.55909 -456.55909 174.11398 -165.42321 -92.490156 780.2553 -456.55909 0 1228000 -456.56016 -456.56016 6.2009225 4.6245963 -0.17402886 14.1522 -456.56016 0 1228100 -456.56019 -456.56019 2.2349189 3.229848 -3.1068337 6.5817424 -456.56019 0 1228200 -456.56019 -456.56019 0.63970382 -0.33711177 -0.27505974 2.531283 -456.56019 0 1228300 -456.56019 -456.56019 0.17225321 -0.18508866 1.3567697 -0.65492136 -456.56019 0 1228400 -456.56019 -456.56019 0.19907849 0.081256955 0.18097286 0.33500567 -456.56019 0 1228500 -456.56019 -456.56019 0.0051061336 -0.01151924 0.038601493 -0.011763852 -456.56019 0 1228518 -456.56019 -456.56019 0.0026570355 -0.015390485 0.0048615376 0.018500054 -456.56019 0 Loop time of 5.82896 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 = -456.559089608 -456.560191989 -456.560191989 Force two-norm initial, final = 0.675707 2.6257e-05 Force max component initial, final = 0.638019 1.51262e-05 Final line search alpha, max atom move = 1 1.51262e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9278 | 4.9278 | 4.9278 | 0.0 | 84.54 Neigh | 0.2024 | 0.2024 | 0.2024 | 0.0 | 3.47 Comm | 0.25124 | 0.25124 | 0.25124 | 0.0 | 4.31 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0012159 | 0.0012159 | 0.0012159 | 0.0 | 0.02 Other | | 0.4461 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228518 -456.46451 -456.46451 223.75128 -405.55608 -100.43588 1177.2458 -456.46451 0 1228600 -456.46701 -456.46701 6.7250106 4.0874866 14.372297 1.7152486 -456.46701 0 1228700 -456.46703 -456.46703 -2.6690196 -0.77340538 -5.5009178 -1.7327355 -456.46703 0 1228800 -456.46703 -456.46703 -0.4318674 -0.29917285 -0.19965763 -0.79677171 -456.46703 0 1228900 -456.46703 -456.46703 -1.4446072 -1.4665839 -1.0724977 -1.7947399 -456.46703 0 1229000 -456.46703 -456.46703 0.0042948472 -0.020507472 -0.034847976 0.06823999 -456.46703 0 1229100 -456.46703 -456.46703 0.0013312559 0.0031399818 -0.00047823861 0.0013320244 -456.46703 0 1229200 -456.46703 -456.46703 5.1249981e-05 5.5745115e-05 5.3271279e-05 4.473355e-05 -456.46703 0 1229300 -456.46703 -456.46703 2.6133343e-09 1.5240415e-08 1.9157668e-08 -2.655808e-08 -456.46703 0 1229327 -456.46703 -456.46703 1.159583e-08 8.184767e-09 1.5753239e-08 1.0849485e-08 -456.46703 0 Loop time of 7.91839 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.464511151 -456.467031932 -456.467031932 Force two-norm initial, final = 1.05562 2.29632e-11 Force max component initial, final = 0.962755 1.28846e-11 Final line search alpha, max atom move = 1 1.28846e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4671 | 6.4671 | 6.4671 | 0.0 | 81.67 Neigh | 0.30298 | 0.30298 | 0.30298 | 0.0 | 3.83 Comm | 0.38973 | 0.38973 | 0.38973 | 0.0 | 4.92 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0016191 | 0.0016191 | 0.0016191 | 0.0 | 0.02 Other | | 0.7566 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229327 -456.33863 -456.33863 322.61469 -374.48118 -3.0713758 1345.3966 -456.33863 0 1229400 -456.34258 -456.34258 -59.884789 -8.7835907 -150.23954 -20.63124 -456.34258 0 1229500 -456.34266 -456.34266 5.9291516 3.4120094 6.5911041 7.7843413 -456.34266 0 1229600 -456.34266 -456.34266 0.35623406 0.32151653 1.5583917 -0.8112061 -456.34266 0 1229700 -456.34266 -456.34266 0.0057906571 -0.00063048116 -0.079272232 0.097274684 -456.34266 0 1229800 -456.34266 -456.34266 -0.0013469449 0.14735187 -0.0040444998 -0.14734821 -456.34266 0 1229900 -456.34266 -456.34266 -0.0034372324 -0.0029775283 -0.0019817135 -0.0053524555 -456.34266 0 1230000 -456.34266 -456.34266 -0.00098732232 -0.0015346224 -0.00075884321 -0.00066850131 -456.34266 0 1230100 -456.34266 -456.34266 6.4591988e-09 -1.7747735e-08 -1.3951785e-07 1.7664318e-07 -456.34266 0 1230103 -456.34266 -456.34266 -1.6299791e-07 -2.0000586e-07 -1.5474742e-07 -1.3424045e-07 -456.34266 0 Loop time of 7.52672 on 1 procs for 776 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 = -456.338633385 -456.342659946 -456.342659946 Force two-norm initial, final = 1.19736 2.58515e-10 Force max component initial, final = 1.10042 1.6365e-10 Final line search alpha, max atom move = 1 1.6365e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4356 | 6.4356 | 6.4356 | 0.0 | 85.50 Neigh | 0.19715 | 0.19715 | 0.19715 | 0.0 | 2.62 Comm | 0.37006 | 0.37006 | 0.37006 | 0.0 | 4.92 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.00 Modify | 0.0015271 | 0.0015271 | 0.0015271 | 0.0 | 0.02 Other | | 0.5221 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230103 -456.19216 -456.19216 370.43586 -508.67365 42.791066 1577.1902 -456.19216 0 1230200 -456.19814 -456.19814 -45.861373 -1.1025366 -82.410015 -54.071567 -456.19814 0 1230300 -456.19818 -456.19818 -6.0330961 -0.97639384 -10.218812 -6.9040824 -456.19818 0 1230400 -456.19818 -456.19818 -0.068485381 -0.10616435 0.15706019 -0.25635199 -456.19818 0 1230500 -456.19818 -456.19818 0.0023188289 0.0057173889 -0.0068333654 0.0080724631 -456.19818 0 1230600 -456.19818 -456.19818 -0.00073712487 -0.00022917225 -0.001371058 -0.00061114435 -456.19818 0 1230700 -456.19818 -456.19818 2.9252976e-08 1.0365175e-07 -2.3392193e-07 2.1802911e-07 -456.19818 0 1230800 -456.19818 -456.19818 1.9671505e-08 2.8996956e-09 1.0765223e-08 4.5349595e-08 -456.19818 0 1230859 -456.19818 -456.19818 -1.3751469e-08 -2.0937157e-08 -1.3117258e-08 -7.1999918e-09 -456.19818 0 Loop time of 7.45221 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 = -456.192163562 -456.198177918 -456.198177918 Force two-norm initial, final = 1.4193 2.30874e-11 Force max component initial, final = 1.29026 1.71383e-11 Final line search alpha, max atom move = 1 1.71383e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0886 | 6.0886 | 6.0886 | 0.0 | 81.70 Neigh | 0.3808 | 0.3808 | 0.3808 | 0.0 | 5.11 Comm | 0.37935 | 0.37935 | 0.37935 | 0.0 | 5.09 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.021969 | 0.021969 | 0.021969 | 0.0 | 0.29 Other | | 0.5812 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230859 -456.03872 -456.03872 361.57423 -612.21838 79.759513 1617.1815 -456.03872 0 1230900 -456.04423 -456.04423 62.185671 66.388972 80.444788 39.723252 -456.04423 0 1231000 -456.04447 -456.04447 3.463779 16.057515 12.432463 -18.098642 -456.04447 0 1231100 -456.04448 -456.04448 -0.67155609 0.063654391 -1.3574522 -0.72087048 -456.04448 0 1231200 -456.04448 -456.04448 0.028431173 -0.022639099 0.094621247 0.013311372 -456.04448 0 1231214 -456.04448 -456.04448 -0.018719876 -0.01949144 -0.023390751 -0.013277437 -456.04448 0 Loop time of 3.58687 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 = -456.038723346 -456.044476875 -456.044476875 Force two-norm initial, final = 1.48339 2.81352e-05 Force max component initial, final = 1.32342 1.91445e-05 Final line search alpha, max atom move = 1 1.91445e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0012 | 3.0012 | 3.0012 | 0.0 | 83.67 Neigh | 0.20219 | 0.20219 | 0.20219 | 0.0 | 5.64 Comm | 0.07956 | 0.07956 | 0.07956 | 0.0 | 2.22 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.02 Other | | 0.3031 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231214 -456.12549 -456.12549 -141.99695 86.96678 291.85765 -804.81527 -456.12549 0 1231300 -456.12691 -456.12691 -21.188311 0.50241177 -26.345746 -37.721598 -456.12691 0 1231400 -456.12694 -456.12694 -0.084291217 -0.045599598 -0.34271555 0.1354415 -456.12694 0 1231500 -456.12694 -456.12694 0.71293321 0.69699125 0.70470058 0.73710779 -456.12694 0 1231600 -456.12694 -456.12694 0.0016840231 0.0023456986 0.0016107839 0.0010955869 -456.12694 0 1231700 -456.12694 -456.12694 1.2411805e-05 1.2243563e-05 1.2437098e-05 1.2554755e-05 -456.12694 0 1231800 -456.12694 -456.12694 -6.1804734e-08 -1.2427358e-07 3.9249501e-08 -1.0039013e-07 -456.12694 0 1231878 -456.12694 -456.12694 4.8434152e-08 3.2041463e-08 2.5211341e-08 8.8049653e-08 -456.12694 0 Loop time of 6.64314 on 1 procs for 664 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 = -456.125485015 -456.126940158 -456.126940158 Force two-norm initial, final = 0.735942 8.06201e-11 Force max component initial, final = 0.658774 7.20797e-11 Final line search alpha, max atom move = 1 7.20797e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.308 | 5.308 | 5.308 | 0.0 | 79.90 Neigh | 0.43284 | 0.43284 | 0.43284 | 0.0 | 6.52 Comm | 0.25253 | 0.25253 | 0.25253 | 0.0 | 3.80 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.0012934 | 0.0012934 | 0.0012934 | 0.0 | 0.02 Other | | 0.6483 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231878 -455.97734 -455.97734 311.11902 -732.30962 145.23953 1520.4272 -455.97734 0 1231900 -455.98175 -455.98175 -54.256562 -36.365468 87.037361 -213.44158 -455.98175 0 1232000 -455.98237 -455.98237 1.8009729 4.2070056 2.9851783 -1.7892652 -455.98237 0 1232100 -455.98239 -455.98239 0.5242846 -3.2497254 0.99435269 3.8282265 -455.98239 0 1232200 -455.98239 -455.98239 -0.18572958 0.12861502 -0.48854226 -0.19726149 -455.98239 0 1232300 -455.98239 -455.98239 0.00055888325 0.0020637992 0.0014329472 -0.0018200966 -455.98239 0 1232381 -455.98239 -455.98239 -2.7163812e-07 -1.4207395e-06 1.3885233e-07 4.6697276e-07 -455.98239 0 Loop time of 5.20663 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 = -455.977340766 -455.982388854 -455.982388854 Force two-norm initial, final = 1.44593 6.83449e-09 Force max component initial, final = 1.24441 1.45391e-09 Final line search alpha, max atom move = 1 1.45391e-09 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.009 | 4.009 | 4.009 | 0.0 | 77.00 Neigh | 0.40024 | 0.40024 | 0.40024 | 0.0 | 7.69 Comm | 0.17136 | 0.17136 | 0.17136 | 0.0 | 3.29 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.041786 | 0.041786 | 0.041786 | 0.0 | 0.80 Other | | 0.5841 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232381 -455.83935 -455.83935 301.89286 -701.32301 145.31453 1461.6871 -455.83935 0 1232400 -455.84334 -455.84334 -12.510835 -9.3874718 5.9262096 -34.071242 -455.84334 0 1232500 -455.8439 -455.8439 -1.9836472 1.7812913 -3.1349524 -4.5972806 -455.8439 0 1232600 -455.8439 -455.8439 0.11799189 -0.43577728 0.58468051 0.20507244 -455.8439 0 1232700 -455.8439 -455.8439 -0.26207179 -0.28791906 -0.31249786 -0.18579846 -455.8439 0 1232800 -455.8439 -455.8439 0.0047929632 -0.031935162 0.046306912 7.1402175e-06 -455.8439 0 1232816 -455.8439 -455.8439 0.00077001056 -0.00023969014 -0.0011656263 0.0037153481 -455.8439 0 Loop time of 4.40408 on 1 procs for 435 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 = -455.839352718 -455.843901998 -455.843901998 Force two-norm initial, final = 1.38863 3.50829e-06 Force max component initial, final = 1.19658 3.04107e-06 Final line search alpha, max atom move = 1 3.04107e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6564 | 3.6564 | 3.6564 | 0.0 | 83.02 Neigh | 0.30663 | 0.30663 | 0.30663 | 0.0 | 6.96 Comm | 0.15759 | 0.15759 | 0.15759 | 0.0 | 3.58 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.02 Other | | 0.2824 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25010 ave 25010 max 25010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25010 Ave neighs/atom = 215.603 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232816 -455.71636 -455.71636 334.83517 -473.67824 137.29717 1340.8866 -455.71636 0 1232900 -455.72008 -455.72008 17.144513 25.749381 10.284545 15.399613 -455.72008 0 1233000 -455.72009 -455.72009 0.28305108 1.9741242 -1.3436935 0.21872256 -455.72009 0 1233100 -455.72009 -455.72009 0.90758164 0.75737091 1.9278711 0.037502888 -455.72009 0 1233200 -455.72009 -455.72009 0.0096147571 -0.19876954 0.20117682 0.026436992 -455.72009 0 1233300 -455.72009 -455.72009 0.00052430301 0.0038168566 -0.0028016567 0.00055770908 -455.72009 0 1233400 -455.72009 -455.72009 7.603495e-06 -1.6034488e-06 1.7675235e-05 6.7386982e-06 -455.72009 0 1233461 -455.72009 -455.72009 -2.157331e-06 -2.4039127e-06 -2.3175418e-06 -1.7505384e-06 -455.72009 0 Loop time of 6.26942 on 1 procs for 645 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 = -455.71635964 -455.720087461 -455.720087461 Force two-norm initial, final = 1.22247 3.11072e-09 Force max component initial, final = 1.09791 1.96906e-09 Final line search alpha, max atom move = 1 1.96906e-09 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1528 | 5.1528 | 5.1528 | 0.0 | 82.19 Neigh | 0.22022 | 0.22022 | 0.22022 | 0.0 | 3.51 Comm | 0.22079 | 0.22079 | 0.22079 | 0.0 | 3.52 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.017612 | 0.017612 | 0.017612 | 0.0 | 0.28 Other | | 0.6577 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233461 -455.61316 -455.61316 230.44015 -541.05416 117.95497 1114.4196 -455.61316 0 1233500 -455.61552 -455.61552 -93.626279 -81.287563 -6.1906768 -193.4006 -455.61552 0 1233600 -455.61571 -455.61571 -0.10179461 -1.1528859 7.670377 -6.8228749 -455.61571 0 1233700 -455.61571 -455.61571 -2.4132604 1.3100929 -2.8806602 -5.6692137 -455.61571 0 1233800 -455.61571 -455.61571 0.066125012 -1.1955514 0.24760847 1.1463179 -455.61571 0 1233900 -455.61571 -455.61571 -0.0020672947 -0.0075016161 0.0053323032 -0.0040325713 -455.61571 0 1234000 -455.61571 -455.61571 -7.50225e-05 -0.00010152802 -0.00012986023 6.3207495e-06 -455.61571 0 1234100 -455.61571 -455.61571 -2.8232259e-06 -2.1572525e-06 -3.7925578e-06 -2.5198674e-06 -455.61571 0 1234163 -455.61571 -455.61571 5.2674193e-07 2.2289619e-07 1.3256639e-06 3.1665679e-08 -455.61571 0 Loop time of 6.85721 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 = -455.613157492 -455.615712145 -455.615712145 Force two-norm initial, final = 1.0602 1.33689e-09 Force max component initial, final = 0.912684 1.08578e-09 Final line search alpha, max atom move = 1 1.08578e-09 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7323 | 5.7323 | 5.7323 | 0.0 | 83.60 Neigh | 0.25319 | 0.25319 | 0.25319 | 0.0 | 3.69 Comm | 0.25663 | 0.25663 | 0.25663 | 0.0 | 3.74 Output | 0.020676 | 0.020676 | 0.020676 | 0.0 | 0.30 Modify | 0.00139 | 0.00139 | 0.00139 | 0.0 | 0.02 Other | | 0.593 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234163 -455.5324 -455.5324 182.62669 -413.69526 95.689149 865.88619 -455.5324 0 1234200 -455.53382 -455.53382 6.0707585 -86.999872 71.255475 33.956672 -455.53382 0 1234300 -455.53392 -455.53392 0.88149469 1.7240482 0.28381309 0.63662278 -455.53392 0 1234400 -455.53392 -455.53392 1.0069182 2.031611 0.80329818 0.1858455 -455.53392 0 1234500 -455.53392 -455.53392 0.39899678 0.17914704 0.32965801 0.68818531 -455.53392 0 1234600 -455.53392 -455.53392 0.39111851 -0.61768852 0.11539729 1.6756468 -455.53392 0 1234700 -455.53392 -455.53392 0.13604285 0.064171066 0.13652923 0.20742825 -455.53392 0 1234800 -455.53392 -455.53392 0.00079886401 0.013514688 0.0044418703 -0.015559966 -455.53392 0 1234900 -455.53392 -455.53392 0.0006702124 0.0070228968 -0.0037520732 -0.0012601864 -455.53392 0 1235000 -455.53392 -455.53392 0.0003163082 0.00043874449 0.00034882027 0.00016135984 -455.53392 0 1235026 -455.53392 -455.53392 2.0518808e-06 6.635246e-06 -3.3355813e-06 2.8559777e-06 -455.53392 0 Loop time of 8.22387 on 1 procs for 863 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 = -455.532395625 -455.533919713 -455.533919713 Force two-norm initial, final = 0.821311 2.97392e-08 Force max component initial, final = 0.709256 6.46801e-09 Final line search alpha, max atom move = 1 6.46801e-09 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0857 | 7.0857 | 7.0857 | 0.0 | 86.16 Neigh | 0.12036 | 0.12036 | 0.12036 | 0.0 | 1.46 Comm | 0.25957 | 0.25957 | 0.25957 | 0.0 | 3.16 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.018006 | 0.018006 | 0.018006 | 0.0 | 0.22 Other | | 0.7399 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235026 -455.47705 -455.47705 190.40529 -193.4132 155.87311 608.75595 -455.47705 0 1235100 -455.47778 -455.47778 -5.1152437 6.3118628 -11.751277 -9.906317 -455.47778 0 1235200 -455.47779 -455.47779 -3.3073603 -1.2493914 -2.6245737 -6.0481159 -455.47779 0 1235300 -455.47779 -455.47779 -2.4654436 -1.2825376 -3.5968085 -2.5169847 -455.47779 0 1235400 -455.47779 -455.47779 0.37688979 0.20483462 0.56301622 0.36281854 -455.47779 0 1235500 -455.47779 -455.47779 0.0023445078 0.0031800972 -0.00685021 0.010703636 -455.47779 0 1235600 -455.47779 -455.47779 0.00061097582 0.0014777605 0.00045791464 -0.00010274764 -455.47779 0 1235700 -455.47779 -455.47779 6.9144272e-05 0.00011772376 2.7703599e-05 6.2005453e-05 -455.47779 0 1235800 -455.47779 -455.47779 -1.3397979e-07 1.3372723e-07 2.6023889e-07 -7.9590549e-07 -455.47779 0 1235900 -455.47779 -455.47779 -1.9073751e-08 6.6109621e-10 8.1463614e-09 -6.6028712e-08 -455.47779 0 1235946 -455.47779 -455.47779 -7.9644529e-09 -1.2976308e-08 -1.1462537e-09 -9.7707967e-09 -455.47779 0 Loop time of 8.82001 on 1 procs for 920 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.477047893 -455.477793698 -455.477793698 Force two-norm initial, final = 0.560869 1.37733e-11 Force max component initial, final = 0.498703 1.06324e-11 Final line search alpha, max atom move = 1 1.06324e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3297 | 7.3297 | 7.3297 | 0.0 | 83.10 Neigh | 0.15331 | 0.15331 | 0.15331 | 0.0 | 1.74 Comm | 0.36936 | 0.36936 | 0.36936 | 0.0 | 4.19 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.018187 | 0.018187 | 0.018187 | 0.0 | 0.21 Other | | 0.9491 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235946 -455.4492 -455.4492 35.06923 -135.07797 -38.143838 278.4295 -455.4492 0 1236000 -455.44936 -455.44936 10.899727 3.5600883 17.701275 11.437818 -455.44936 0 1236100 -455.44936 -455.44936 1.5655534 2.4342886 0.61815413 1.6442176 -455.44936 0 1236200 -455.44936 -455.44936 0.26176899 0.055951713 0.24893861 0.48041665 -455.44936 0 1236300 -455.44936 -455.44936 -0.13005314 -0.16152131 -0.06080152 -0.16783658 -455.44936 0 1236400 -455.44936 -455.44936 0.37281354 0.19362601 0.50763037 0.41718424 -455.44936 0 1236500 -455.44936 -455.44936 0.00023348595 -7.7172978e-05 0.00017278142 0.00060484939 -455.44936 0 1236600 -455.44936 -455.44936 2.120169e-05 3.7404143e-05 -2.0380239e-05 4.6581167e-05 -455.44936 0 1236638 -455.44936 -455.44936 1.4987555e-05 0.00011459604 5.9616979e-06 -7.5595073e-05 -455.44936 0 Loop time of 6.59219 on 1 procs for 692 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 = -455.449200668 -455.449364068 -455.449364068 Force two-norm initial, final = 0.265419 1.13532e-07 Force max component initial, final = 0.228123 9.38969e-08 Final line search alpha, max atom move = 1 9.38969e-08 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.749 | 5.749 | 5.749 | 0.0 | 87.21 Neigh | 0.098229 | 0.098229 | 0.098229 | 0.0 | 1.49 Comm | 0.19674 | 0.19674 | 0.19674 | 0.0 | 2.98 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0013885 | 0.0013885 | 0.0013885 | 0.0 | 0.02 Other | | 0.5466 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24989 ave 24989 max 24989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24989 Ave neighs/atom = 215.422 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236638 -455.44934 -455.44934 67.887811 90.501855 44.563607 68.597969 -455.44934 0 1236700 -455.44935 -455.44935 -0.3185159 0.64098955 -2.2241077 0.62757045 -455.44935 0 1236800 -455.44935 -455.44935 0.59742457 0.73795933 0.16173885 0.89257553 -455.44935 0 1236900 -455.44935 -455.44935 0.031359655 0.017221705 0.014014037 0.062843223 -455.44935 0 1237000 -455.44935 -455.44935 -0.00020174015 -0.00034870087 0.0002676816 -0.00052420119 -455.44935 0 1237100 -455.44935 -455.44935 1.3896339e-05 -9.9722461e-05 5.8600802e-05 8.2810677e-05 -455.44935 0 1237200 -455.44935 -455.44935 2.060307e-07 1.1111732e-07 1.0434727e-07 4.026275e-07 -455.44935 0 1237300 -455.44935 -455.44935 -2.6363349e-08 -2.9482233e-08 -4.1433267e-08 -8.1745461e-09 -455.44935 0 1237311 -455.44935 -455.44935 -2.0506125e-09 -2.1680891e-09 7.3103926e-10 -4.7147875e-09 -455.44935 0 Loop time of 6.30048 on 1 procs for 673 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 = -455.449340996 -455.449348725 -455.449348725 Force two-norm initial, final = 0.100981 6.52755e-12 Force max component initial, final = 0.0741523 3.86314e-12 Final line search alpha, max atom move = 1 3.86314e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3956 | 5.3956 | 5.3956 | 0.0 | 85.64 Neigh | 0.0033371 | 0.0033371 | 0.0033371 | 0.0 | 0.05 Comm | 0.22696 | 0.22696 | 0.22696 | 0.0 | 3.60 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.0012975 | 0.0012975 | 0.0012975 | 0.0 | 0.02 Other | | 0.673 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237311 -455.47793 -455.47793 -58.006197 204.07598 35.580964 -413.67553 -455.47793 0 1237400 -455.47829 -455.47829 -12.912454 -22.47017 -2.854417 -13.412776 -455.47829 0 1237500 -455.47831 -455.47831 0.67004072 1.4327886 -2.4955044 3.072838 -455.47831 0 1237600 -455.47831 -455.47831 -0.23214985 -1.0060953 0.38905117 -0.079405397 -455.47831 0 1237700 -455.47831 -455.47831 0.051895392 0.08999699 -0.09662718 0.16231636 -455.47831 0 1237800 -455.47831 -455.47831 0.00038670326 -0.0089321272 0.0078755973 0.0022166396 -455.47831 0 1237900 -455.47831 -455.47831 -0.00028402892 1.6291252e-05 0.00033051622 -0.0011988942 -455.47831 0 1238000 -455.47831 -455.47831 7.41221e-05 0.00025913307 -0.00020586438 0.00016909762 -455.47831 0 1238092 -455.47831 -455.47831 -2.9643082e-08 -1.1980528e-07 -9.2025581e-08 1.2290162e-07 -455.47831 0 Loop time of 7.61783 on 1 procs for 781 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.477932768 -455.478312757 -455.478312757 Force two-norm initial, final = 0.391987 1.63082e-10 Force max component initial, final = 0.338956 1.00708e-10 Final line search alpha, max atom move = 1 1.00708e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2019 | 6.2019 | 6.2019 | 0.0 | 81.41 Neigh | 0.26577 | 0.26577 | 0.26577 | 0.0 | 3.49 Comm | 0.29846 | 0.29846 | 0.29846 | 0.0 | 3.92 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.001549 | 0.001549 | 0.001549 | 0.0 | 0.02 Other | | 0.8499 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238092 -455.53575 -455.53575 -248.90274 167.0638 -116.92162 -796.8504 -455.53575 0 1238100 -455.53648 -455.53648 80.59162 387.42674 -24.88818 -120.7637 -455.53648 0 1238200 -455.53687 -455.53687 7.751525 43.127523 14.469508 -34.342456 -455.53687 0 1238300 -455.53688 -455.53688 0.02529802 0.28392868 -0.55166876 0.34363414 -455.53688 0 1238400 -455.53688 -455.53688 -1.7025477 -7.1359658 0.45049286 1.5778299 -455.53688 0 1238500 -455.53688 -455.53688 -0.14108096 -0.079772055 -0.20442766 -0.13904317 -455.53688 0 1238600 -455.53688 -455.53688 -0.014948113 -0.058761833 -0.036493615 0.050411109 -455.53688 0 1238700 -455.53688 -455.53688 0.00079312479 -0.0010308229 0.00055430761 0.0028558897 -455.53688 0 1238783 -455.53688 -455.53688 0.00061574062 0.00077525468 -0.000111698 0.0011836652 -455.53688 0 Loop time of 7.03626 on 1 procs for 691 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 = -455.535745782 -455.536884108 -455.536884108 Force two-norm initial, final = 0.695959 1.19038e-06 Force max component initial, final = 0.652891 9.69835e-07 Final line search alpha, max atom move = 1 9.69835e-07 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6323 | 5.6323 | 5.6323 | 0.0 | 80.05 Neigh | 0.55159 | 0.55159 | 0.55159 | 0.0 | 7.84 Comm | 0.17842 | 0.17842 | 0.17842 | 0.0 | 2.54 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0013461 | 0.0013461 | 0.0013461 | 0.0 | 0.02 Other | | 0.6724 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 108 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238783 -455.62029 -455.62029 -337.07558 324.57324 -98.812659 -1236.9873 -455.62029 0 1238800 -455.62218 -455.62218 -32.264551 58.948274 -66.165993 -89.575934 -455.62218 0 1238900 -455.62265 -455.62265 -0.94616601 22.891551 3.9898561 -29.719905 -455.62265 0 1239000 -455.62266 -455.62266 -2.7184561 3.0087173 -6.4201327 -4.7439528 -455.62266 0 1239100 -455.62267 -455.62267 -0.50266322 -0.42273632 0.020291245 -1.1055446 -455.62267 0 1239200 -455.62267 -455.62267 -0.049022227 -0.026048809 -0.001287141 -0.11973073 -455.62267 0 1239300 -455.62267 -455.62267 0.035574058 0.047250433 0.022556649 0.036915091 -455.62267 0 1239400 -455.62267 -455.62267 3.4179158e-05 1.6033059e-05 1.500436e-05 7.1500056e-05 -455.62267 0 1239500 -455.62267 -455.62267 8.7415874e-06 7.5319933e-06 1.0597306e-05 8.0954628e-06 -455.62267 0 1239600 -455.62267 -455.62267 -9.6099923e-08 -1.8013473e-07 -3.377936e-08 -7.4385678e-08 -455.62267 0 1239634 -455.62267 -455.62267 -1.4023852e-08 7.9138448e-09 1.8812432e-08 -6.8797832e-08 -455.62267 0 Loop time of 8.42444 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.620294419 -455.622668504 -455.622668504 Force two-norm initial, final = 1.07947 5.90784e-11 Force max component initial, final = 1.01334 5.63629e-11 Final line search alpha, max atom move = 1 5.63629e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7494 | 6.7494 | 6.7494 | 0.0 | 80.12 Neigh | 0.38657 | 0.38657 | 0.38657 | 0.0 | 4.59 Comm | 0.40146 | 0.40146 | 0.40146 | 0.0 | 4.77 Output | 0.020673 | 0.020673 | 0.020673 | 0.0 | 0.25 Modify | 0.022071 | 0.022071 | 0.022071 | 0.0 | 0.26 Other | | 0.8443 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239634 -455.72847 -455.72847 -226.2179 551.28026 -113.72753 -1116.2064 -455.72847 0 1239700 -455.73116 -455.73116 46.997288 16.92456 38.224517 85.842786 -455.73116 0 1239800 -455.73121 -455.73121 2.3941366 11.208311 -4.3888695 0.36296842 -455.73121 0 1239900 -455.73121 -455.73121 0.72648785 3.1268214 -0.016576169 -0.93078167 -455.73121 0 1240000 -455.73121 -455.73121 -0.011058594 0.015257085 0.011504985 -0.059937851 -455.73121 0 1240100 -455.73121 -455.73121 0.056582367 0.010813891 0.1005946 0.058338606 -455.73121 0 1240200 -455.73121 -455.73121 2.5148339e-06 -1.2813616e-05 -0.00010093017 0.00012128828 -455.73121 0 1240206 -455.73121 -455.73121 0.00024185905 0.00052114654 0.00047018196 -0.00026575133 -455.73121 0 Loop time of 5.79133 on 1 procs for 572 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 = -455.728474173 -455.731214785 -455.731214785 Force two-norm initial, final = 1.06539 6.43774e-07 Force max component initial, final = 0.914191 4.26678e-07 Final line search alpha, max atom move = 1 4.26678e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8918 | 4.8918 | 4.8918 | 0.0 | 84.47 Neigh | 0.33415 | 0.33415 | 0.33415 | 0.0 | 5.77 Comm | 0.096385 | 0.096385 | 0.096385 | 0.0 | 1.66 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 0.02 Other | | 0.4675 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240206 -455.85523 -455.85523 -390.39288 367.94013 -144.61903 -1394.4997 -455.85523 0 1240300 -455.85931 -455.85931 -41.653877 -22.734026 -78.580517 -23.647088 -455.85931 0 1240400 -455.85935 -455.85935 1.9922164 3.1093238 1.0810625 1.786263 -455.85935 0 1240500 -455.85935 -455.85935 -0.090671849 1.6746348 -1.3472678 -0.59938247 -455.85935 0 1240592 -455.85935 -455.85935 0.10770983 -0.065871384 0.22869279 0.16030808 -455.85935 0 Loop time of 4.12307 on 1 procs for 386 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 = -455.855233099 -455.859351403 -455.859351403 Force two-norm initial, final = 1.23876 0.000255722 Force max component initial, final = 1.14193 0.000187236 Final line search alpha, max atom move = 1 0.000187236 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.261 | 3.261 | 3.261 | 0.0 | 79.09 Neigh | 0.42769 | 0.42769 | 0.42769 | 0.0 | 10.37 Comm | 0.10405 | 0.10405 | 0.10405 | 0.0 | 2.52 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.02 Other | | 0.3294 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240592 -455.99697 -455.99697 -355.08518 577.9137 -149.98735 -1493.1819 -455.99697 0 1240600 -456.00019 -456.00019 -56.218694 -8.8590332 108.03056 -267.82761 -456.00019 0 1240700 -456.00175 -456.00175 -37.081007 -75.534688 17.862004 -53.570338 -456.00175 0 1240800 -456.00181 -456.00181 -4.4686172 -22.783459 18.697892 -9.3202848 -456.00181 0 1240900 -456.00181 -456.00181 -0.37713905 -0.63343664 -2.3111086 1.8131281 -456.00181 0 1241000 -456.00181 -456.00181 0.068008069 0.13319515 0.23609957 -0.16527051 -456.00181 0 1241025 -456.00181 -456.00181 -0.052635875 -0.11822704 0.019551851 -0.059232433 -456.00181 0 Loop time of 4.7011 on 1 procs for 433 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.996967907 -456.001812501 -456.001812501 Force two-norm initial, final = 1.37096 0.000123905 Force max component initial, final = 1.22241 9.67428e-05 Final line search alpha, max atom move = 1 9.67428e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3493 | 3.3493 | 3.3493 | 0.0 | 71.25 Neigh | 0.56316 | 0.56316 | 0.56316 | 0.0 | 11.98 Comm | 0.23466 | 0.23466 | 0.23466 | 0.0 | 4.99 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.02 Other | | 0.5529 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 112 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241025 -456.14496 -456.14496 -396.27874 583.91623 -229.5916 -1543.1608 -456.14496 0 1241100 -456.15007 -456.15007 7.8679054 -9.3683356 44.421838 -11.449786 -456.15007 0 1241200 -456.15027 -456.15027 -0.0023320847 1.8906466 10.64016 -12.537803 -456.15027 0 1241300 -456.15028 -456.15028 -3.5348381 -7.4508905 0.075258071 -3.2288819 -456.15028 0 1241400 -456.15028 -456.15028 -0.00029260765 -0.035191203 -0.064893651 0.099207031 -456.15028 0 1241451 -456.15028 -456.15028 -0.0014301745 -0.00050929313 -0.00055676417 -0.0032244663 -456.15028 0 Loop time of 4.5104 on 1 procs for 426 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 = -456.14496285 -456.150278425 -456.150278425 Force two-norm initial, final = 1.42055 5.62932e-06 Force max component initial, final = 1.26302 2.63943e-06 Final line search alpha, max atom move = 1 2.63943e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6123 | 3.6123 | 3.6123 | 0.0 | 80.09 Neigh | 0.45175 | 0.45175 | 0.45175 | 0.0 | 10.02 Comm | 0.18394 | 0.18394 | 0.18394 | 0.0 | 4.08 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.02 Other | | 0.2615 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 92 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241451 -456.29097 -456.29097 -326.69214 566.59413 -134.09293 -1412.5776 -456.29097 0 1241500 -456.29551 -456.29551 22.0374 48.840168 19.908195 -2.6361642 -456.29551 0 1241600 -456.29577 -456.29577 -3.1111248 -2.6066775 2.9833509 -9.7100477 -456.29577 0 1241700 -456.29578 -456.29578 1.3004824 2.8501101 1.1285406 -0.077203571 -456.29578 0 1241800 -456.29578 -456.29578 -2.0291799 -0.47599988 -4.2343679 -1.3771718 -456.29578 0 1241900 -456.29578 -456.29578 0.2679374 0.38287558 0.17969042 0.2412462 -456.29578 0 1242000 -456.29578 -456.29578 0.0063600228 -0.0220534 -0.054996573 0.096130041 -456.29578 0 1242100 -456.29578 -456.29578 -0.0022473516 0.00019617464 0.075499579 -0.082437808 -456.29578 0 1242200 -456.29578 -456.29578 -0.0029864826 -0.020178272 0.017611416 -0.0063925922 -456.29578 0 1242287 -456.29578 -456.29578 -2.5133994e-06 -2.4635265e-05 -1.8891468e-05 3.5986535e-05 -456.29578 0 Loop time of 8.31063 on 1 procs for 836 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.290965658 -456.295777175 -456.295777175 Force two-norm initial, final = 1.30756 5.34885e-08 Force max component initial, final = 1.15584 2.94496e-08 Final line search alpha, max atom move = 1 2.94496e-08 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2681 | 7.2681 | 7.2681 | 0.0 | 87.46 Neigh | 0.37364 | 0.37364 | 0.37364 | 0.0 | 4.50 Comm | 0.16782 | 0.16782 | 0.16782 | 0.0 | 2.02 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.00 Modify | 0.0016704 | 0.0016704 | 0.0016704 | 0.0 | 0.02 Other | | 0.499 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 77 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242287 -456.42229 -456.42229 -136.77523 606.08525 71.774485 -1088.1854 -456.42229 0 1242300 -456.42504 -456.42504 -125.46961 -10.192469 -185.49123 -180.72514 -456.42504 0 1242400 -456.42578 -456.42578 -27.864796 -6.4393525 -70.611667 -6.5433676 -456.42578 0 1242500 -456.42581 -456.42581 -1.7160703 -2.1436194 -4.7971068 1.7925152 -456.42581 0 1242600 -456.42581 -456.42581 0.2252466 -1.010257 0.83537491 0.85062185 -456.42581 0 1242700 -456.42581 -456.42581 0.1070544 0.10761414 0.11023462 0.10331445 -456.42581 0 1242800 -456.42581 -456.42581 -4.7996885e-06 8.7481101e-06 1.3589629e-05 -3.6736804e-05 -456.42581 0 1242891 -456.42581 -456.42581 6.7453397e-08 1.8395907e-06 -6.6433593e-07 -9.7289457e-07 -456.42581 0 Loop time of 6.22031 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 = -456.42229001 -456.425809604 -456.425809604 Force two-norm initial, final = 1.0726 2.17578e-09 Force max component initial, final = 0.89018 1.50428e-09 Final line search alpha, max atom move = 1 1.50428e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2112 | 5.2112 | 5.2112 | 0.0 | 83.78 Neigh | 0.43249 | 0.43249 | 0.43249 | 0.0 | 6.95 Comm | 0.19329 | 0.19329 | 0.19329 | 0.0 | 3.11 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.02 Other | | 0.3819 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242891 -456.52569 -456.52569 -110.70616 511.3291 44.063681 -887.51127 -456.52569 0 1242900 -456.52721 -456.52721 -295.72258 -65.653536 -487.83562 -333.67858 -456.52721 0 1243000 -456.52784 -456.52784 -10.987661 0.65882506 -24.125455 -9.4963537 -456.52784 0 1243100 -456.52784 -456.52784 -0.88865187 -2.1795334 -0.99276185 0.50633966 -456.52784 0 1243200 -456.52784 -456.52784 -0.57393508 -1.8233022 -0.63819976 0.73969674 -456.52784 0 1243300 -456.52785 -456.52785 -0.70390826 -1.2446889 -0.37685252 -0.49018337 -456.52785 0 1243400 -456.52785 -456.52785 0.00079324608 -0.0039083397 -0.002572032 0.0088601099 -456.52785 0 1243500 -456.52785 -456.52785 0.0001052895 -0.00047954436 -0.00025736921 0.0010527821 -456.52785 0 1243600 -456.52785 -456.52785 2.3638627e-06 -2.2539491e-05 -6.444904e-06 3.6075983e-05 -456.52785 0 1243669 -456.52785 -456.52785 1.4975111e-09 -9.8137823e-10 6.5292933e-09 -1.0553817e-09 -456.52785 0 Loop time of 7.60587 on 1 procs for 778 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 = -456.52569323 -456.527845056 -456.527845056 Force two-norm initial, final = 0.878553 1.79463e-11 Force max component initial, final = 0.725921 5.34032e-12 Final line search alpha, max atom move = 1 5.34032e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0771 | 6.0771 | 6.0771 | 0.0 | 79.90 Neigh | 0.3034 | 0.3034 | 0.3034 | 0.0 | 3.99 Comm | 0.36291 | 0.36291 | 0.36291 | 0.0 | 4.77 Output | 0.020692 | 0.020692 | 0.020692 | 0.0 | 0.27 Modify | 0.0015574 | 0.0015574 | 0.0015574 | 0.0 | 0.02 Other | | 0.8402 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243669 -456.59272 -456.59272 55.425797 416.76422 22.830064 -273.31689 -456.59272 0 1243700 -456.59343 -456.59343 -32.425555 -74.869102 21.26458 -43.672144 -456.59343 0 1243800 -456.5935 -456.5935 -1.870399 2.1561602 0.067379157 -7.8347364 -456.5935 0 1243900 -456.59351 -456.59351 0.053243359 0.39842699 0.43804425 -0.67674116 -456.59351 0 1244000 -456.59351 -456.59351 0.56482652 0.59340625 0.5869951 0.51407821 -456.59351 0 1244100 -456.59351 -456.59351 -0.36233441 -0.50093615 -0.022994552 -0.56307253 -456.59351 0 1244198 -456.59351 -456.59351 0.00028108963 -0.0011211398 -0.00093236578 0.0028967745 -456.59351 0 Loop time of 5.39585 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.592716961 -456.593505877 -456.593505877 Force two-norm initial, final = 0.439238 6.86039e-06 Force max component initial, final = 0.340857 2.36943e-06 Final line search alpha, max atom move = 1 2.36943e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4885 | 4.4885 | 4.4885 | 0.0 | 83.18 Neigh | 0.36282 | 0.36282 | 0.36282 | 0.0 | 6.72 Comm | 0.11101 | 0.11101 | 0.11101 | 0.0 | 2.06 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.02 Other | | 0.4322 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244198 -456.61548 -456.61548 -46.907259 117.7143 41.780006 -300.21608 -456.61548 0 1244200 -456.6155 -456.6155 -58.0997 -84.263424 -69.314243 -20.721435 -456.6155 0 1244300 -456.61572 -456.61572 2.2347205 -51.727177 22.311598 36.11974 -456.61572 0 1244400 -456.61576 -456.61576 -3.9843336 -7.4820591 3.0590321 -7.5299739 -456.61576 0 1244500 -456.61576 -456.61576 1.0073738 2.6480461 -0.88746589 1.2615412 -456.61576 0 1244600 -456.61576 -456.61576 1.4138943 2.4102639 -0.39428181 2.2257008 -456.61576 0 1244700 -456.61576 -456.61576 0.0049762321 -0.040500564 -0.024982696 0.080411957 -456.61576 0 1244761 -456.61576 -456.61576 -0.014645574 -0.046234244 -0.0037864154 0.0060839362 -456.61576 0 Loop time of 5.78785 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 = -456.615479486 -456.615757992 -456.615757992 Force two-norm initial, final = 0.273406 3.88409e-05 Force max component initial, final = 0.245542 3.78077e-05 Final line search alpha, max atom move = 1 3.78077e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6443 | 4.6443 | 4.6443 | 0.0 | 80.24 Neigh | 0.57921 | 0.57921 | 0.57921 | 0.0 | 10.01 Comm | 0.17478 | 0.17478 | 0.17478 | 0.0 | 3.02 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.02 Other | | 0.3882 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244761 -456.59148 -456.59148 79.448685 -241.99417 62.275143 418.06509 -456.59148 0 1244800 -456.59173 -456.59173 12.513078 21.89433 6.2312871 9.4136164 -456.59173 0 1244900 -456.59175 -456.59175 1.5866126 -1.9296692 0.16309086 6.5264162 -456.59175 0 1245000 -456.59176 -456.59176 -1.4624039 -2.9274012 4.8298113 -6.2896217 -456.59176 0 1245100 -456.59176 -456.59176 -0.77716083 -2.0864174 -0.61396446 0.36889935 -456.59176 0 1245200 -456.59176 -456.59176 0.064772593 0.1272285 0.0093499651 0.057739308 -456.59176 0 1245300 -456.59176 -456.59176 0.046677131 0.045993181 0.026701812 0.067336401 -456.59176 0 1245400 -456.59176 -456.59176 0.017412738 0.0044968813 0.026110191 0.021631142 -456.59176 0 1245500 -456.59176 -456.59176 -9.3536556e-05 0.0081297121 0.004381799 -0.012792121 -456.59176 0 1245600 -456.59176 -456.59176 2.119746e-06 1.2667812e-05 1.0268326e-05 -1.65769e-05 -456.59176 0 1245670 -456.59176 -456.59176 3.5044147e-07 2.3507444e-06 -1.5748696e-06 2.7544954e-07 -456.59176 0 Loop time of 8.72671 on 1 procs for 909 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.591480488 -456.591755373 -456.591755373 Force two-norm initial, final = 0.405264 2.33679e-09 Force max component initial, final = 0.341895 1.92275e-09 Final line search alpha, max atom move = 1 1.92275e-09 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5087 | 7.5087 | 7.5087 | 0.0 | 86.04 Neigh | 0.14585 | 0.14585 | 0.14585 | 0.0 | 1.67 Comm | 0.34813 | 0.34813 | 0.34813 | 0.0 | 3.99 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.00 Modify | 0.0017531 | 0.0017531 | 0.0017531 | 0.0 | 0.02 Other | | 0.7219 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245670 -456.52571 -456.52571 68.572636 -485.59451 68.030991 623.28143 -456.52571 0 1245700 -456.52677 -456.52677 -16.328614 -3.16199 -30.316567 -15.507284 -456.52677 0 1245800 -456.52703 -456.52703 10.065131 6.5998371 6.1539077 17.441648 -456.52703 0 1245900 -456.52704 -456.52704 -5.3186908 -8.5794491 -1.6894398 -5.6871836 -456.52704 0 1246000 -456.52704 -456.52704 0.0069929501 0.16041426 -0.032514271 -0.10692114 -456.52704 0 1246100 -456.52704 -456.52704 -0.19495198 0.0036858414 -0.29801533 -0.29052646 -456.52704 0 1246200 -456.52704 -456.52704 0.045801261 0.024707419 0.067944949 0.044751414 -456.52704 0 1246300 -456.52704 -456.52704 -0.12017357 -0.047405877 -0.23801408 -0.075100743 -456.52704 0 1246400 -456.52704 -456.52704 -0.0062451315 -0.01113709 -0.0035786915 -0.004019613 -456.52704 0 1246500 -456.52704 -456.52704 6.9345679e-05 -6.963567e-07 0.00054874584 -0.00034001245 -456.52704 0 1246600 -456.52704 -456.52704 -4.2669787e-07 -3.3657549e-07 -6.4167735e-07 -3.0184078e-07 -456.52704 0 1246700 -456.52704 -456.52704 -1.7085468e-08 -1.673315e-08 -8.2232148e-09 -2.6300038e-08 -456.52704 0 1246778 -456.52704 -456.52704 2.8965176e-09 4.185033e-09 5.2725107e-09 -7.6799097e-10 -456.52704 0 Loop time of 10.9048 on 1 procs for 1108 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 = -456.525708767 -456.527039668 -456.527039668 Force two-norm initial, final = 0.67335 7.00887e-12 Force max component initial, final = 0.509746 4.31242e-12 Final line search alpha, max atom move = 1 4.31242e-12 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0413 | 9.0413 | 9.0413 | 0.0 | 82.91 Neigh | 0.48281 | 0.48281 | 0.48281 | 0.0 | 4.43 Comm | 0.32922 | 0.32922 | 0.32922 | 0.0 | 3.02 Output | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.00 Modify | 0.0021853 | 0.0021853 | 0.0021853 | 0.0 | 0.02 Other | | 1.049 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 91 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246778 -456.42833 -456.42833 261.0882 -465.86878 196.17904 1052.9543 -456.42833 0 1246800 -456.43061 -456.43061 46.794293 13.268153 94.63261 32.482116 -456.43061 0 1246900 -456.43083 -456.43083 5.8455176 1.5067554 6.6619148 9.3678826 -456.43083 0 1247000 -456.43084 -456.43084 -1.6448149 -1.0199126 -2.1237927 -1.7907394 -456.43084 0 1247100 -456.43084 -456.43084 -0.44705893 -1.5291853 -0.11243614 0.30044464 -456.43084 0 1247200 -456.43084 -456.43084 0.075696519 -0.22481746 0.12966977 0.32223725 -456.43084 0 1247300 -456.43084 -456.43084 0.00011004517 0.00023340912 0.00020703703 -0.00011031063 -456.43084 0 1247400 -456.43084 -456.43084 4.2163047e-06 4.2185289e-06 4.7783655e-06 3.6520198e-06 -456.43084 0 1247492 -456.43084 -456.43084 7.1047909e-09 1.837579e-08 -1.0835776e-09 4.0221602e-09 -456.43084 0 Loop time of 6.98847 on 1 procs for 714 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 = -456.428330662 -456.430836692 -456.430836692 Force two-norm initial, final = 0.995129 8.11945e-11 Force max component initial, final = 0.86128 1.92943e-11 Final line search alpha, max atom move = 1 1.92943e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0551 | 6.0551 | 6.0551 | 0.0 | 86.64 Neigh | 0.19825 | 0.19825 | 0.19825 | 0.0 | 2.84 Comm | 0.21631 | 0.21631 | 0.21631 | 0.0 | 3.10 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0014508 | 0.0014508 | 0.0014508 | 0.0 | 0.02 Other | | 0.5171 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247492 -456.30854 -456.30854 279.86004 -614.13572 229.58497 1224.1309 -456.30854 0 1247500 -456.31128 -456.31128 93.779567 -33.668206 21.367016 293.63989 -456.31128 0 1247600 -456.31205 -456.31205 0.33229658 -1.8088733 -2.1721025 4.9778656 -456.31205 0 1247700 -456.31206 -456.31206 3.2675114 2.075855 3.518508 4.2081713 -456.31206 0 1247800 -456.31206 -456.31206 -0.025440704 0.096980759 -0.071128832 -0.10217404 -456.31206 0 1247900 -456.31206 -456.31206 -0.032242685 -0.025064477 -0.032921558 -0.03874202 -456.31206 0 1248000 -456.31206 -456.31206 -0.00026650482 -0.00028926371 -0.00024896956 -0.00026128119 -456.31206 0 1248028 -456.31206 -456.31206 -8.8882946e-06 -0.00015483754 0.00012466462 3.5080335e-06 -456.31206 0 Loop time of 5.35219 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 = -456.308535924 -456.312063783 -456.312063783 Force two-norm initial, final = 1.18559 1.63355e-07 Force max component initial, final = 1.00145 1.26727e-07 Final line search alpha, max atom move = 1 1.26727e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4105 | 4.4105 | 4.4105 | 0.0 | 82.41 Neigh | 0.38626 | 0.38626 | 0.38626 | 0.0 | 7.22 Comm | 0.14244 | 0.14244 | 0.14244 | 0.0 | 2.66 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.02 Other | | 0.4117 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248028 -456.17788 -456.17788 306.99749 -674.20802 239.21211 1355.9884 -456.17788 0 1248100 -456.18201 -456.18201 14.773503 -36.344453 30.116651 50.548313 -456.18201 0 1248200 -456.18206 -456.18206 5.3215416 8.0923317 8.930912 -1.058619 -456.18206 0 1248300 -456.18206 -456.18206 0.39096573 0.65888231 0.37408781 0.13992707 -456.18206 0 1248400 -456.18206 -456.18206 0.42895403 -0.33847116 0.91317766 0.71215559 -456.18206 0 1248500 -456.18206 -456.18206 -0.16962483 -0.26447961 -0.080015477 -0.1643794 -456.18206 0 1248600 -456.18206 -456.18206 -0.056115059 -0.074357677 -0.038405394 -0.055582107 -456.18206 0 1248664 -456.18206 -456.18206 0.0037169481 -0.0019525579 0.012774935 0.0003284672 -456.18206 0 Loop time of 6.29446 on 1 procs for 636 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 = -456.177876904 -456.182055883 -456.182055883 Force two-norm initial, final = 1.30813 1.78452e-05 Force max component initial, final = 1.10952 1.04536e-05 Final line search alpha, max atom move = 1 1.04536e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0618 | 5.0618 | 5.0618 | 0.0 | 80.42 Neigh | 0.26389 | 0.26389 | 0.26389 | 0.0 | 4.19 Comm | 0.31935 | 0.31935 | 0.31935 | 0.0 | 5.07 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0012598 | 0.0012598 | 0.0012598 | 0.0 | 0.02 Other | | 0.6479 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248664 -456.0461 -456.0461 283.24886 -746.88117 226.6423 1369.9855 -456.0461 0 1248700 -456.05002 -456.05002 -10.210776 -11.18627 43.200357 -62.646415 -456.05002 0 1248800 -456.05025 -456.05025 -10.004264 -13.978081 -4.3158453 -11.718867 -456.05025 0 1248900 -456.05026 -456.05026 0.65892851 -2.6318761 3.6321014 0.97656021 -456.05026 0 1249000 -456.05026 -456.05026 0.54965709 -0.41121842 2.3510029 -0.29081325 -456.05026 0 1249100 -456.05026 -456.05026 0.0035390468 0.019883572 0.038248326 -0.047514757 -456.05026 0 1249168 -456.05026 -456.05026 0.00045217546 -0.00078189182 0.0015201413 0.00061827685 -456.05026 0 Loop time of 5.13788 on 1 procs for 504 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 = -456.046098377 -456.050258129 -456.050258129 Force two-norm initial, final = 1.34255 1.50107e-06 Force max component initial, final = 1.12119 1.24415e-06 Final line search alpha, max atom move = 1 1.24415e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0635 | 4.0635 | 4.0635 | 0.0 | 79.09 Neigh | 0.27855 | 0.27855 | 0.27855 | 0.0 | 5.42 Comm | 0.23142 | 0.23142 | 0.23142 | 0.0 | 4.50 Output | 0.020608 | 0.020608 | 0.020608 | 0.0 | 0.40 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.02 Other | | 0.5427 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249168 -455.92199 -455.92199 302.60211 -612.65753 210.94381 1309.52 -455.92199 0 1249200 -455.92545 -455.92545 10.812353 -11.618154 21.903944 22.15127 -455.92545 0 1249300 -455.92567 -455.92567 1.07885 8.690529 2.0322909 -7.4862699 -455.92567 0 1249400 -455.92568 -455.92568 0.17083899 -2.4027271 0.45268347 2.4625606 -455.92568 0 1249500 -455.92568 -455.92568 0.79007186 1.4176071 0.1165749 0.83603363 -455.92568 0 1249600 -455.92568 -455.92568 -0.01832821 0.048886487 -0.02072852 -0.083142598 -455.92568 0 1249700 -455.92568 -455.92568 0.00044108237 0.00075664246 0.0011121918 -0.0005455871 -455.92568 0 1249800 -455.92568 -455.92568 2.0248377e-05 0.00031682423 -4.4393013e-05 -0.00021168609 -455.92568 0 1249900 -455.92568 -455.92568 2.5151517e-06 8.8701626e-06 3.2629406e-06 -4.5876482e-06 -455.92568 0 1250000 -455.92568 -455.92568 6.5398464e-08 6.7718024e-08 7.5013957e-08 5.3463411e-08 -455.92568 0 1250033 -455.92568 -455.92568 1.1095672e-09 -4.8095671e-09 -7.9294111e-09 1.606768e-08 -455.92568 0 Loop time of 8.46953 on 1 procs for 865 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.921986114 -455.925677651 -455.925677651 Force two-norm initial, final = 1.24627 1.77931e-11 Force max component initial, final = 1.0719 1.31507e-11 Final line search alpha, max atom move = 1 1.31507e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1986 | 7.1986 | 7.1986 | 0.0 | 84.99 Neigh | 0.33911 | 0.33911 | 0.33911 | 0.0 | 4.00 Comm | 0.2254 | 0.2254 | 0.2254 | 0.0 | 2.66 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.022127 | 0.022127 | 0.022127 | 0.0 | 0.26 Other | | 0.6839 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250033 -455.81361 -455.81361 270.37603 -533.031 184.81843 1159.3407 -455.81361 0 1250100 -455.81639 -455.81639 12.252172 -41.789996 24.428106 54.118406 -455.81639 0 1250200 -455.81646 -455.81646 -0.42118773 -2.199648 -2.3206917 3.2567765 -455.81646 0 1250300 -455.81646 -455.81646 0.19217749 -0.36940921 -0.24032875 1.1862704 -455.81646 0 1250400 -455.81646 -455.81646 -0.61857124 -0.81213893 -0.4991501 -0.54442469 -455.81646 0 1250500 -455.81646 -455.81646 0.001830758 0.0062705302 -0.0065541722 0.0057759161 -455.81646 0 1250535 -455.81646 -455.81646 0.0016303198 -0.004269878 -0.0069557486 0.016116586 -455.81646 0 Loop time of 5.16823 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 = -455.813613921 -455.816457168 -455.816457168 Force two-norm initial, final = 1.09947 1.5044e-05 Force max component initial, final = 0.949162 1.31936e-05 Final line search alpha, max atom move = 1 1.31936e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0752 | 4.0752 | 4.0752 | 0.0 | 78.85 Neigh | 0.38652 | 0.38652 | 0.38652 | 0.0 | 7.48 Comm | 0.23242 | 0.23242 | 0.23242 | 0.0 | 4.50 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.02 Other | | 0.4729 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250535 -455.72475 -455.72475 166.72559 -510.6055 79.853054 930.92922 -455.72475 0 1250600 -455.72651 -455.72651 12.860749 15.119861 34.999919 -11.537534 -455.72651 0 1250700 -455.72657 -455.72657 -0.97039032 -3.5514237 2.0255258 -1.3852731 -455.72657 0 1250800 -455.72657 -455.72657 -0.25192632 1.294755 -0.17432345 -1.8762105 -455.72657 0 1250900 -455.72657 -455.72657 -0.24438693 -0.45167784 -0.036044578 -0.24543837 -455.72657 0 1250969 -455.72657 -455.72657 0.0020039285 0.0032156288 0.0058855116 -0.0030893549 -455.72657 0 Loop time of 4.45221 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 = -455.724751168 -455.726565724 -455.726565724 Force two-norm initial, final = 0.905549 2.53467e-05 Force max component initial, final = 0.762297 6.05021e-06 Final line search alpha, max atom move = 1 6.05021e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.662 | 3.662 | 3.662 | 0.0 | 82.25 Neigh | 0.34391 | 0.34391 | 0.34391 | 0.0 | 7.72 Comm | 0.088728 | 0.088728 | 0.088728 | 0.0 | 1.99 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.021301 | 0.021301 | 0.021301 | 0.0 | 0.48 Other | | 0.3361 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250969 -455.6589 -455.6589 117.21965 -369.23669 37.928732 682.96692 -455.6589 0 1251000 -455.6598 -455.6598 -4.5120103 7.8165792 -16.768294 -4.5843161 -455.6598 0 1251100 -455.65986 -455.65986 1.6907655 1.3863794 1.4598966 2.2260204 -455.65986 0 1251200 -455.65986 -455.65986 -1.4564326 -2.8118479 -1.7567352 0.19928527 -455.65986 0 1251300 -455.65986 -455.65986 0.47631123 0.4125938 0.6748559 0.34148398 -455.65986 0 1251400 -455.65986 -455.65986 0.0073433732 0.017366854 0.033662805 -0.028999539 -455.65986 0 1251494 -455.65986 -455.65986 0.0011709613 0.0017197215 0.0010737551 0.00071940743 -455.65986 0 Loop time of 5.06433 on 1 procs for 525 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 = -455.658897944 -455.659857481 -455.659857481 Force two-norm initial, final = 0.660748 2.1693e-06 Force max component initial, final = 0.559319 1.40865e-06 Final line search alpha, max atom move = 1 1.40865e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3288 | 4.3288 | 4.3288 | 0.0 | 85.48 Neigh | 0.12714 | 0.12714 | 0.12714 | 0.0 | 2.51 Comm | 0.20908 | 0.20908 | 0.20908 | 0.0 | 4.13 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.021393 | 0.021393 | 0.021393 | 0.0 | 0.42 Other | | 0.3777 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251494 -455.6181 -455.6181 126.37388 -161.90745 109.89041 431.13867 -455.6181 0 1251500 -455.61834 -455.61834 19.49359 27.151736 11.044037 20.284997 -455.61834 0 1251600 -455.61847 -455.61847 -0.070547494 -3.8599014 1.54748 2.100779 -455.61847 0 1251700 -455.61847 -455.61847 0.72120765 1.1533961 -0.11414754 1.1243744 -455.61847 0 1251800 -455.61847 -455.61847 -0.35774523 -0.25030915 -0.30317287 -0.51975366 -455.61847 0 1251888 -455.61847 -455.61847 0.0030793824 -0.07096027 0.070965657 0.0092327593 -455.61847 0 Loop time of 3.83658 on 1 procs for 394 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.618096846 -455.618473665 -455.618473665 Force two-norm initial, final = 0.403079 8.64781e-05 Force max component initial, final = 0.353114 5.81262e-05 Final line search alpha, max atom move = 1 5.81262e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2601 | 3.2601 | 3.2601 | 0.0 | 84.97 Neigh | 0.10496 | 0.10496 | 0.10496 | 0.0 | 2.74 Comm | 0.17781 | 0.17781 | 0.17781 | 0.0 | 4.63 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.00 Modify | 0.021203 | 0.021203 | 0.021203 | 0.0 | 0.55 Other | | 0.2723 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251888 -455.60429 -455.60429 67.435062 -5.677702 64.18764 143.79525 -455.60429 0 1251900 -455.60433 -455.60433 -14.710562 10.906186 -77.155224 22.117352 -455.60433 0 1252000 -455.60434 -455.60434 0.16981899 0.18077478 0.14823255 0.18044964 -455.60434 0 1252100 -455.60434 -455.60434 0.38844455 0.95015646 -0.378086 0.59326317 -455.60434 0 1252200 -455.60434 -455.60434 0.25652354 0.094947749 1.0121895 -0.3375666 -455.60434 0 1252300 -455.60434 -455.60434 -0.0026026779 -0.0068031119 -0.0070863596 0.0060814379 -455.60434 0 1252400 -455.60434 -455.60434 3.0315968e-05 3.2084776e-05 -8.3446265e-06 6.7207755e-05 -455.60434 0 1252500 -455.60434 -455.60434 2.400467e-07 2.626353e-07 8.7944834e-07 -4.2194354e-07 -455.60434 0 1252523 -455.60434 -455.60434 -1.3037354e-06 -1.1748942e-06 -1.2053731e-06 -1.5309389e-06 -455.60434 0 Loop time of 6.03461 on 1 procs for 635 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 = -455.604288284 -455.604340806 -455.604340806 Force two-norm initial, final = 0.135137 1.88117e-09 Force max component initial, final = 0.117782 1.254e-09 Final line search alpha, max atom move = 1 1.254e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1877 | 5.1877 | 5.1877 | 0.0 | 85.97 Neigh | 0.093541 | 0.093541 | 0.093541 | 0.0 | 1.55 Comm | 0.1486 | 0.1486 | 0.1486 | 0.0 | 2.46 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.021663 | 0.021663 | 0.021663 | 0.0 | 0.36 Other | | 0.5828 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252523 -455.61749 -455.61749 -148.8584 20.863451 -109.61141 -357.82726 -455.61749 0 1252600 -455.61772 -455.61772 -8.5454309 13.192601 -9.0942178 -29.734676 -455.61772 0 1252700 -455.61774 -455.61774 -4.4138135 -3.5869456 -1.4356943 -8.2188005 -455.61774 0 1252800 -455.61775 -455.61775 -3.9713507 -1.4321281 -6.9482035 -3.5337203 -455.61775 0 1252900 -455.61775 -455.61775 0.19079014 0.97596562 -0.26072587 -0.14286931 -455.61775 0 1253000 -455.61775 -455.61775 -0.78955568 -1.0162813 -1.147891 -0.20449474 -455.61775 0 1253100 -455.61775 -455.61775 0.061858935 -0.29241869 0.42330889 0.054686606 -455.61775 0 1253200 -455.61775 -455.61775 0.053998347 0.18929864 0.137773 -0.16507659 -455.61775 0 1253300 -455.61775 -455.61775 0.11611833 0.035731997 0.16955716 0.14306585 -455.61775 0 1253400 -455.61775 -455.61775 0.00012360836 0.0010921225 -0.0010475766 0.00032627928 -455.61775 0 1253500 -455.61775 -455.61775 2.174011e-05 1.3391371e-05 3.5409178e-05 1.6419781e-05 -455.61775 0 1253600 -455.61775 -455.61775 -1.0572429e-07 -1.7180702e-07 -1.4060423e-07 -4.7616206e-09 -455.61775 0 1253700 -455.61775 -455.61775 -1.1073701e-08 -1.2637735e-09 -1.1994454e-08 -1.9962877e-08 -455.61775 0 1253762 -455.61775 -455.61775 -9.5610044e-09 -1.203075e-08 -4.3541075e-09 -1.2298156e-08 -455.61775 0 Loop time of 12.2811 on 1 procs for 1239 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.61749016 -455.617751593 -455.617751593 Force two-norm initial, final = 0.314636 1.50135e-11 Force max component initial, final = 0.293107 1.00737e-11 Final line search alpha, max atom move = 1 1.00737e-11 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6582 | 9.6582 | 9.6582 | 0.0 | 78.64 Neigh | 0.55758 | 0.55758 | 0.55758 | 0.0 | 4.54 Comm | 0.64091 | 0.64091 | 0.64091 | 0.0 | 5.22 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.0024252 | 0.0024252 | 0.0024252 | 0.0 | 0.02 Other | | 1.422 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 126 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253762 -455.65954 -455.65954 -86.177266 218.24992 -27.672398 -449.10932 -455.65954 0 1253800 -455.65997 -455.65997 -25.885999 -3.2716034 -62.665919 -11.720475 -455.65997 0 1253900 -455.66004 -455.66004 -0.93974449 -1.5938751 1.7717391 -2.9970975 -455.66004 0 1254000 -455.66004 -455.66004 1.5309233 -0.52146124 0.63250169 4.4817293 -455.66004 0 1254100 -455.66004 -455.66004 -0.11629269 -0.83403165 -0.34766123 0.83281479 -455.66004 0 1254200 -455.66004 -455.66004 -0.017532854 -0.20409111 -0.16532816 0.31682071 -455.66004 0 1254300 -455.66004 -455.66004 0.0075418366 0.032959052 -0.082024262 0.07169072 -455.66004 0 1254400 -455.66004 -455.66004 0.00014033302 0.00018170442 6.6463372e-05 0.00017283126 -455.66004 0 1254500 -455.66004 -455.66004 -3.8691032e-09 3.8227758e-08 1.2178126e-08 -6.2013194e-08 -455.66004 0 1254537 -455.66004 -455.66004 -1.8597784e-08 -1.2256716e-08 -2.6481888e-08 -1.7054749e-08 -455.66004 0 Loop time of 7.6295 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 = -455.659535989 -455.660043801 -455.660043801 Force two-norm initial, final = 0.428 3.4473e-11 Force max component initial, final = 0.367838 2.16878e-11 Final line search alpha, max atom move = 1 2.16878e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4285 | 6.4285 | 6.4285 | 0.0 | 84.26 Neigh | 0.28843 | 0.28843 | 0.28843 | 0.0 | 3.78 Comm | 0.20826 | 0.20826 | 0.20826 | 0.0 | 2.73 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.0015171 | 0.0015171 | 0.0015171 | 0.0 | 0.02 Other | | 0.7025 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254537 -455.7292 -455.7292 -115.69561 377.94127 69.465778 -794.49387 -455.7292 0 1254600 -455.73034 -455.73034 -40.81757 26.693208 -95.208788 -53.937129 -455.73034 0 1254700 -455.7304 -455.7304 -10.225656 -2.468528 -12.360522 -15.84792 -455.7304 0 1254800 -455.7304 -455.7304 1.2950725 2.8845701 2.0780121 -1.0773648 -455.7304 0 1254900 -455.7304 -455.7304 -0.08775518 -0.23518129 -0.80506427 0.77698002 -455.7304 0 1255000 -455.7304 -455.7304 -0.12861922 -0.076564788 -0.19410333 -0.11518955 -455.7304 0 1255032 -455.7304 -455.7304 -0.016814552 -0.0101772 -0.045620673 0.0053542158 -455.7304 0 Loop time of 5.13001 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 = -455.729197735 -455.730404521 -455.730404521 Force two-norm initial, final = 0.746839 3.87796e-05 Force max component initial, final = 0.650654 3.73577e-05 Final line search alpha, max atom move = 1 3.73577e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3242 | 4.3242 | 4.3242 | 0.0 | 84.29 Neigh | 0.42333 | 0.42333 | 0.42333 | 0.0 | 8.25 Comm | 0.1138 | 0.1138 | 0.1138 | 0.0 | 2.22 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.02 Other | | 0.2675 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255032 -455.82261 -455.82261 -196.83338 518.9353 -150.53284 -958.9026 -455.82261 0 1255100 -455.8246 -455.8246 -12.029461 -12.62495 -13.950967 -9.5124661 -455.8246 0 1255200 -455.82466 -455.82466 0.48947655 1.28333 2.7421943 -2.5570946 -455.82466 0 1255300 -455.82466 -455.82466 0.1512312 0.29035424 0.77488429 -0.61154492 -455.82466 0 1255400 -455.82466 -455.82466 -0.12145318 0.04032146 -0.24365175 -0.16102924 -455.82466 0 1255500 -455.82466 -455.82466 -0.046816397 -0.081354416 -0.06730248 0.008207705 -455.82466 0 1255512 -455.82466 -455.82466 -0.014523721 -0.034733866 -0.01372267 0.0048853711 -455.82466 0 Loop time of 4.91417 on 1 procs for 480 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.82260863 -455.824658352 -455.824658352 Force two-norm initial, final = 0.936521 4.19672e-05 Force max component initial, final = 0.785226 2.84339e-05 Final line search alpha, max atom move = 1 2.84339e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7054 | 3.7054 | 3.7054 | 0.0 | 75.40 Neigh | 0.26278 | 0.26278 | 0.26278 | 0.0 | 5.35 Comm | 0.31628 | 0.31628 | 0.31628 | 0.0 | 6.44 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.02 Other | | 0.6286 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255512 -455.9343 -455.9343 -263.41921 535.33445 -178.89101 -1146.7011 -455.9343 0 1255600 -455.93722 -455.93722 -57.177548 -69.177766 -43.601403 -58.753477 -455.93722 0 1255700 -455.93729 -455.93729 3.3175797 4.6667619 0.82845309 4.457524 -455.93729 0 1255800 -455.93729 -455.93729 0.65227128 -4.3088345 2.932637 3.3330113 -455.93729 0 1255900 -455.93729 -455.93729 -0.052562199 -0.22024249 -0.30881099 0.37136688 -455.93729 0 1256000 -455.93729 -455.93729 -0.11424104 0.063106482 0.019677604 -0.4255072 -455.93729 0 1256100 -455.93729 -455.93729 -0.10640488 -0.065207218 -0.057111476 -0.19689594 -455.93729 0 1256200 -455.93729 -455.93729 0.0020717453 -0.0068213241 -0.0061836736 0.019220234 -455.93729 0 1256300 -455.93729 -455.93729 -1.2392e-06 -1.3838512e-06 -1.3736882e-06 -9.6006068e-07 -455.93729 0 1256384 -455.93729 -455.93729 3.3074343e-09 -9.8123971e-09 -1.5960366e-08 3.5695066e-08 -455.93729 0 Loop time of 8.72106 on 1 procs for 872 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 = -455.934295134 -455.937294942 -455.937294942 Force two-norm initial, final = 1.09042 3.71304e-11 Force max component initial, final = 0.938877 2.9228e-11 Final line search alpha, max atom move = 1 2.9228e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0599 | 7.0599 | 7.0599 | 0.0 | 80.95 Neigh | 0.53027 | 0.53027 | 0.53027 | 0.0 | 6.08 Comm | 0.44076 | 0.44076 | 0.44076 | 0.0 | 5.05 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.0017085 | 0.0017085 | 0.0017085 | 0.0 | 0.02 Other | | 0.688 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256384 -456.06113 -456.06113 -388.11598 559.5427 -302.54568 -1421.345 -456.06113 0 1256400 -456.06456 -456.06456 -196.99496 25.360095 -73.905746 -542.43924 -456.06456 0 1256500 -456.06536 -456.06536 -5.9594579 1.2780045 -11.559367 -7.5970113 -456.06536 0 1256600 -456.06538 -456.06538 2.9321441 -6.9541113 -6.2278219 21.978365 -456.06538 0 1256700 -456.06538 -456.06538 -0.28284463 -0.19941256 -0.79709001 0.14796869 -456.06538 0 1256800 -456.06538 -456.06538 -0.061834499 -0.049127101 -0.24581615 0.10943976 -456.06538 0 1256900 -456.06538 -456.06538 -0.056752256 0.0039209485 -0.071650683 -0.10252703 -456.06538 0 1257000 -456.06538 -456.06538 -0.0016548179 -0.0019545969 -0.011143315 0.0081334578 -456.06538 0 1257100 -456.06538 -456.06538 0.0002308359 0.00022731629 0.00023234148 0.00023284992 -456.06538 0 1257200 -456.06538 -456.06538 1.160358e-08 5.7419749e-09 4.6002656e-08 -1.6933889e-08 -456.06538 0 1257263 -456.06538 -456.06538 7.722787e-09 2.3076474e-08 -5.2240392e-10 6.1429104e-10 -456.06538 0 Loop time of 8.75489 on 1 procs for 879 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 = -456.061127809 -456.065381598 -456.065381598 Force two-norm initial, final = 1.32195 2.40535e-11 Force max component initial, final = 1.16351 1.88813e-11 Final line search alpha, max atom move = 1 1.88813e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8306 | 6.8306 | 6.8306 | 0.0 | 78.02 Neigh | 0.46779 | 0.46779 | 0.46779 | 0.0 | 5.34 Comm | 0.48595 | 0.48595 | 0.48595 | 0.0 | 5.55 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.0017262 | 0.0017262 | 0.0017262 | 0.0 | 0.02 Other | | 0.9685 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257263 -456.19637 -456.19637 -402.08801 592.51388 -320.98932 -1477.7886 -456.19637 0 1257300 -456.20074 -456.20074 45.758369 71.872042 157.55021 -92.147142 -456.20074 0 1257400 -456.20104 -456.20104 14.014079 11.164529 15.702884 15.174822 -456.20104 0 1257500 -456.20104 -456.20104 0.77795684 -0.56579366 2.9297217 -0.03005748 -456.20104 0 1257600 -456.20104 -456.20104 -0.4737761 0.1968415 -1.9609501 0.34278028 -456.20104 0 1257700 -456.20104 -456.20104 -0.013147811 -0.027110914 -0.140335 0.12800248 -456.20104 0 1257800 -456.20104 -456.20104 0.00014519217 0.00014720112 0.0001165527 0.00017182268 -456.20104 0 1257884 -456.20104 -456.20104 1.9022922e-05 4.6283564e-05 -1.7416491e-05 2.8201692e-05 -456.20104 0 Loop time of 6.26942 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 = -456.196365073 -456.201043605 -456.201043605 Force two-norm initial, final = 1.37876 4.68254e-08 Force max component initial, final = 1.20941 3.78584e-08 Final line search alpha, max atom move = 1 3.78584e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1792 | 5.1792 | 5.1792 | 0.0 | 82.61 Neigh | 0.46106 | 0.46106 | 0.46106 | 0.0 | 7.35 Comm | 0.21765 | 0.21765 | 0.21765 | 0.0 | 3.47 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.00 Modify | 0.0012634 | 0.0012634 | 0.0012634 | 0.0 | 0.02 Other | | 0.41 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257884 -456.32969 -456.32969 -300.35049 621.87503 -233.07174 -1289.8548 -456.32969 0 1257900 -456.33293 -456.33293 -325.89768 -202.51674 -225.06942 -550.10689 -456.33293 0 1258000 -456.3337 -456.3337 8.0289342 14.358302 41.774341 -32.04584 -456.3337 0 1258100 -456.33371 -456.33371 0.88785809 0.70530389 0.56371153 1.3945589 -456.33371 0 1258200 -456.33371 -456.33371 -0.097173688 0.25958271 -0.061760445 -0.48934333 -456.33371 0 1258300 -456.33371 -456.33371 -0.06601519 -0.047227386 -0.02079768 -0.1300205 -456.33371 0 1258400 -456.33371 -456.33371 -0.0028839633 -0.0041664799 -0.0091398 0.00465439 -456.33371 0 1258500 -456.33371 -456.33371 -8.8452411e-05 -0.00028044551 5.434111e-05 -3.9252836e-05 -456.33371 0 1258600 -456.33371 -456.33371 2.5029487e-07 8.5546684e-07 -4.5909318e-07 3.5451096e-07 -456.33371 0 1258700 -456.33371 -456.33371 1.4838116e-08 1.4152726e-09 1.5426453e-08 2.7672623e-08 -456.33371 0 1258800 -456.33371 -456.33371 2.7315829e-09 9.8072694e-09 -3.261427e-09 1.6489064e-09 -456.33371 0 1258806 -456.33371 -456.33371 -1.2637729e-09 1.2271164e-10 -2.0972697e-09 -1.8167606e-09 -456.33371 0 Loop time of 9.11054 on 1 procs for 922 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 = -456.329688586 -456.333712125 -456.333712125 Force two-norm initial, final = 1.2375 2.96907e-12 Force max component initial, final = 1.05533 1.71578e-12 Final line search alpha, max atom move = 1 1.71578e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8188 | 7.8188 | 7.8188 | 0.0 | 85.82 Neigh | 0.29135 | 0.29135 | 0.29135 | 0.0 | 3.20 Comm | 0.28619 | 0.28619 | 0.28619 | 0.0 | 3.14 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.0018322 | 0.0018322 | 0.0018322 | 0.0 | 0.02 Other | | 0.712 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258806 -456.44894 -456.44894 -238.75081 627.16595 -212.76315 -1130.6552 -456.44894 0 1258900 -456.45208 -456.45208 -0.89541917 -3.7369981 8.786679 -7.7359385 -456.45208 0 1259000 -456.45212 -456.45212 1.0466661 2.5340684 -0.18431181 0.79024176 -456.45212 0 1259100 -456.45212 -456.45212 -0.29742157 0.36020516 -1.5482311 0.29576127 -456.45212 0 1259200 -456.45212 -456.45212 -0.0036274759 -0.042065228 0.27431128 -0.24312848 -456.45212 0 1259300 -456.45212 -456.45212 0.18761482 -0.41576157 -0.076829392 1.0554354 -456.45212 0 1259400 -456.45212 -456.45212 -0.0068721431 -0.083633309 0.00065916241 0.062357717 -456.45212 0 1259482 -456.45212 -456.45212 -2.9166239e-05 -3.1962355e-05 -3.5745265e-05 -1.9791097e-05 -456.45212 0 Loop time of 6.81129 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 = -456.448936737 -456.452118512 -456.452118512 Force two-norm initial, final = 1.11591 4.57045e-08 Force max component initial, final = 0.924875 2.92389e-08 Final line search alpha, max atom move = 1 2.92389e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7197 | 5.7197 | 5.7197 | 0.0 | 83.97 Neigh | 0.38617 | 0.38617 | 0.38617 | 0.0 | 5.67 Comm | 0.12299 | 0.12299 | 0.12299 | 0.0 | 1.81 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0013633 | 0.0013633 | 0.0013633 | 0.0 | 0.02 Other | | 0.5808 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259482 -456.54139 -456.54139 -245.25491 572.08519 -184.44496 -1123.405 -456.54139 0 1259500 -456.54327 -456.54327 -3.3512873 28.955473 47.180107 -86.189441 -456.54327 0 1259600 -456.54378 -456.54378 9.8419558 10.08788 5.3361588 14.101829 -456.54378 0 1259700 -456.54379 -456.54379 1.2593624 0.77510967 1.5655341 1.4374434 -456.54379 0 1259800 -456.54379 -456.54379 -0.3342602 -0.0039453661 -0.78455898 -0.21427626 -456.54379 0 1259900 -456.54379 -456.54379 -0.0064527669 -0.028132229 -0.091722529 0.10049646 -456.54379 0 1260000 -456.54379 -456.54379 -8.0769332e-05 2.3446925e-05 -0.00022700762 -3.8747296e-05 -456.54379 0 1260100 -456.54379 -456.54379 -2.5654261e-06 -3.6431319e-06 -1.352674e-06 -2.7004723e-06 -456.54379 0 1260106 -456.54379 -456.54379 -8.4504673e-07 -6.6473286e-06 3.0121525e-06 1.1000358e-06 -456.54379 0 Loop time of 6.20667 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 = -456.541385234 -456.543786028 -456.543786028 Force two-norm initial, final = 1.07137 6.10238e-09 Force max component initial, final = 0.918802 5.43439e-09 Final line search alpha, max atom move = 1 5.43439e-09 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9522 | 4.9522 | 4.9522 | 0.0 | 79.79 Neigh | 0.32122 | 0.32122 | 0.32122 | 0.0 | 5.18 Comm | 0.24928 | 0.24928 | 0.24928 | 0.0 | 4.02 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 0.02 Other | | 0.6825 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260106 -456.59884 -456.59884 -48.897619 522.82755 -44.652616 -624.8678 -456.59884 0 1260200 -456.59981 -456.59981 6.022561 7.5798421 8.3081063 2.1797347 -456.59981 0 1260300 -456.59984 -456.59984 9.4659591 -3.8474445 -6.2848975 38.530219 -456.59984 0 1260400 -456.59985 -456.59985 3.0405023 0.31410503 5.2601609 3.5472408 -456.59985 0 1260500 -456.59985 -456.59985 0.93539106 -0.75664279 -1.2520571 4.8148731 -456.59985 0 1260600 -456.59985 -456.59985 0.31254095 0.072931279 0.95788501 -0.093193441 -456.59985 0 1260700 -456.59985 -456.59985 0.19147865 0.13382636 0.44509241 -0.0044828117 -456.59985 0 1260800 -456.59985 -456.59985 0.47559308 0.83459769 0.26151699 0.33066456 -456.59985 0 1260900 -456.59985 -456.59985 0.0076886813 0.0073635269 0.0044481367 0.01125438 -456.59985 0 1261000 -456.59985 -456.59985 1.9389014e-05 -6.4139734e-06 4.8879809e-05 1.5701205e-05 -456.59985 0 1261100 -456.59985 -456.59985 4.9853997e-07 5.6764076e-07 -9.9852121e-08 1.0278313e-06 -456.59985 0 1261200 -456.59985 -456.59985 -3.7715221e-07 -7.9223497e-07 -2.047646e-07 -1.3445706e-07 -456.59985 0 1261300 -456.59985 -456.59985 -1.2232152e-10 1.2836918e-08 -2.3753065e-09 -1.0828576e-08 -456.59985 0 1261370 -456.59985 -456.59985 -1.1613233e-09 3.6595265e-10 -2.2985791e-09 -1.5513434e-09 -456.59985 0 Loop time of 12.7702 on 1 procs for 1264 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 = -456.598837164 -456.599846536 -456.599846536 Force two-norm initial, final = 0.684222 3.08833e-12 Force max component initial, final = 0.510985 1.87972e-12 Final line search alpha, max atom move = 1 1.87972e-12 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.762 | 10.762 | 10.762 | 0.0 | 84.28 Neigh | 0.44991 | 0.44991 | 0.44991 | 0.0 | 3.52 Comm | 0.27842 | 0.27842 | 0.27842 | 0.0 | 2.18 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.00 Modify | 0.0025518 | 0.0025518 | 0.0025518 | 0.0 | 0.02 Other | | 1.277 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 111 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261370 -456.61215 -456.61215 101.1088 256.0195 6.8878061 40.419102 -456.61215 0 1261400 -456.61223 -456.61223 -10.713472 -14.418742 17.267132 -34.988806 -456.61223 0 1261500 -456.61226 -456.61226 -4.9736058 1.7854357 -7.916543 -8.7897102 -456.61226 0 1261600 -456.61227 -456.61227 4.3474585 5.8880047 3.2108568 3.9435139 -456.61227 0 1261700 -456.61227 -456.61227 -0.59903948 0.077329068 -1.3437587 -0.53068881 -456.61227 0 1261800 -456.61227 -456.61227 0.014085998 -0.0016171042 0.081293076 -0.037417979 -456.61227 0 1261836 -456.61227 -456.61227 0.0085778718 -0.14985239 0.086579858 0.08900615 -456.61227 0 Loop time of 4.69925 on 1 procs for 466 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 = -456.612153721 -456.612265608 -456.612265608 Force two-norm initial, final = 0.214974 0.000159489 Force max component initial, final = 0.209352 0.000122541 Final line search alpha, max atom move = 1 0.000122541 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6526 | 3.6526 | 3.6526 | 0.0 | 77.73 Neigh | 0.1966 | 0.1966 | 0.1966 | 0.0 | 4.18 Comm | 0.19515 | 0.19515 | 0.19515 | 0.0 | 4.15 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.02 Other | | 0.6538 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261836 -456.57965 -456.57965 1.0890489 -158.40571 -81.19618 242.86903 -456.57965 0 1261900 -456.57986 -456.57986 -6.4046111 -1.0415691 -6.8458367 -11.326428 -456.57986 0 1262000 -456.57986 -456.57986 -0.44439131 -0.31318804 1.6046147 -2.6246006 -456.57986 0 1262100 -456.57987 -456.57987 0.83802763 -0.36500639 2.0269362 0.85215312 -456.57987 0 1262200 -456.57987 -456.57987 -0.0051943698 -0.098424638 -0.062868046 0.14570958 -456.57987 0 1262279 -456.57987 -456.57987 0.014644656 -0.00017585542 -0.068149002 0.11225883 -456.57987 0 Loop time of 4.24349 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 = -456.579648814 -456.579865306 -456.579865306 Force two-norm initial, final = 0.262326 0.000111872 Force max component initial, final = 0.19862 9.18e-05 Final line search alpha, max atom move = 1 9.18e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4864 | 3.4864 | 3.4864 | 0.0 | 82.16 Neigh | 0.11274 | 0.11274 | 0.11274 | 0.0 | 2.66 Comm | 0.2203 | 0.2203 | 0.2203 | 0.0 | 5.19 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.02 Other | | 0.423 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262279 -456.50354 -456.50354 121.56988 -476.95381 -64.739023 906.40247 -456.50354 0 1262300 -456.50488 -456.50488 165.20118 -0.2691042 413.2776 82.595039 -456.50488 0 1262400 -456.50507 -456.50507 -6.4198277 -12.744405 -5.994813 -0.52026474 -456.50507 0 1262500 -456.50507 -456.50507 -1.4546823 -0.5529219 -0.79099467 -3.0201304 -456.50507 0 1262600 -456.50507 -456.50507 -0.34530195 -0.68872614 -0.6557694 0.30858968 -456.50507 0 1262700 -456.50507 -456.50507 -0.087796149 -2.9614373 2.0093989 0.68864997 -456.50507 0 1262800 -456.50507 -456.50507 0.00025249943 -0.0060963363 -0.00083485593 0.0076886905 -456.50507 0 1262863 -456.50507 -456.50507 0.0040315503 0.012144692 0.0083566163 -0.0084066576 -456.50507 0 Loop time of 5.84681 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 = -456.503537568 -456.505072061 -456.505072061 Force two-norm initial, final = 0.864695 1.39826e-05 Force max component initial, final = 0.741266 9.93484e-06 Final line search alpha, max atom move = 1 9.93484e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9482 | 4.9482 | 4.9482 | 0.0 | 84.63 Neigh | 0.38068 | 0.38068 | 0.38068 | 0.0 | 6.51 Comm | 0.14924 | 0.14924 | 0.14924 | 0.0 | 2.55 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 0.02 Other | | 0.3672 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262863 -456.39425 -456.39425 285.73156 -384.50689 70.759692 1170.9419 -456.39425 0 1262900 -456.39713 -456.39713 69.869789 39.411679 120.64903 49.548657 -456.39713 0 1263000 -456.39737 -456.39737 -5.5385401 3.2581185 -7.9461451 -11.927594 -456.39737 0 1263100 -456.39741 -456.39741 6.1721517 9.1098185 25.489825 -16.083188 -456.39741 0 1263200 -456.39741 -456.39741 1.2103289 -0.079563195 1.1792391 2.5313109 -456.39741 0 1263300 -456.39741 -456.39741 0.76263893 0.65538253 1.6560421 -0.023507831 -456.39741 0 1263400 -456.39741 -456.39741 -0.083508417 -0.089315077 -0.1076551 -0.053555075 -456.39741 0 1263462 -456.39741 -456.39741 0.0048242648 0.0099318964 0.0082938365 -0.0037529386 -456.39741 0 Loop time of 6.27093 on 1 procs for 599 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 = -456.394252548 -456.397414131 -456.397414131 Force two-norm initial, final = 1.05682 1.23157e-05 Force max component initial, final = 0.957682 8.12653e-06 Final line search alpha, max atom move = 1 8.12653e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.995 | 4.995 | 4.995 | 0.0 | 79.65 Neigh | 0.69375 | 0.69375 | 0.69375 | 0.0 | 11.06 Comm | 0.15853 | 0.15853 | 0.15853 | 0.0 | 2.53 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.00 Modify | 0.0011873 | 0.0011873 | 0.0011873 | 0.0 | 0.02 Other | | 0.4222 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 123 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263462 -456.26211 -456.26211 338.25098 -518.52498 111.22515 1422.0528 -456.26211 0 1263500 -456.26651 -456.26651 79.464735 126.94632 52.526121 58.921768 -456.26651 0 1263600 -456.26688 -456.26688 3.1143083 -1.9175026 6.9230071 4.3374205 -456.26688 0 1263700 -456.2669 -456.2669 0.72544179 0.42714931 -0.45037127 2.1995473 -456.2669 0 1263800 -456.2669 -456.2669 -0.41695614 0.76575921 0.30757317 -2.3242008 -456.2669 0 1263900 -456.2669 -456.2669 -0.40993187 -0.3233418 -0.60658321 -0.29987059 -456.2669 0 1264000 -456.2669 -456.2669 -0.11830439 -0.11210901 -0.21270273 -0.030101433 -456.2669 0 1264091 -456.2669 -456.2669 -0.00040220521 -0.0069403979 -0.0072032239 0.012937006 -456.2669 0 Loop time of 6.34375 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 = -456.262105903 -456.266899004 -456.266899004 Force two-norm initial, final = 1.29764 1.64611e-05 Force max component initial, final = 1.16332 1.05816e-05 Final line search alpha, max atom move = 1 1.05816e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1921 | 5.1921 | 5.1921 | 0.0 | 81.85 Neigh | 0.38679 | 0.38679 | 0.38679 | 0.0 | 6.10 Comm | 0.24279 | 0.24279 | 0.24279 | 0.0 | 3.83 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.021609 | 0.021609 | 0.021609 | 0.0 | 0.34 Other | | 0.5003 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264091 -456.11891 -456.11891 336.38986 -628.04956 142.32036 1494.8988 -456.11891 0 1264100 -456.12284 -456.12284 -57.698645 157.54246 -100.27268 -230.36572 -456.12284 0 1264200 -456.12394 -456.12394 -11.770657 -3.1241868 -17.513446 -14.674339 -456.12394 0 1264300 -456.12395 -456.12395 -2.4644001 -7.1812996 0.47667962 -0.68858017 -456.12395 0 1264400 -456.12395 -456.12395 0.41761983 0.35868501 0.2732276 0.62094687 -456.12395 0 1264500 -456.12395 -456.12395 -0.0049217947 0.0020961179 -0.011610575 -0.0052509273 -456.12395 0 1264600 -456.12395 -456.12395 2.9613153e-06 -3.3207009e-05 -2.584016e-05 6.7931115e-05 -456.12395 0 1264626 -456.12395 -456.12395 6.7149115e-06 6.9829394e-05 2.5125424e-05 -7.4810083e-05 -456.12395 0 Loop time of 5.53935 on 1 procs for 535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.118907773 -456.123952454 -456.123952454 Force two-norm initial, final = 1.39316 8.87441e-08 Force max component initial, final = 1.22323 6.12071e-08 Final line search alpha, max atom move = 1 6.12071e-08 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3883 | 4.3883 | 4.3883 | 0.0 | 79.22 Neigh | 0.36703 | 0.36703 | 0.36703 | 0.0 | 6.63 Comm | 0.31657 | 0.31657 | 0.31657 | 0.0 | 5.72 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.02 Other | | 0.4661 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264626 -456.20832 -456.20832 -179.79423 10.877028 294.32638 -844.58611 -456.20832 0 1264700 -456.20992 -456.20992 -5.8016109 -5.1069016 -4.0253288 -8.2726023 -456.20992 0 1264800 -456.20995 -456.20995 2.2345815 4.8288774 -1.3373561 3.2122232 -456.20995 0 1264900 -456.20995 -456.20995 0.1946457 0.3409232 -0.0096542632 0.25266816 -456.20995 0 1265000 -456.20995 -456.20995 -0.096381089 0.0107933 0.2182239 -0.51816046 -456.20995 0 1265037 -456.20995 -456.20995 0.0031890501 0.015924926 0.0048285016 -0.011186277 -456.20995 0 Loop time of 4.66743 on 1 procs for 411 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 = -456.208321161 -456.209947013 -456.209947013 Force two-norm initial, final = 0.7659 1.81006e-05 Force max component initial, final = 0.691261 1.30324e-05 Final line search alpha, max atom move = 1 1.30324e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8966 | 3.8966 | 3.8966 | 0.0 | 83.48 Neigh | 0.32994 | 0.32994 | 0.32994 | 0.0 | 7.07 Comm | 0.12435 | 0.12435 | 0.12435 | 0.0 | 2.66 Output | 0.020493 | 0.020493 | 0.020493 | 0.0 | 0.44 Modify | 0.021203 | 0.021203 | 0.021203 | 0.0 | 0.45 Other | | 0.2749 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25063 ave 25063 max 25063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25063 Ave neighs/atom = 216.06 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265037 -456.06963 -456.06963 290.62186 -748.72587 204.59198 1415.9995 -456.06963 0 1265100 -456.074 -456.074 -16.857514 -86.703324 -28.106401 64.237183 -456.074 0 1265200 -456.0741 -456.0741 -1.7710419 -5.6178409 -0.93539909 1.2401142 -456.0741 0 1265300 -456.0741 -456.0741 0.68902555 -0.67926245 1.5468978 1.1994412 -456.0741 0 1265400 -456.0741 -456.0741 -0.20418936 1.0260809 0.16558264 -1.8042316 -456.0741 0 1265500 -456.0741 -456.0741 0.018510833 0.015307226 -0.0076318952 0.047857167 -456.0741 0 1265600 -456.0741 -456.0741 0.00056529592 -0.0024294185 0.00044300547 0.0036823008 -456.0741 0 1265700 -456.0741 -456.0741 0.0001242957 0.00010942471 0.00048905421 -0.00022559183 -456.0741 0 1265800 -456.0741 -456.0741 1.8817155e-07 5.5455863e-07 3.4039786e-07 -3.3044185e-07 -456.0741 0 1265839 -456.0741 -456.0741 2.5291322e-08 7.0505915e-08 -7.8034629e-08 8.3402681e-08 -456.0741 0 Loop time of 7.75823 on 1 procs for 802 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 = -456.069631576 -456.074096766 -456.074096766 Force two-norm initial, final = 1.37623 1.1025e-10 Force max component initial, final = 1.1588 6.82431e-11 Final line search alpha, max atom move = 1 6.82431e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3591 | 6.3591 | 6.3591 | 0.0 | 81.97 Neigh | 0.36782 | 0.36782 | 0.36782 | 0.0 | 4.74 Comm | 0.27881 | 0.27881 | 0.27881 | 0.0 | 3.59 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.034174 | 0.034174 | 0.034174 | 0.0 | 0.44 Other | | 0.718 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265839 -455.93794 -455.93794 286.35013 -717.60928 197.00194 1379.6577 -455.93794 0 1265900 -455.94199 -455.94199 64.304862 10.37852 -56.135535 238.6716 -455.94199 0 1266000 -455.94206 -455.94206 0.4248377 -0.70271986 0.1311431 1.8460898 -455.94206 0 1266100 -455.94206 -455.94206 -0.10356423 2.1340402 -3.1189217 0.67418883 -455.94206 0 1266200 -455.94206 -455.94206 -0.0063452693 -0.010342569 0.011936173 -0.020629412 -455.94206 0 1266300 -455.94206 -455.94206 0.0002527515 0.00028737605 0.0001759167 0.00029496175 -455.94206 0 1266318 -455.94206 -455.94206 0.00021206353 0.00024786096 0.00015056403 0.00023776559 -455.94206 0 Loop time of 4.55333 on 1 procs for 479 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.937935154 -455.942063427 -455.942063427 Force two-norm initial, final = 1.3355 3.07763e-07 Force max component initial, final = 1.12927 2.02969e-07 Final line search alpha, max atom move = 1 2.02969e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6524 | 3.6524 | 3.6524 | 0.0 | 80.21 Neigh | 0.28826 | 0.28826 | 0.28826 | 0.0 | 6.33 Comm | 0.16388 | 0.16388 | 0.16388 | 0.0 | 3.60 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.00 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.02 Other | | 0.4477 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 Neighbor list builds = 63 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266318 -455.81931 -455.81931 323.95374 -486.52352 180.40058 1277.9842 -455.81931 0 1266400 -455.82273 -455.82273 12.582972 -52.503153 52.938352 37.313715 -455.82273 0 1266500 -455.82275 -455.82275 -0.073797174 -1.2588343 0.1185904 0.91885239 -455.82275 0 1266600 -455.82275 -455.82275 1.0620697 0.86815964 1.9030164 0.41503305 -455.82275 0 1266700 -455.82275 -455.82275 -1.0132556 -0.66266448 -1.0986889 -1.2784133 -455.82275 0 1266800 -455.82275 -455.82275 -0.0017444478 -0.0036801284 -0.003615417 0.0020622019 -455.82275 0 1266900 -455.82275 -455.82275 -0.00021172928 0.00071561481 -0.0017770492 0.00042624655 -455.82275 0 1266942 -455.82275 -455.82275 -0.00017187349 -0.00078743429 0.0001770387 9.4775112e-05 -455.82275 0 Loop time of 6.08638 on 1 procs for 624 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 = -455.819305511 -455.82274767 -455.82274767 Force two-norm initial, final = 1.17922 6.67355e-07 Force max component initial, final = 1.04625 6.44895e-07 Final line search alpha, max atom move = 1 6.44895e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0271 | 5.0271 | 5.0271 | 0.0 | 82.60 Neigh | 0.23747 | 0.23747 | 0.23747 | 0.0 | 3.90 Comm | 0.26892 | 0.26892 | 0.26892 | 0.0 | 4.42 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0012388 | 0.0012388 | 0.0012388 | 0.0 | 0.02 Other | | 0.5514 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266942 -455.7193 -455.7193 222.24489 -553.30457 152.59753 1067.4417 -455.7193 0 1267000 -455.72161 -455.72161 6.085695 -4.6195356 45.588505 -22.711884 -455.72161 0 1267100 -455.72168 -455.72168 -1.8972727 -8.5383309 3.1395784 -0.29306566 -455.72168 0 1267200 -455.72168 -455.72168 -0.7203062 -1.161353 0.73068031 -1.7302459 -455.72168 0 1267300 -455.72168 -455.72168 -0.10707224 0.054690022 -0.10311812 -0.27278863 -455.72168 0 1267400 -455.72168 -455.72168 -0.0086318384 -0.0090509673 -0.01412228 -0.0027222679 -455.72168 0 1267500 -455.72168 -455.72168 0.0015004219 0.0033787723 0.0013298165 -0.00020732303 -455.72168 0 1267600 -455.72168 -455.72168 -0.00024258463 -0.00038476872 -0.0001343945 -0.00020859068 -455.72168 0 1267700 -455.72168 -455.72168 7.102169e-08 -1.0761587e-07 -4.326591e-07 7.5334004e-07 -455.72168 0 1267709 -455.72168 -455.72168 -1.3210756e-07 -1.6166658e-07 -9.708117e-08 -1.3757493e-07 -455.72168 0 Loop time of 7.65764 on 1 procs for 767 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 = -455.719297351 -455.721680077 -455.721680077 Force two-norm initial, final = 1.03145 4.46174e-10 Force max component initial, final = 0.874073 1.32424e-10 Final line search alpha, max atom move = 1 1.32424e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2361 | 6.2361 | 6.2361 | 0.0 | 81.44 Neigh | 0.35231 | 0.35231 | 0.35231 | 0.0 | 4.60 Comm | 0.27057 | 0.27057 | 0.27057 | 0.0 | 3.53 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.022604 | 0.022604 | 0.022604 | 0.0 | 0.30 Other | | 0.7758 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 75 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267709 -455.64074 -455.64074 145.42315 -434.89444 49.981265 821.18264 -455.64074 0 1267800 -455.64215 -455.64215 1.675384 0.78186853 0.43110804 3.8131756 -455.64215 0 1267900 -455.64215 -455.64215 1.0660898 0.95385808 0.14452954 2.0998818 -455.64215 0 1268000 -455.64215 -455.64215 -0.24894496 -0.71691482 0.20873951 -0.23865957 -455.64215 0 1268100 -455.64215 -455.64215 -0.080933889 -0.25482055 -0.15335444 0.16537332 -455.64215 0 1268200 -455.64215 -455.64215 0.0059822185 0.010999833 0.004137001 0.002809821 -455.64215 0 1268221 -455.64215 -455.64215 0.018616174 0.005670741 0.027628329 0.022549451 -455.64215 0 Loop time of 5.33055 on 1 procs for 512 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 = -455.640740143 -455.642147936 -455.642147936 Force two-norm initial, final = 0.791679 3.09503e-05 Force max component initial, final = 0.672528 2.26283e-05 Final line search alpha, max atom move = 1 2.26283e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4905 | 4.4905 | 4.4905 | 0.0 | 84.24 Neigh | 0.17537 | 0.17537 | 0.17537 | 0.0 | 3.29 Comm | 0.17355 | 0.17355 | 0.17355 | 0.0 | 3.26 Output | 0.016535 | 0.016535 | 0.016535 | 0.0 | 0.31 Modify | 0.021549 | 0.021549 | 0.021549 | 0.0 | 0.40 Other | | 0.4531 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268221 -455.5869 -455.5869 60.340043 -300.35803 -60.593974 541.97214 -455.5869 0 1268300 -455.58749 -455.58749 8.3168563 27.823857 -4.3327562 1.4594685 -455.58749 0 1268400 -455.5875 -455.5875 0.39545885 -1.59709 1.53616 1.2473066 -455.5875 0 1268500 -455.5875 -455.5875 -0.165714 0.17909128 0.051580028 -0.72781332 -455.5875 0 1268600 -455.5875 -455.5875 -0.0029274298 0.002995895 -0.010837425 -0.00094075941 -455.5875 0 1268650 -455.5875 -455.5875 -2.626279e-05 -5.2581292e-05 -2.3437876e-05 -2.7692005e-06 -455.5875 0 Loop time of 4.42295 on 1 procs for 429 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 = -455.58689765 -455.587498074 -455.587498074 Force two-norm initial, final = 0.528715 5.37338e-07 Force max component initial, final = 0.443917 1.1416e-07 Final line search alpha, max atom move = 1 1.1416e-07 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5382 | 3.5382 | 3.5382 | 0.0 | 80.00 Neigh | 0.22626 | 0.22626 | 0.22626 | 0.0 | 5.12 Comm | 0.14083 | 0.14083 | 0.14083 | 0.0 | 3.18 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.02 Other | | 0.5167 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268650 -455.55995 -455.55995 127.213 -41.698456 124.60995 298.72751 -455.55995 0 1268700 -455.56013 -455.56013 -1.8230643 1.8977781 4.271701 -11.638672 -455.56013 0 1268800 -455.56013 -455.56013 -2.9117881 -2.3097573 -2.9152212 -3.5103856 -455.56013 0 1268900 -455.56014 -455.56014 -0.0016171274 -0.0015610088 -0.0021520477 -0.0011383258 -455.56014 0 1269000 -455.56014 -455.56014 -8.9695792e-06 8.9180825e-05 6.34422e-05 -0.00017953176 -455.56014 0 1269046 -455.56014 -455.56014 1.3128561e-05 2.9815641e-05 2.798291e-05 -1.8412867e-05 -455.56014 0 Loop time of 4.02907 on 1 procs for 396 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 = -455.559951646 -455.560135105 -455.560135105 Force two-norm initial, final = 0.27795 3.69395e-08 Force max component initial, final = 0.244693 2.4425e-08 Final line search alpha, max atom move = 1 2.4425e-08 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6147 | 3.6147 | 3.6147 | 0.0 | 89.72 Neigh | 0.093382 | 0.093382 | 0.093382 | 0.0 | 2.32 Comm | 0.042846 | 0.042846 | 0.042846 | 0.0 | 1.06 Output | 0.020578 | 0.020578 | 0.020578 | 0.0 | 0.51 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.02 Other | | 0.2567 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269046 -455.55988 -455.55988 6.1958156 33.858993 0.13704276 -15.408589 -455.55988 0 1269100 -455.5599 -455.5599 -4.641594 -5.2276793 -3.9328637 -4.764239 -455.5599 0 1269200 -455.5599 -455.5599 0.13210985 0.10535823 0.019993612 0.27097771 -455.5599 0 1269300 -455.5599 -455.5599 0.023396479 0.045801906 -0.014826132 0.039213663 -455.5599 0 1269381 -455.5599 -455.5599 -0.00068651127 -0.00033317342 -0.00097888623 -0.00074747416 -455.5599 0 Loop time of 3.39079 on 1 procs for 335 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 = -455.55988415 -455.55989978 -455.55989978 Force two-norm initial, final = 0.0385362 2.01419e-06 Force max component initial, final = 0.0277368 8.01893e-07 Final line search alpha, max atom move = 1 8.01893e-07 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9746 | 2.9746 | 2.9746 | 0.0 | 87.72 Neigh | 0.047599 | 0.047599 | 0.047599 | 0.0 | 1.40 Comm | 0.071568 | 0.071568 | 0.071568 | 0.0 | 2.11 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.02 Other | | 0.2962 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269381 -455.58795 -455.58795 -150.48752 157.01623 -87.32633 -521.15245 -455.58795 0 1269400 -455.58826 -455.58826 -68.261325 -150.33228 8.8734397 -63.325133 -455.58826 0 1269500 -455.58835 -455.58835 -1.0096434 6.0402911 -3.4607068 -5.6085145 -455.58835 0 1269600 -455.58836 -455.58836 -0.8590169 -1.8191191 -0.66466316 -0.093268423 -455.58836 0 1269700 -455.58836 -455.58836 0.57700522 1.4888925 0.21654848 0.025574638 -455.58836 0 1269800 -455.58836 -455.58836 -0.27975309 -0.98228865 -0.52556555 0.66859493 -455.58836 0 1269900 -455.58836 -455.58836 -0.15045281 0.03816228 -0.21066697 -0.27885373 -455.58836 0 1270000 -455.58836 -455.58836 -0.0013098633 0.00050059784 -0.0037194856 -0.00071070201 -455.58836 0 1270100 -455.58836 -455.58836 -8.108528e-05 -0.00019202864 -0.00016354054 0.00011231335 -455.58836 0 1270200 -455.58836 -455.58836 -1.2905531e-07 -2.5076922e-07 -2.6680372e-08 -1.0971633e-07 -455.58836 0 1270234 -455.58836 -455.58836 9.5101084e-09 1.2851287e-08 8.2057412e-09 7.4732967e-09 -455.58836 0 Loop time of 8.76635 on 1 procs for 853 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 = -455.587949265 -455.588359796 -455.588359796 Force two-norm initial, final = 0.462256 2.31175e-11 Force max component initial, final = 0.426921 1.0526e-11 Final line search alpha, max atom move = 1 1.0526e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4267 | 7.4267 | 7.4267 | 0.0 | 84.72 Neigh | 0.16555 | 0.16555 | 0.16555 | 0.0 | 1.89 Comm | 0.14431 | 0.14431 | 0.14431 | 0.0 | 1.65 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.022134 | 0.022134 | 0.022134 | 0.0 | 0.25 Other | | 1.007 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270234 -455.64521 -455.64521 -120.60411 301.03756 95.622681 -758.47256 -455.64521 0 1270300 -455.6461 -455.6461 -36.884226 -71.946717 -10.638576 -28.067385 -455.6461 0 1270400 -455.64618 -455.64618 -1.0976886 -3.6662692 -5.1251736 5.498377 -455.64618 0 1270500 -455.64618 -455.64618 0.98765008 0.38033251 -1.0755789 3.6581966 -455.64618 0 1270600 -455.64618 -455.64618 0.092907713 -0.044775555 -0.0084312548 0.33192995 -455.64618 0 1270697 -455.64618 -455.64618 0.049224694 0.0039098307 0.084596358 0.059167894 -455.64618 0 Loop time of 5.11243 on 1 procs for 463 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 = -455.64520906 -455.646183044 -455.646183044 Force two-norm initial, final = 0.693031 0.00010641 Force max component initial, final = 0.62127 6.92843e-05 Final line search alpha, max atom move = 1 6.92843e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2025 | 4.2025 | 4.2025 | 0.0 | 82.20 Neigh | 0.51234 | 0.51234 | 0.51234 | 0.0 | 10.02 Comm | 0.08359 | 0.08359 | 0.08359 | 0.0 | 1.64 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.02 Other | | 0.3129 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270697 -455.72887 -455.72887 -240.51254 349.31372 -124.30373 -946.54762 -455.72887 0 1270700 -455.72933 -455.72933 -0.088358677 -797.74997 714.03434 83.450555 -455.72933 0 1270800 -455.73066 -455.73066 -2.0484802 8.525539 -12.049937 -2.6210425 -455.73066 0 1270900 -455.73067 -455.73067 -4.1141988 -4.0067187 -6.9641333 -1.3717445 -455.73067 0 1271000 -455.73067 -455.73067 -0.0055891295 0.02192944 -0.082237104 0.043540275 -455.73067 0 1271100 -455.73067 -455.73067 -0.032834002 -0.033858556 -0.036520962 -0.028122488 -455.73067 0 1271200 -455.73067 -455.73067 -0.026201186 -0.075341984 -0.0086231352 0.0053615605 -455.73067 0 1271207 -455.73067 -455.73067 0.002304425 0.0028631035 -0.0030313527 0.0070815241 -455.73067 0 Loop time of 5.44123 on 1 procs for 510 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.728872449 -455.730673048 -455.730673048 Force two-norm initial, final = 0.864845 1.45039e-05 Force max component initial, final = 0.775238 5.8002e-06 Final line search alpha, max atom move = 1 5.8002e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2196 | 4.2196 | 4.2196 | 0.0 | 77.55 Neigh | 0.40131 | 0.40131 | 0.40131 | 0.0 | 7.38 Comm | 0.22405 | 0.22405 | 0.22405 | 0.0 | 4.12 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.02 Other | | 0.5949 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271207 -455.83357 -455.83357 -250.32743 485.68717 -150.49235 -1086.1771 -455.83357 0 1271300 -455.83617 -455.83617 -0.78880398 17.508993 -13.7864 -6.089005 -455.83617 0 1271400 -455.8362 -455.8362 -1.4286871 -1.6432622 -1.2175835 -1.4252155 -455.8362 0 1271500 -455.8362 -455.8362 -0.50694129 -0.46756757 -0.44448043 -0.60877586 -455.8362 0 1271600 -455.8362 -455.8362 -0.17395924 0.0035995057 -0.48495341 -0.040523813 -455.8362 0 1271700 -455.8362 -455.8362 0.0037459479 -0.079705694 0.062550937 0.028392601 -455.8362 0 1271800 -455.8362 -455.8362 -0.0027072533 -0.0045179037 -0.0045730296 0.00096917336 -455.8362 0 1271900 -455.8362 -455.8362 -0.0011443894 6.7692937e-05 0.00078169239 -0.0042825534 -455.8362 0 1271924 -455.8362 -455.8362 0.00015246154 0.00015321094 0.00015137873 0.00015279495 -455.8362 0 Loop time of 7.59177 on 1 procs for 717 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 = -455.833573654 -455.836202957 -455.836202957 Force two-norm initial, final = 1.0236 2.45088e-07 Force max component initial, final = 0.889448 1.25419e-07 Final line search alpha, max atom move = 1 1.25419e-07 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.928 | 5.928 | 5.928 | 0.0 | 78.08 Neigh | 0.41519 | 0.41519 | 0.41519 | 0.0 | 5.47 Comm | 0.31711 | 0.31711 | 0.31711 | 0.0 | 4.18 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0014687 | 0.0014687 | 0.0014687 | 0.0 | 0.02 Other | | 0.9297 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271924 -455.95589 -455.95589 -348.29359 468.43867 -188.04863 -1325.2708 -455.95589 0 1272000 -455.95955 -455.95955 8.0150489 36.600963 -0.28417166 -12.271645 -455.95955 0 1272100 -455.95966 -455.95966 -2.8570402 -3.0740491 -6.0189455 0.52187397 -455.95966 0 1272200 -455.95967 -455.95967 0.50135539 0.38472944 -1.1613143 2.280651 -455.95967 0 1272300 -455.95967 -455.95967 0.00038099134 -0.039783943 -0.05271261 0.093639527 -455.95967 0 1272389 -455.95967 -455.95967 -0.00038766735 -0.0022098239 -0.0012003242 0.0022471461 -455.95967 0 Loop time of 5.30675 on 1 procs for 465 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 = -455.955887661 -455.959665219 -455.959665219 Force two-norm initial, final = 1.20938 7.84606e-06 Force max component initial, final = 1.08505 1.90864e-06 Final line search alpha, max atom move = 1 1.90864e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1681 | 4.1681 | 4.1681 | 0.0 | 78.54 Neigh | 0.61859 | 0.61859 | 0.61859 | 0.0 | 11.66 Comm | 0.11137 | 0.11137 | 0.11137 | 0.0 | 2.10 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.017325 | 0.017325 | 0.017325 | 0.0 | 0.33 Other | | 0.3912 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 116 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272389 -456.09076 -456.09076 -403.06205 574.3544 -289.50408 -1494.0365 -456.09076 0 1272400 -456.09444 -456.09444 32.270365 -98.998241 140.45093 55.358412 -456.09444 0 1272500 -456.09541 -456.09541 31.913 57.929992 5.0936955 32.715312 -456.09541 0 1272600 -456.09545 -456.09545 -1.2099302 -0.97769284 1.9369226 -4.5890203 -456.09545 0 1272700 -456.09545 -456.09545 -1.1206395 -1.7659469 -0.59180537 -1.0041661 -456.09545 0 1272800 -456.09545 -456.09545 0.30272371 0.077835791 0.68072302 0.1496123 -456.09545 0 1272867 -456.09545 -456.09545 -0.031250505 -0.032653753 -0.044515151 -0.016582612 -456.09545 0 Loop time of 5.37131 on 1 procs for 478 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 = -456.090758844 -456.095453986 -456.095453986 Force two-norm initial, final = 1.38168 6.01002e-05 Force max component initial, final = 1.22293 3.64328e-05 Final line search alpha, max atom move = 1 3.64328e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2402 | 4.2402 | 4.2402 | 0.0 | 78.94 Neigh | 0.49307 | 0.49307 | 0.49307 | 0.0 | 9.18 Comm | 0.17375 | 0.17375 | 0.17375 | 0.0 | 3.23 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.02 Other | | 0.4631 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25105 ave 25105 max 25105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25105 Ave neighs/atom = 216.422 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272867 -456.23034 -456.23034 -378.04131 602.46774 -291.1813 -1445.4104 -456.23034 0 1272900 -456.23449 -456.23449 3.0440633 57.160827 136.24576 -184.2744 -456.23449 0 1273000 -456.23501 -456.23501 -6.4617052 -5.9473526 -32.840363 19.4026 -456.23501 0 1273100 -456.23504 -456.23504 2.8983803 -4.6567165 4.4045308 8.9473264 -456.23504 0 1273200 -456.23504 -456.23504 2.0659943 1.2229233 -1.4167977 6.3918573 -456.23504 0 1273300 -456.23504 -456.23504 0.19872264 0.31711292 -0.69226401 0.97131901 -456.23504 0 1273400 -456.23504 -456.23504 -0.0011344401 0.0015781623 0.002976034 -0.0079575166 -456.23504 0 1273500 -456.23504 -456.23504 -4.86067e-05 -3.9916354e-05 -0.00045828011 0.00035237636 -456.23504 0 1273600 -456.23504 -456.23504 -9.4853584e-06 -8.2433771e-06 -6.2440061e-06 -1.3968692e-05 -456.23504 0 1273700 -456.23504 -456.23504 8.0275212e-09 1.6244886e-08 1.2509916e-08 -4.6722384e-09 -456.23504 0 1273768 -456.23504 -456.23504 -5.1749354e-10 -8.863799e-09 -9.0300065e-09 1.6341325e-08 -456.23504 0 Loop time of 9.76317 on 1 procs for 901 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 = -456.230336449 -456.235044117 -456.235044117 Force two-norm initial, final = 1.35597 1.76749e-11 Force max component initial, final = 1.18281 1.33741e-11 Final line search alpha, max atom move = 1 1.33741e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7177 | 7.7177 | 7.7177 | 0.0 | 79.05 Neigh | 0.59649 | 0.59649 | 0.59649 | 0.0 | 6.11 Comm | 0.21786 | 0.21786 | 0.21786 | 0.0 | 2.23 Output | 0.02073 | 0.02073 | 0.02073 | 0.0 | 0.21 Modify | 0.039486 | 0.039486 | 0.039486 | 0.0 | 0.40 Other | | 1.171 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 124 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273768 -456.36378 -456.36378 -300.29795 583.33792 -200.63788 -1283.5939 -456.36378 0 1273800 -456.36746 -456.36746 -40.332777 -9.8631556 -11.010963 -100.12421 -456.36746 0 1273900 -456.36777 -456.36777 1.8278255 2.6834524 1.3531096 1.4469144 -456.36777 0 1274000 -456.36778 -456.36778 2.1947013 1.5185953 1.7992366 3.266272 -456.36778 0 1274100 -456.36778 -456.36778 0.71980283 1.2409894 0.55439168 0.36402735 -456.36778 0 1274200 -456.36778 -456.36778 0.13206309 -0.14160817 0.47670603 0.061091421 -456.36778 0 1274300 -456.36778 -456.36778 -0.25186216 -0.21028117 -0.33859422 -0.20671109 -456.36778 0 1274400 -456.36778 -456.36778 -0.088705518 -0.00082154126 -0.13039285 -0.13490217 -456.36778 0 1274500 -456.36778 -456.36778 -0.070421459 -0.099555507 -0.072296198 -0.039412673 -456.36778 0 1274600 -456.36778 -456.36778 0.001773923 0.00036217291 0.0035157763 0.0014438197 -456.36778 0 1274700 -456.36778 -456.36778 3.7639308e-06 9.050413e-06 9.4996166e-06 -7.2582374e-06 -456.36778 0 1274800 -456.36778 -456.36778 -1.7713323e-08 6.2824704e-08 -1.0107296e-07 -1.4891707e-08 -456.36778 0 1274900 -456.36778 -456.36778 8.2818381e-09 1.2711312e-08 2.2719542e-08 -1.058534e-08 -456.36778 0 1274929 -456.36778 -456.36778 4.7218166e-09 -1.4327738e-09 1.0614143e-08 4.9840809e-09 -456.36778 0 Loop time of 12.118 on 1 procs for 1161 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 = -456.363780953 -456.367776904 -456.367776904 Force two-norm initial, final = 1.21642 1.46e-11 Force max component initial, final = 1.05014 8.68303e-12 Final line search alpha, max atom move = 1 8.68303e-12 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9793 | 9.9793 | 9.9793 | 0.0 | 82.35 Neigh | 0.38886 | 0.38886 | 0.38886 | 0.0 | 3.21 Comm | 0.40778 | 0.40778 | 0.40778 | 0.0 | 3.37 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.02326 | 0.02326 | 0.02326 | 0.0 | 0.19 Other | | 1.318 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274929 -456.47772 -456.47772 -226.50955 569.65489 -169.57697 -1079.6066 -456.47772 0 1275000 -456.48057 -456.48057 -2.0858269 39.955571 -63.416784 17.203733 -456.48057 0 1275100 -456.48064 -456.48064 -3.6236131 -4.3162716 -3.680806 -2.8737617 -456.48064 0 1275200 -456.48064 -456.48064 0.6241504 2.166438 0.057224429 -0.35121124 -456.48064 0 1275300 -456.48064 -456.48064 0.099707825 0.11613085 0.24670788 -0.063715255 -456.48064 0 1275400 -456.48064 -456.48064 0.052331544 0.077231942 0.21068352 -0.13092083 -456.48064 0 1275500 -456.48064 -456.48064 0.085533749 0.074697232 0.10757887 0.07432515 -456.48064 0 1275533 -456.48064 -456.48064 -0.057774595 -0.039112758 -0.056608043 -0.077602985 -456.48064 0 Loop time of 6.55045 on 1 procs for 604 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 = -456.477720244 -456.480639739 -456.480639739 Force two-norm initial, final = 1.05112 0.000112885 Force max component initial, final = 0.883077 6.34855e-05 Final line search alpha, max atom move = 1 6.34855e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2209 | 5.2209 | 5.2209 | 0.0 | 79.70 Neigh | 0.50576 | 0.50576 | 0.50576 | 0.0 | 7.72 Comm | 0.30191 | 0.30191 | 0.30191 | 0.0 | 4.61 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.0012274 | 0.0012274 | 0.0012274 | 0.0 | 0.02 Other | | 0.5204 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275533 -456.56103 -456.56103 -68.913843 673.43196 -11.239856 -868.93363 -456.56103 0 1275600 -456.56262 -456.56262 24.93197 46.928695 -13.230502 41.097717 -456.56262 0 1275700 -456.56273 -456.56273 -1.9558478 -5.4943922 13.000641 -13.373793 -456.56273 0 1275800 -456.56273 -456.56273 0.53932652 4.8722246 -3.3632613 0.1090162 -456.56273 0 1275900 -456.56273 -456.56273 0.042101593 2.7095379 -0.45280269 -2.1304304 -456.56273 0 1276000 -456.56273 -456.56273 0.46627259 0.62730712 0.4669902 0.30452045 -456.56273 0 1276100 -456.56273 -456.56273 -0.016947916 -0.3523301 -0.24503906 0.54652542 -456.56273 0 1276200 -456.56273 -456.56273 0.15242306 0.14963678 -0.021907776 0.32954018 -456.56273 0 1276300 -456.56273 -456.56273 -0.0027083709 -0.0022517679 -0.0044129353 -0.0014604094 -456.56273 0 1276400 -456.56273 -456.56273 0.00065236447 0.00066338522 0.00072825199 0.00056545619 -456.56273 0 1276500 -456.56273 -456.56273 -9.1985033e-08 2.9880849e-06 -2.5684707e-06 -6.9556925e-07 -456.56273 0 1276574 -456.56273 -456.56273 1.943895e-08 1.2785045e-07 -1.6315626e-07 9.3622653e-08 -456.56273 0 Loop time of 10.9394 on 1 procs for 1041 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 = -456.561034892 -456.562733987 -456.562733987 Force two-norm initial, final = 0.923885 1.92271e-10 Force max component initial, final = 0.710651 1.33431e-10 Final line search alpha, max atom move = 1 1.33431e-10 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0191 | 9.0191 | 9.0191 | 0.0 | 82.45 Neigh | 0.45129 | 0.45129 | 0.45129 | 0.0 | 4.13 Comm | 0.43835 | 0.43835 | 0.43835 | 0.0 | 4.01 Output | 0.0013049 | 0.0013049 | 0.0013049 | 0.0 | 0.01 Modify | 0.03878 | 0.03878 | 0.03878 | 0.0 | 0.35 Other | | 0.9906 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 104 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276574 -456.60608 -456.60608 -26.126815 417.21204 10.012049 -505.60453 -456.60608 0 1276600 -456.60653 -456.60653 -23.021835 -2.4852879 -55.807558 -10.77266 -456.60653 0 1276700 -456.60665 -456.60665 5.9590227 11.917873 14.846572 -8.887377 -456.60665 0 1276800 -456.60666 -456.60666 -0.25372514 4.0415969 4.3281893 -9.1309617 -456.60666 0 1276900 -456.60666 -456.60666 -0.43146961 -2.3217272 1.1159269 -0.088608596 -456.60666 0 1277000 -456.60666 -456.60666 -0.012862002 -0.019208932 -0.008366269 -0.011010805 -456.60666 0 1277050 -456.60666 -456.60666 0.0049078073 0.0053387557 0.0043449777 0.0050396885 -456.60666 0 Loop time of 5.16497 on 1 procs for 476 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 = -456.60607607 -456.606660557 -456.606660557 Force two-norm initial, final = 0.548551 7.1917e-06 Force max component initial, final = 0.413462 4.36498e-06 Final line search alpha, max atom move = 1 4.36498e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.202 | 4.202 | 4.202 | 0.0 | 81.36 Neigh | 0.35761 | 0.35761 | 0.35761 | 0.0 | 6.92 Comm | 0.15589 | 0.15589 | 0.15589 | 0.0 | 3.02 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.02 Other | | 0.4483 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277050 -456.60561 -456.60561 95.190317 69.878811 -59.553272 275.24541 -456.60561 0 1277100 -456.6057 -456.6057 -4.6530572 -4.5330232 -15.72188 6.2957321 -456.6057 0 1277200 -456.60571 -456.60571 -3.7632948 2.6897132 -7.2939273 -6.6856703 -456.60571 0 1277300 -456.60571 -456.60571 0.52634325 0.11714654 2.2584425 -0.79655927 -456.60571 0 1277400 -456.60571 -456.60571 -0.7495492 -0.023930903 -1.1434841 -1.0812326 -456.60571 0 1277500 -456.60571 -456.60571 0.27360502 0.45813113 0.28195378 0.080730157 -456.60571 0 1277600 -456.60571 -456.60571 0.00040754058 -0.039646377 -0.026725574 0.067594573 -456.60571 0 1277700 -456.60571 -456.60571 -0.042350914 -0.042421481 -0.028630255 -0.056001006 -456.60571 0 1277800 -456.60571 -456.60571 0.00054426513 0.0033750064 -0.0010285454 -0.00071366562 -456.60571 0 1277900 -456.60571 -456.60571 4.8053125e-07 2.3442255e-06 1.4426997e-05 -1.5329629e-05 -456.60571 0 1278000 -456.60571 -456.60571 2.5332808e-08 1.5784033e-08 2.4580404e-08 3.5633988e-08 -456.60571 0 1278009 -456.60571 -456.60571 -1.4123947e-09 3.610563e-09 -2.9028032e-09 -4.944944e-09 -456.60571 0 Loop time of 9.75094 on 1 procs for 959 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 = -456.60560527 -456.605712013 -456.605712013 Force two-norm initial, final = 0.240217 9.66067e-12 Force max component initial, final = 0.22508 4.04361e-12 Final line search alpha, max atom move = 1 4.04361e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3743 | 8.3743 | 8.3743 | 0.0 | 85.88 Neigh | 0.12264 | 0.12264 | 0.12264 | 0.0 | 1.26 Comm | 0.24272 | 0.24272 | 0.24272 | 0.0 | 2.49 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.00 Modify | 0.0020306 | 0.0020306 | 0.0020306 | 0.0 | 0.02 Other | | 1.009 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278009 -456.55856 -456.55856 62.806 -264.05318 4.0380436 448.43314 -456.55856 0 1278100 -456.55923 -456.55923 43.309445 -0.41162307 98.993576 31.346382 -456.55923 0 1278200 -456.55924 -456.55924 0.092825338 -0.48081219 0.58589689 0.17339132 -456.55924 0 1278300 -456.55924 -456.55924 -0.95353667 0.42428359 -0.87671365 -2.4081799 -456.55924 0 1278400 -456.55924 -456.55924 0.015795369 0.10739365 -0.10825366 0.04824612 -456.55924 0 1278500 -456.55924 -456.55924 0.034495226 0.066646139 0.018002487 0.018837051 -456.55924 0 1278600 -456.55924 -456.55924 -0.017578309 0.043190462 -0.036638023 -0.059287367 -456.55924 0 1278700 -456.55924 -456.55924 -0.036530667 -0.02499008 -0.050586437 -0.034015485 -456.55924 0 1278734 -456.55924 -456.55924 -4.9252551e-05 -0.0061503742 -0.0062172762 0.012219893 -456.55924 0 Loop time of 7.57043 on 1 procs for 725 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 = -456.558561037 -456.559244511 -456.559244511 Force two-norm initial, final = 0.444837 1.50274e-05 Force max component initial, final = 0.366722 9.99225e-06 Final line search alpha, max atom move = 1 9.99225e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4267 | 6.4267 | 6.4267 | 0.0 | 84.89 Neigh | 0.3338 | 0.3338 | 0.3338 | 0.0 | 4.41 Comm | 0.18996 | 0.18996 | 0.18996 | 0.0 | 2.51 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0019329 | 0.0019329 | 0.0019329 | 0.0 | 0.03 Other | | 0.6178 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278734 -456.47288 -456.47288 140.92792 -428.16043 13.269873 837.67432 -456.47288 0 1278800 -456.47464 -456.47464 8.9664459 -2.9220122 0.34057807 29.480772 -456.47464 0 1278900 -456.47469 -456.47469 1.6580078 3.9894161 3.9981728 -3.0135653 -456.47469 0 1279000 -456.47469 -456.47469 -0.69300954 -1.1182202 0.11157018 -1.0723786 -456.47469 0 1279100 -456.47469 -456.47469 0.00078014093 -0.0052257347 -0.0072066907 0.014772848 -456.47469 0 1279200 -456.47469 -456.47469 4.0997731e-07 1.5203116e-06 1.2737471e-06 -1.5641268e-06 -456.47469 0 1279300 -456.47469 -456.47469 1.3172129e-07 -1.5562805e-07 2.8775102e-07 2.6304091e-07 -456.47469 0 1279317 -456.47469 -456.47469 7.1878673e-09 1.6370496e-08 1.6692957e-08 -1.1499851e-08 -456.47469 0 Loop time of 6.16102 on 1 procs for 583 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 = -456.472879431 -456.474694628 -456.474694628 Force two-norm initial, final = 0.805859 2.7942e-11 Force max component initial, final = 0.685101 1.3653e-11 Final line search alpha, max atom move = 1 1.3653e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3326 | 5.3326 | 5.3326 | 0.0 | 86.55 Neigh | 0.23205 | 0.23205 | 0.23205 | 0.0 | 3.77 Comm | 0.18852 | 0.18852 | 0.18852 | 0.0 | 3.06 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0011952 | 0.0011952 | 0.0011952 | 0.0 | 0.02 Other | | 0.4064 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279317 -456.35668 -456.35668 301.25445 -463.49966 123.81172 1243.4513 -456.35668 0 1279400 -456.36066 -456.36066 14.746847 59.605881 -17.287423 1.9220843 -456.36066 0 1279500 -456.36077 -456.36077 -0.38044567 0.28897678 -2.8515826 1.4212688 -456.36077 0 1279600 -456.36077 -456.36077 0.29026573 1.9202262 0.38940406 -1.438833 -456.36077 0 1279700 -456.36077 -456.36077 0.30835677 0.3386985 0.07423924 0.51213258 -456.36077 0 1279800 -456.36077 -456.36077 0.031159353 -0.091815046 0.012193874 0.17309923 -456.36077 0 1279884 -456.36077 -456.36077 0.038000456 0.016357931 -0.017608489 0.11525192 -456.36077 0 Loop time of 6.22299 on 1 procs for 567 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 = -456.356675238 -456.360772111 -456.360772111 Force two-norm initial, final = 1.13906 9.78622e-05 Force max component initial, final = 1.01706 9.42534e-05 Final line search alpha, max atom move = 1 9.42534e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0959 | 5.0959 | 5.0959 | 0.0 | 81.89 Neigh | 0.35973 | 0.35973 | 0.35973 | 0.0 | 5.78 Comm | 0.27455 | 0.27455 | 0.27455 | 0.0 | 4.41 Output | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.01 Modify | 0.041957 | 0.041957 | 0.041957 | 0.0 | 0.67 Other | | 0.4503 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279884 -456.22363 -456.22363 311.82819 -601.31543 159.95858 1376.8414 -456.22363 0 1279900 -456.22744 -456.22744 -70.706253 82.274178 -350.30981 55.916874 -456.22744 0 1280000 -456.22798 -456.22798 3.0546776 -3.6147702 1.3689285 11.409875 -456.22798 0 1280100 -456.22798 -456.22798 0.015086146 0.010511458 0.0076724415 0.027074539 -456.22798 0 1280200 -456.22798 -456.22798 -0.00036197843 0.007685167 0.0081487627 -0.016919865 -456.22798 0 1280300 -456.22798 -456.22798 1.4559346e-05 8.5202513e-06 -1.7766464e-05 5.2924251e-05 -456.22798 0 1280400 -456.22798 -456.22798 1.6537566e-07 -5.0991456e-08 7.2181726e-07 -1.7469884e-07 -456.22798 0 1280487 -456.22798 -456.22798 2.5708231e-08 4.3922469e-08 1.7431338e-08 1.5770887e-08 -456.22798 0 Loop time of 6.23778 on 1 procs for 603 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 = -456.223626627 -456.227979885 -456.227979885 Force two-norm initial, final = 1.29307 4.45081e-11 Force max component initial, final = 1.12649 3.59522e-11 Final line search alpha, max atom move = 1 3.59522e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2444 | 5.2444 | 5.2444 | 0.0 | 84.08 Neigh | 0.21806 | 0.21806 | 0.21806 | 0.0 | 3.50 Comm | 0.25739 | 0.25739 | 0.25739 | 0.0 | 4.13 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.0012007 | 0.0012007 | 0.0012007 | 0.0 | 0.02 Other | | 0.5165 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280487 -456.08248 -456.08248 331.90255 -657.24768 174.94494 1478.0104 -456.08248 0 1280500 -456.08655 -456.08655 -38.833293 -23.949227 114.27747 -206.82812 -456.08655 0 1280600 -456.08733 -456.08733 1.049098 -5.1772344 12.587712 -4.2631839 -456.08733 0 1280700 -456.08733 -456.08733 3.2835837 3.5463122 10.340546 -4.0361077 -456.08733 0 1280800 -456.08734 -456.08734 -0.057597654 0.19730742 0.028132482 -0.39823286 -456.08734 0 1280900 -456.08734 -456.08734 -0.001610866 0.016967177 0.028605488 -0.050405262 -456.08734 0 1281000 -456.08734 -456.08734 -3.2311461e-05 9.1024363e-05 -0.00010701447 -8.0944282e-05 -456.08734 0 1281100 -456.08734 -456.08734 -2.5128474e-07 -6.1805034e-07 -1.0105203e-06 8.7471639e-07 -456.08734 0 1281200 -456.08734 -456.08734 -7.5559988e-09 -9.3210311e-09 -8.0087099e-09 -5.3382552e-09 -456.08734 0 1281300 -456.08734 -456.08734 3.3020735e-09 9.0373472e-09 -3.0151371e-09 3.8840104e-09 -456.08734 0 1281341 -456.08734 -456.08734 -1.5593837e-09 -4.651292e-09 -7.2505252e-09 7.2236662e-09 -456.08734 0 Loop time of 8.9122 on 1 procs for 854 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 = -456.082478248 -456.087335097 -456.087335097 Force two-norm initial, final = 1.39085 9.47402e-12 Force max component initial, final = 1.2095 5.9339e-12 Final line search alpha, max atom move = 1 5.9339e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3041 | 7.3041 | 7.3041 | 0.0 | 81.96 Neigh | 0.40061 | 0.40061 | 0.40061 | 0.0 | 4.50 Comm | 0.43494 | 0.43494 | 0.43494 | 0.0 | 4.88 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.00 Modify | 0.001756 | 0.001756 | 0.001756 | 0.0 | 0.02 Other | | 0.7705 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281341 -455.94331 -455.94331 301.39209 -728.47211 169.34318 1463.3052 -455.94331 0 1281400 -455.94786 -455.94786 7.9333563 11.708889 11.625505 0.46567476 -455.94786 0 1281500 -455.94795 -455.94795 -0.59397926 2.7747219 -0.34399271 -4.212667 -455.94795 0 1281600 -455.94795 -455.94795 0.45568413 2.5940045 1.1628292 -2.3897814 -455.94795 0 1281700 -455.94796 -455.94796 0.024487882 0.086997037 -0.085319069 0.071785678 -455.94796 0 1281800 -455.94796 -455.94796 0.051088477 0.05503913 0.074976781 0.023249519 -455.94796 0 1281900 -455.94796 -455.94796 9.1472022e-05 -2.1225237e-06 0.00045848166 -0.00018194307 -455.94796 0 1282000 -455.94796 -455.94796 2.519543e-06 -2.5269995e-06 1.4317581e-05 -4.2319529e-06 -455.94796 0 1282100 -455.94796 -455.94796 -1.3883406e-08 2.1654631e-08 2.3839065e-08 -8.7143913e-08 -455.94796 0 1282200 -455.94796 -455.94796 -4.990618e-08 -3.118746e-08 -9.4823349e-08 -2.3707732e-08 -455.94796 0 1282300 -455.94796 -455.94796 -1.1863121e-08 -2.5361858e-08 4.6473547e-09 -1.4874859e-08 -455.94796 0 1282314 -455.94796 -455.94796 7.8806189e-09 -1.6660525e-08 2.5854495e-08 1.4447887e-08 -455.94796 0 Loop time of 9.97114 on 1 procs for 973 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 = -455.943308253 -455.947955233 -455.947955233 Force two-norm initial, final = 1.40158 2.92746e-11 Force max component initial, final = 1.19772 2.11638e-11 Final line search alpha, max atom move = 1 2.11638e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8301 | 8.8301 | 8.8301 | 0.0 | 88.56 Neigh | 0.18348 | 0.18348 | 0.18348 | 0.0 | 1.84 Comm | 0.21977 | 0.21977 | 0.21977 | 0.0 | 2.20 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.0019777 | 0.0019777 | 0.0019777 | 0.0 | 0.02 Other | | 0.7355 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282314 -455.8143 -455.8143 314.95627 -594.68372 161.4719 1378.0807 -455.8143 0 1282400 -455.81827 -455.81827 -0.63627514 -5.5548427 -0.84523212 4.4912494 -455.81827 0 1282500 -455.81831 -455.81831 0.47723968 1.3476325 -0.6617995 0.745886 -455.81831 0 1282600 -455.81831 -455.81831 -0.19958106 -0.63706105 0.0059490966 0.032368774 -455.81831 0 1282700 -455.81831 -455.81831 0.062904241 -0.39469165 0.7016607 -0.11825633 -455.81831 0 1282741 -455.81831 -455.81831 -0.00039536786 0.004932469 -0.0040838769 -0.0020346957 -455.81831 0 Loop time of 4.66669 on 1 procs for 427 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 = -455.814299457 -455.81831082 -455.81831082 Force two-norm initial, final = 1.28921 5.75871e-06 Force max component initial, final = 1.12819 4.03972e-06 Final line search alpha, max atom move = 1 4.03972e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5779 | 3.5779 | 3.5779 | 0.0 | 76.67 Neigh | 0.37906 | 0.37906 | 0.37906 | 0.0 | 8.12 Comm | 0.24926 | 0.24926 | 0.24926 | 0.0 | 5.34 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.02 Other | | 0.4594 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282741 -455.70284 -455.70284 278.43389 -515.72018 143.75282 1207.269 -455.70284 0 1282800 -455.70582 -455.70582 5.7526762 -3.6261845 -8.5138228 29.398036 -455.70582 0 1282900 -455.70587 -455.70587 1.1431691 4.9952956 3.0423221 -4.6081103 -455.70587 0 1283000 -455.70587 -455.70587 -0.13614812 0.30681074 -1.0463788 0.3311237 -455.70587 0 1283100 -455.70587 -455.70587 -1.4537103 -1.6991695 -1.5727192 -1.0892422 -455.70587 0 1283200 -455.70587 -455.70587 0.11377662 0.042945242 0.12613663 0.17224797 -455.70587 0 1283270 -455.70587 -455.70587 0.0070091672 -0.0032878718 0.0202904 0.0040249736 -455.70587 0 Loop time of 5.54149 on 1 procs for 529 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 = -455.70284485 -455.705873771 -455.705873771 Force two-norm initial, final = 1.12739 1.73387e-05 Force max component initial, final = 0.98856 1.66164e-05 Final line search alpha, max atom move = 1 1.66164e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.884 | 4.884 | 4.884 | 0.0 | 88.14 Neigh | 0.3037 | 0.3037 | 0.3037 | 0.0 | 5.48 Comm | 0.12979 | 0.12979 | 0.12979 | 0.0 | 2.34 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.02 Other | | 0.2227 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283270 -455.61206 -455.61206 203.65003 -481.06781 119.09116 972.92674 -455.61206 0 1283300 -455.61384 -455.61384 90.300366 -31.170489 348.73105 -46.659465 -455.61384 0 1283400 -455.614 -455.614 -2.3143563 1.0143753 -2.0309623 -5.926482 -455.614 0 1283500 -455.61401 -455.61401 -0.72503674 -0.98606346 -0.77780266 -0.41124411 -455.61401 0 1283600 -455.61401 -455.61401 0.18382956 0.51667356 0.036892406 -0.0020772886 -455.61401 0 1283700 -455.61401 -455.61401 0.0066358319 0.0040269769 0.01055671 0.0053238092 -455.61401 0 1283750 -455.61401 -455.61401 0.00089081407 0.00051242001 0.0013345939 0.00082542829 -455.61401 0 Loop time of 5.02394 on 1 procs for 480 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 = -455.612059386 -455.614006071 -455.614006071 Force two-norm initial, final = 0.929675 1.36786e-06 Force max component initial, final = 0.796822 1.0931e-06 Final line search alpha, max atom move = 1 1.0931e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2165 | 4.2165 | 4.2165 | 0.0 | 83.93 Neigh | 0.20975 | 0.20975 | 0.20975 | 0.0 | 4.17 Comm | 0.17374 | 0.17374 | 0.17374 | 0.0 | 3.46 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.02146 | 0.02146 | 0.02146 | 0.0 | 0.43 Other | | 0.4023 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24975 Ave neighs/atom = 215.302 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283750 -455.54483 -455.54483 153.22036 -343.40023 91.285277 711.77604 -455.54483 0 1283800 -455.54583 -455.54583 -14.343878 -44.360455 3.2345945 -1.9057725 -455.54583 0 1283900 -455.54587 -455.54587 1.0325417 -0.14010287 1.7521315 1.4855966 -455.54587 0 1284000 -455.54587 -455.54587 -0.080593068 -1.0641933 1.2079344 -0.38552028 -455.54587 0 1284100 -455.54587 -455.54587 0.032191143 0.077187625 0.26192361 -0.24253781 -455.54587 0 1284200 -455.54587 -455.54587 -0.011464081 -0.018113966 0.0108162 -0.027094476 -455.54587 0 1284300 -455.54587 -455.54587 -4.9497131e-06 5.0008125e-05 2.7388165e-05 -9.2245429e-05 -455.54587 0 1284400 -455.54587 -455.54587 -5.2941917e-08 2.6575335e-08 4.7702308e-09 -1.9017132e-07 -455.54587 0 1284500 -455.54587 -455.54587 9.3883306e-09 7.8512743e-09 2.1796035e-09 1.8134114e-08 -455.54587 0 1284563 -455.54587 -455.54587 2.0790838e-08 2.3180087e-08 8.7559733e-09 3.0436452e-08 -455.54587 0 Loop time of 8.33868 on 1 procs for 813 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 = -455.544834901 -455.545865933 -455.545865933 Force two-norm initial, final = 0.677135 3.33994e-11 Force max component initial, final = 0.583025 2.49296e-11 Final line search alpha, max atom move = 1 2.49296e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.004 | 7.004 | 7.004 | 0.0 | 83.99 Neigh | 0.20397 | 0.20397 | 0.20397 | 0.0 | 2.45 Comm | 0.2975 | 0.2975 | 0.2975 | 0.0 | 3.57 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.0016577 | 0.0016577 | 0.0016577 | 0.0 | 0.02 Other | | 0.8312 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24975 Ave neighs/atom = 215.302 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284563 -455.50418 -455.50418 94.679255 -139.43228 -2.1324229 425.60247 -455.50418 0 1284600 -455.50454 -455.50454 12.240728 -2.433166 17.744686 21.410664 -455.50454 0 1284700 -455.50456 -455.50456 1.0916511 1.8043226 -0.40776268 1.8783935 -455.50456 0 1284800 -455.50456 -455.50456 1.9130941 2.6795809 2.443626 0.61607529 -455.50456 0 1284900 -455.50456 -455.50456 -0.098204962 -0.0052152916 -0.073944035 -0.21545556 -455.50456 0 1285000 -455.50456 -455.50456 0.017812444 0.052590181 -0.028372576 0.029219729 -455.50456 0 1285066 -455.50456 -455.50456 -0.0075252663 0.006536474 -0.034453075 0.005340802 -455.50456 0 Loop time of 5.21444 on 1 procs for 503 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 = -455.504183522 -455.504561632 -455.504561632 Force two-norm initial, final = 0.382682 2.93358e-05 Force max component initial, final = 0.348654 2.82256e-05 Final line search alpha, max atom move = 1 2.82256e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2785 | 4.2785 | 4.2785 | 0.0 | 82.05 Neigh | 0.17494 | 0.17494 | 0.17494 | 0.0 | 3.35 Comm | 0.14411 | 0.14411 | 0.14411 | 0.0 | 2.76 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.02 Other | | 0.6157 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24983 ave 24983 max 24983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24983 Ave neighs/atom = 215.371 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285066 -455.49116 -455.49116 2.2724844 -54.184653 -56.290659 117.29277 -455.49116 0 1285100 -455.49119 -455.49119 1.2649088 5.4357837 -3.5141987 1.8731415 -455.49119 0 1285200 -455.49119 -455.49119 0.70856349 0.94112171 1.0212056 0.16336311 -455.49119 0 1285300 -455.49119 -455.49119 -0.12851959 -0.04956323 0.20987155 -0.54586709 -455.49119 0 1285400 -455.49119 -455.49119 -0.10074018 -0.094737017 -0.016740831 -0.1907427 -455.49119 0 1285500 -455.49119 -455.49119 -0.00089647291 0.0023839605 -0.0013487275 -0.0037246517 -455.49119 0 1285600 -455.49119 -455.49119 4.3651321e-05 5.634998e-05 5.1783826e-05 2.2820157e-05 -455.49119 0 1285678 -455.49119 -455.49119 -5.4302065e-08 -7.3931661e-08 1.1890048e-07 -2.0787502e-07 -455.49119 0 Loop time of 6.15263 on 1 procs for 612 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 = -455.491160217 -455.491193281 -455.491193281 Force two-norm initial, final = 0.119646 2.14159e-10 Force max component initial, final = 0.0960946 1.70302e-10 Final line search alpha, max atom move = 1 1.70302e-10 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.363 | 5.363 | 5.363 | 0.0 | 87.17 Neigh | 0.021502 | 0.021502 | 0.021502 | 0.0 | 0.35 Comm | 0.22825 | 0.22825 | 0.22825 | 0.0 | 3.71 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.0012701 | 0.0012701 | 0.0012701 | 0.0 | 0.02 Other | | 0.5383 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285678 -455.50569 -455.50569 68.438585 184.44068 98.354601 -77.479532 -455.50569 0 1285700 -455.50574 -455.50574 -1.6295866 -1.8894817 -2.3250173 -0.67426094 -455.50574 0 1285800 -455.50574 -455.50574 -0.18633423 -0.38055982 -0.20758071 0.029137827 -455.50574 0 1285900 -455.50574 -455.50574 -0.034938015 -0.072181981 0.081958207 -0.11459027 -455.50574 0 1285988 -455.50574 -455.50574 0.0067359396 -0.011402745 0.012361 0.019249563 -455.50574 0 Loop time of 3.11328 on 1 procs for 310 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 = -455.505694433 -455.505739146 -455.505739146 Force two-norm initial, final = 0.188038 3.30337e-05 Force max component initial, final = 0.151108 1.57716e-05 Final line search alpha, max atom move = 1 1.57716e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4847 | 2.4847 | 2.4847 | 0.0 | 79.81 Neigh | 0.027645 | 0.027645 | 0.027645 | 0.0 | 0.89 Comm | 0.15686 | 0.15686 | 0.15686 | 0.0 | 5.04 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.02 Other | | 0.4433 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285988 -455.54928 -455.54928 -217.47337 133.89491 -36.202564 -750.11246 -455.54928 0 1286000 -455.54991 -455.54991 -14.697088 -51.434624 76.805311 -69.461951 -455.54991 0 1286100 -455.55023 -455.55023 -9.7404986 1.1151711 -32.001401 1.6647338 -455.55023 0 1286200 -455.55027 -455.55027 -2.6829603 -1.5664187 1.3299799 -7.8124422 -455.55027 0 1286300 -455.55027 -455.55027 0.2783503 -0.12060336 -1.8990052 2.8546594 -455.55027 0 1286400 -455.55027 -455.55027 -0.033950689 -0.030993625 -0.032222144 -0.038636296 -455.55027 0 1286500 -455.55027 -455.55027 -0.00021812265 -0.00023664537 -0.00022009208 -0.0001976305 -455.55027 0 1286515 -455.55027 -455.55027 7.9886568e-05 0.00018806627 -0.00024774378 0.00029933722 -455.55027 0 Loop time of 5.74549 on 1 procs for 527 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.549281493 -455.550271308 -455.550271308 Force two-norm initial, final = 0.641798 3.81732e-07 Force max component initial, final = 0.614569 2.45255e-07 Final line search alpha, max atom move = 1 2.45255e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4933 | 4.4933 | 4.4933 | 0.0 | 78.20 Neigh | 0.52909 | 0.52909 | 0.52909 | 0.0 | 9.21 Comm | 0.15744 | 0.15744 | 0.15744 | 0.0 | 2.74 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.02 Other | | 0.5644 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 90 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286515 -455.62135 -455.62135 -215.37774 380.35346 -95.373087 -931.1136 -455.62135 0 1286600 -455.62311 -455.62311 -6.4055543 -9.8212439 0.33279749 -9.7282165 -455.62311 0 1286700 -455.62313 -455.62313 1.0085521 -2.7912163 0.9938758 4.8229968 -455.62313 0 1286800 -455.62313 -455.62313 -1.5363431 -3.6659655 0.43732943 -1.3803931 -455.62313 0 1286900 -455.62313 -455.62313 0.012315308 0.0063556132 0.004910049 0.025680261 -455.62313 0 1287000 -455.62313 -455.62313 0.00026649914 0.00021160513 0.00028508432 0.00030280798 -455.62313 0 1287100 -455.62313 -455.62313 2.657945e-05 4.4218596e-05 -1.8222784e-05 5.3742537e-05 -455.62313 0 1287200 -455.62313 -455.62313 2.006201e-07 9.7226665e-08 3.7412698e-07 1.3050666e-07 -455.62313 0 1287218 -455.62313 -455.62313 1.6176586e-08 1.8922648e-08 1.0724314e-08 1.8882796e-08 -455.62313 0 Loop time of 7.41739 on 1 procs for 703 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 = -455.621345639 -455.623128598 -455.623128598 Force two-norm initial, final = 0.853283 3.75414e-11 Force max component initial, final = 0.762754 1.54965e-11 Final line search alpha, max atom move = 1 1.54965e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1007 | 6.1007 | 6.1007 | 0.0 | 82.25 Neigh | 0.44012 | 0.44012 | 0.44012 | 0.0 | 5.93 Comm | 0.18622 | 0.18622 | 0.18622 | 0.0 | 2.51 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0014715 | 0.0014715 | 0.0014715 | 0.0 | 0.02 Other | | 0.6885 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 71 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287218 -455.71856 -455.71856 -204.70901 506.87673 -118.44639 -1002.5574 -455.71856 0 1287300 -455.72072 -455.72072 16.347762 -12.25114 13.19668 48.097745 -455.72072 0 1287400 -455.72076 -455.72076 0.40339062 -0.15070082 1.7548901 -0.39401739 -455.72076 0 1287500 -455.72076 -455.72076 -1.204058 0.35599473 -1.2428605 -2.7253083 -455.72076 0 1287600 -455.72076 -455.72076 -0.10038838 0.77603468 -0.84701009 -0.23018972 -455.72076 0 1287700 -455.72076 -455.72076 0.09141558 0.098553978 0.035268208 0.14042455 -455.72076 0 1287800 -455.72076 -455.72076 -0.02813704 -0.017721173 -0.027161206 -0.039528741 -455.72076 0 1287900 -455.72076 -455.72076 0.0020187605 -0.004426718 0.0041695291 0.0063134705 -455.72076 0 1288000 -455.72076 -455.72076 -2.1978855e-06 -3.7224831e-06 -1.611176e-06 -1.2599974e-06 -455.72076 0 1288010 -455.72076 -455.72076 -8.2151129e-07 -8.0931793e-07 -5.740322e-07 -1.0811837e-06 -455.72076 0 Loop time of 8.19348 on 1 procs for 792 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 = -455.718556593 -455.720759542 -455.720759542 Force two-norm initial, final = 0.962228 1.98699e-09 Force max component initial, final = 0.82111 8.85584e-10 Final line search alpha, max atom move = 1 8.85584e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7912 | 6.7912 | 6.7912 | 0.0 | 82.89 Neigh | 0.33235 | 0.33235 | 0.33235 | 0.0 | 4.06 Comm | 0.31977 | 0.31977 | 0.31977 | 0.0 | 3.90 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.022029 | 0.022029 | 0.022029 | 0.0 | 0.27 Other | | 0.7278 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288010 -455.83479 -455.83479 -273.86931 521.21469 -138.53337 -1204.2892 -455.83479 0 1288100 -455.838 -455.838 17.940102 -18.259149 25.499749 46.579707 -455.838 0 1288200 -455.83803 -455.83803 -1.1035387 -4.0819659 -1.4521566 2.2235064 -455.83803 0 1288300 -455.83803 -455.83803 -0.39014017 -0.20513113 0.1299082 -1.0951976 -455.83803 0 1288400 -455.83803 -455.83803 1.7421671 3.0385903 1.5142931 0.67361795 -455.83803 0 1288500 -455.83803 -455.83803 0.010617337 0.019648702 0.027020876 -0.014817566 -455.83803 0 1288533 -455.83803 -455.83803 -0.0015809801 0.00034816088 -0.0019175477 -0.0031735535 -455.83803 0 Loop time of 5.58024 on 1 procs for 523 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 = -455.834794227 -455.838033902 -455.838033902 Force two-norm initial, final = 1.12694 9.48783e-06 Force max component initial, final = 0.986183 2.59904e-06 Final line search alpha, max atom move = 1 2.59904e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7926 | 4.7926 | 4.7926 | 0.0 | 85.88 Neigh | 0.31913 | 0.31913 | 0.31913 | 0.0 | 5.72 Comm | 0.11289 | 0.11289 | 0.11289 | 0.0 | 2.02 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.02 Other | | 0.3544 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288533 -455.96798 -455.96798 -370.90047 482.4761 -168.28316 -1426.8944 -455.96798 0 1288600 -455.97223 -455.97223 -10.394858 -33.353832 -0.64495078 2.8142097 -455.97223 0 1288700 -455.97238 -455.97238 -1.4653074 -0.89011545 -1.0087711 -2.4970356 -455.97238 0 1288800 -455.97238 -455.97238 -1.7168034 0.50354797 -4.0602091 -1.5937492 -455.97238 0 1288900 -455.97238 -455.97238 0.67039968 0.7380422 -0.36422369 1.6373805 -455.97238 0 1289000 -455.97238 -455.97238 0.85243893 1.0817327 0.36875347 1.1068306 -455.97238 0 1289100 -455.97238 -455.97238 0.090950164 0.043829702 -0.023098644 0.25211943 -455.97238 0 1289200 -455.97238 -455.97238 0.023820089 0.10557049 -0.035427843 0.0013176186 -455.97238 0 1289250 -455.97238 -455.97238 0.00226734 -0.012719143 0.015143548 0.0043776147 -455.97238 0 Loop time of 7.6796 on 1 procs for 717 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 = -455.967982522 -455.972379337 -455.972379337 Force two-norm initial, final = 1.2934 1.74038e-05 Force max component initial, final = 1.16825 1.23965e-05 Final line search alpha, max atom move = 1 1.23965e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9603 | 5.9603 | 5.9603 | 0.0 | 77.61 Neigh | 0.50185 | 0.50185 | 0.50185 | 0.0 | 6.53 Comm | 0.39873 | 0.39873 | 0.39873 | 0.0 | 5.19 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.0015073 | 0.0015073 | 0.0015073 | 0.0 | 0.02 Other | | 0.8169 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 108 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289250 -456.11079 -456.11079 -418.53469 573.1155 -261.16017 -1567.5594 -456.11079 0 1289300 -456.11559 -456.11559 -122.25115 -23.437339 -182.65388 -160.66224 -456.11559 0 1289400 -456.11598 -456.11598 -5.9276544 -6.104397 -9.9138201 -1.7647462 -456.11598 0 1289500 -456.11599 -456.11599 -0.72958272 -1.6853348 -0.19111138 -0.31230197 -456.11599 0 1289600 -456.11599 -456.11599 -0.040044368 -0.99343673 1.0616742 -0.18837053 -456.11599 0 1289700 -456.11599 -456.11599 -0.0076336372 -0.0061949961 -0.0078661749 -0.0088397408 -456.11599 0 1289800 -456.11599 -456.11599 0.00043683125 0.00044468739 0.00046723687 0.00039856949 -456.11599 0 1289900 -456.11599 -456.11599 1.2573254e-07 8.6304497e-07 -9.3964836e-07 4.5380102e-07 -456.11599 0 1289910 -456.11599 -456.11599 1.7483124e-05 2.7563547e-05 1.1628242e-05 1.3257584e-05 -456.11599 0 Loop time of 7.1263 on 1 procs for 660 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 = -456.110791351 -456.115991193 -456.115991193 Force two-norm initial, final = 1.43633 2.6838e-08 Force max component initial, final = 1.28309 2.25497e-08 Final line search alpha, max atom move = 1 2.25497e-08 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8183 | 5.8183 | 5.8183 | 0.0 | 81.65 Neigh | 0.46761 | 0.46761 | 0.46761 | 0.0 | 6.56 Comm | 0.31409 | 0.31409 | 0.31409 | 0.0 | 4.41 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0013325 | 0.0013325 | 0.0013325 | 0.0 | 0.02 Other | | 0.5247 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289910 -456.25486 -456.25486 -417.56318 500.28418 -260.59755 -1492.3762 -456.25486 0 1290000 -456.25985 -456.25985 -2.6033538 -4.7069403 40.623795 -43.726916 -456.25985 0 1290100 -456.2599 -456.2599 -0.95708504 -0.56733188 -0.85691244 -1.4470108 -456.2599 0 1290200 -456.2599 -456.2599 -0.0097392322 -0.030801731 -0.11582517 0.1174092 -456.2599 0 1290298 -456.2599 -456.2599 -0.0032099252 -0.025726108 -0.033000573 0.049096905 -456.2599 0 Loop time of 4.45214 on 1 procs for 388 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 = -456.254861746 -456.259896851 -456.259896851 Force two-norm initial, final = 1.36183 5.30031e-05 Force max component initial, final = 1.22121 4.01802e-05 Final line search alpha, max atom move = 1 4.01802e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3094 | 3.3094 | 3.3094 | 0.0 | 74.33 Neigh | 0.6097 | 0.6097 | 0.6097 | 0.0 | 13.69 Comm | 0.1517 | 0.1517 | 0.1517 | 0.0 | 3.41 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.00 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.02 Other | | 0.3804 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290298 -456.38894 -456.38894 -205.6271 634.45951 -56.172601 -1195.1682 -456.38894 0 1290300 -456.3893 -456.3893 -351.21982 -566.77479 -338.46287 -148.4218 -456.3893 0 1290400 -456.39278 -456.39278 -17.485179 -62.057188 5.780374 3.8212767 -456.39278 0 1290500 -456.3928 -456.3928 0.30821279 2.2183373 0.81840637 -2.1121053 -456.3928 0 1290600 -456.3928 -456.3928 -1.8023403 -0.39813317 -0.70072772 -4.30816 -456.3928 0 1290700 -456.3928 -456.3928 -0.58372697 -0.78508163 0.98443291 -1.9505322 -456.3928 0 1290800 -456.3928 -456.3928 -0.10602222 -0.3183971 -0.11588868 0.11621913 -456.3928 0 1290900 -456.3928 -456.3928 -0.31449574 -0.36775638 -0.24742326 -0.32830758 -456.3928 0 1291000 -456.3928 -456.3928 -0.22925348 -0.28737824 -0.19690816 -0.20347404 -456.3928 0 1291100 -456.3928 -456.3928 0.011899526 -0.010957332 0.030533554 0.016122356 -456.3928 0 1291200 -456.3928 -456.3928 6.0536191e-06 5.7877711e-06 1.2563572e-05 -1.904863e-07 -456.3928 0 1291300 -456.3928 -456.3928 -8.1068434e-09 -7.5032596e-09 1.4317046e-08 -3.1134316e-08 -456.3928 0 1291302 -456.3928 -456.3928 -3.7300888e-07 -2.5684582e-08 -7.1466515e-07 -3.786769e-07 -456.3928 0 Loop time of 10.4894 on 1 procs for 1004 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 = -456.388943035 -456.392801837 -456.392801837 Force two-norm initial, final = 1.15969 6.66056e-10 Force max component initial, final = 0.977743 5.84615e-10 Final line search alpha, max atom move = 1 5.84615e-10 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4836 | 8.4836 | 8.4836 | 0.0 | 80.88 Neigh | 0.52857 | 0.52857 | 0.52857 | 0.0 | 5.04 Comm | 0.34379 | 0.34379 | 0.34379 | 0.0 | 3.28 Output | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.00 Modify | 0.0020912 | 0.0020912 | 0.0020912 | 0.0 | 0.02 Other | | 1.131 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291302 -456.49918 -456.49918 -155.65674 523.58068 -25.289388 -965.26152 -456.49918 0 1291400 -456.50171 -456.50171 -26.220568 -25.4753 -5.4200051 -47.766399 -456.50171 0 1291500 -456.50172 -456.50172 -0.40983402 -0.76747132 0.73537309 -1.1974038 -456.50172 0 1291600 -456.50172 -456.50172 -0.41676826 0.34633015 -0.87472715 -0.72190777 -456.50172 0 1291700 -456.50172 -456.50172 2.7043067 2.9650976 2.0423465 3.105476 -456.50172 0 1291780 -456.50172 -456.50172 -0.00056563101 -2.1969397e-06 -0.0094675428 0.0077728467 -456.50172 0 Loop time of 5.05192 on 1 procs for 478 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 = -456.499181677 -456.501719267 -456.501719267 Force two-norm initial, final = 0.942071 1.11394e-05 Force max component initial, final = 0.789521 7.74355e-06 Final line search alpha, max atom move = 1 7.74355e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.306 | 4.306 | 4.306 | 0.0 | 85.24 Neigh | 0.17447 | 0.17447 | 0.17447 | 0.0 | 3.45 Comm | 0.11815 | 0.11815 | 0.11815 | 0.0 | 2.34 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.021367 | 0.021367 | 0.021367 | 0.0 | 0.42 Other | | 0.4317 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 49 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291780 -456.57599 -456.57599 37.072279 577.05147 75.089985 -540.92462 -456.57599 0 1291800 -456.57701 -456.57701 -32.639105 108.07622 -4.6605271 -201.33301 -456.57701 0 1291900 -456.57722 -456.57722 5.6725 9.1542799 -8.9607182 16.823938 -456.57722 0 1292000 -456.57723 -456.57723 2.0158082 2.4136448 0.13482906 3.4989508 -456.57723 0 1292100 -456.57723 -456.57723 0.12550415 -0.092878678 -0.26310475 0.73249589 -456.57723 0 1292200 -456.57723 -456.57723 -0.30178501 -0.49595336 -0.18992525 -0.21947643 -456.57723 0 1292300 -456.57723 -456.57723 -0.10484909 -0.029320108 -0.15646608 -0.12876108 -456.57723 0 1292400 -456.57723 -456.57723 -0.075895604 -0.030683485 -0.085483557 -0.11151977 -456.57723 0 1292500 -456.57723 -456.57723 0.064977791 -0.074049115 0.25622621 0.012756276 -456.57723 0 1292509 -456.57723 -456.57723 0.0067558205 0.018766977 -0.0030980148 0.0045984994 -456.57723 0 Loop time of 7.55014 on 1 procs for 729 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 = -456.575985435 -456.577227234 -456.577227234 Force two-norm initial, final = 0.675686 2.18925e-05 Force max component initial, final = 0.471941 1.53443e-05 Final line search alpha, max atom move = 1 1.53443e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2668 | 6.2668 | 6.2668 | 0.0 | 83.00 Neigh | 0.26718 | 0.26718 | 0.26718 | 0.0 | 3.54 Comm | 0.28786 | 0.28786 | 0.28786 | 0.0 | 3.81 Output | 0.016628 | 0.016628 | 0.016628 | 0.0 | 0.22 Modify | 0.0014958 | 0.0014958 | 0.0014958 | 0.0 | 0.02 Other | | 0.7102 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 53 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292509 -456.61108 -456.61108 87.333962 243.68949 0.1868052 18.125591 -456.61108 0 1292600 -456.61141 -456.61141 -2.5046923 -3.5161803 -2.3331581 -1.6647386 -456.61141 0 1292700 -456.61145 -456.61145 -7.0182339 -6.7485047 -10.130083 -4.1761137 -456.61145 0 1292800 -456.61145 -456.61145 0.70545982 0.93755004 -0.41148912 1.5903185 -456.61145 0 1292900 -456.61145 -456.61145 0.66698968 0.83841835 1.9993713 -0.83682065 -456.61145 0 1293000 -456.61145 -456.61145 0.034069423 0.55826003 0.041788599 -0.49784035 -456.61145 0 1293100 -456.61145 -456.61145 0.039185732 0.183719 0.24839332 -0.31455513 -456.61145 0 1293200 -456.61145 -456.61145 0.025599269 -0.13037209 0.030751377 0.17641852 -456.61145 0 1293263 -456.61145 -456.61145 -0.00087899799 0.014172551 -0.017053469 0.00024392439 -456.61145 0 Loop time of 7.84998 on 1 procs for 754 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 = -456.611077224 -456.611452859 -456.611452859 Force two-norm initial, final = 0.217023 2.12363e-05 Force max component initial, final = 0.199293 1.3947e-05 Final line search alpha, max atom move = 1 1.3947e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3595 | 6.3595 | 6.3595 | 0.0 | 81.01 Neigh | 0.42221 | 0.42221 | 0.42221 | 0.0 | 5.38 Comm | 0.24401 | 0.24401 | 0.24401 | 0.0 | 3.11 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.00 Modify | 0.0020421 | 0.0020421 | 0.0020421 | 0.0 | 0.03 Other | | 0.822 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293263 -456.59988 -456.59988 -41.679056 -163.21235 -1.407397 39.582581 -456.59988 0 1293300 -456.59992 -456.59992 -4.5861172 -9.5244652 -7.5844 3.3505136 -456.59992 0 1293400 -456.59992 -456.59992 0.049485443 0.10444402 0.32982488 -0.28581257 -456.59992 0 1293500 -456.59992 -456.59992 -0.13897352 -0.14413492 0.22733426 -0.5001199 -456.59992 0 1293600 -456.59992 -456.59992 -0.022169838 -0.015450474 -0.015075834 -0.035983206 -456.59992 0 1293692 -456.59992 -456.59992 0.0051151151 0.0034321933 0.0029472456 0.0089659065 -456.59992 0 Loop time of 4.28436 on 1 procs for 429 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 = -456.599881286 -456.599920141 -456.599920141 Force two-norm initial, final = 0.143476 8.23773e-06 Force max component initial, final = 0.133476 7.33211e-06 Final line search alpha, max atom move = 1 7.33211e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6009 | 3.6009 | 3.6009 | 0.0 | 84.05 Neigh | 0.041961 | 0.041961 | 0.041961 | 0.0 | 0.98 Comm | 0.22389 | 0.22389 | 0.22389 | 0.0 | 5.23 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.02 Other | | 0.4166 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293692 -456.54342 -456.54342 113.14068 -416.53064 36.665096 719.2876 -456.54342 0 1293700 -456.54404 -456.54404 -316.70573 -377.0375 -413.69661 -159.38308 -456.54404 0 1293800 -456.54433 -456.54433 23.81353 22.948758 9.3413905 39.15044 -456.54433 0 1293900 -456.54434 -456.54434 0.13814916 -0.52581416 0.52676932 0.4134923 -456.54434 0 1294000 -456.54434 -456.54434 0.083047945 -0.22875504 0.48402474 -0.0061258689 -456.54434 0 1294100 -456.54434 -456.54434 -0.00091823585 0.014097983 -0.0055010245 -0.011351666 -456.54434 0 1294117 -456.54434 -456.54434 0.00040932757 -0.0044698518 0.0040126456 0.001685189 -456.54434 0 Loop time of 4.32034 on 1 procs for 425 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 = -456.543418099 -456.544339013 -456.544339013 Force two-norm initial, final = 0.698221 1.16199e-05 Force max component initial, final = 0.588227 3.65632e-06 Final line search alpha, max atom move = 1 3.65632e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3888 | 3.3888 | 3.3888 | 0.0 | 78.44 Neigh | 0.30091 | 0.30091 | 0.30091 | 0.0 | 6.96 Comm | 0.22603 | 0.22603 | 0.22603 | 0.0 | 5.23 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.02 Other | | 0.4036 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294117 -456.45173 -456.45173 216.29637 -456.59018 125.42243 980.05686 -456.45173 0 1294200 -456.45422 -456.45422 1.3550287 -21.387929 -19.692122 45.145137 -456.45422 0 1294300 -456.45435 -456.45435 -1.7634151 -0.6132889 5.4901519 -10.167108 -456.45435 0 1294400 -456.45436 -456.45436 -0.05470497 0.18340574 0.22439946 -0.57192011 -456.45436 0 1294500 -456.45436 -456.45436 0.13483758 0.17295065 0.12986831 0.10169378 -456.45436 0 1294600 -456.45436 -456.45436 0.016436228 -0.0018373586 -0.11912464 0.17027068 -456.45436 0 1294700 -456.45436 -456.45436 -0.038816371 0.010008344 -0.015027691 -0.11142976 -456.45436 0 1294800 -456.45436 -456.45436 0.034883071 0.040545596 0.019164596 0.04493902 -456.45436 0 1294900 -456.45436 -456.45436 0.0016394459 0.0024476155 0.00087122422 0.001599498 -456.45436 0 1294981 -456.45436 -456.45436 -1.3280745e-05 -1.5562184e-05 -8.7586402e-06 -1.5521411e-05 -456.45436 0 Loop time of 8.61165 on 1 procs for 864 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 = -456.451734134 -456.454356328 -456.454356328 Force two-norm initial, final = 0.927676 2.12757e-08 Force max component initial, final = 0.801536 1.27336e-08 Final line search alpha, max atom move = 1 1.27336e-08 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0406 | 7.0406 | 7.0406 | 0.0 | 81.76 Neigh | 0.53275 | 0.53275 | 0.53275 | 0.0 | 6.19 Comm | 0.27233 | 0.27233 | 0.27233 | 0.0 | 3.16 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.00 Modify | 0.022068 | 0.022068 | 0.022068 | 0.0 | 0.26 Other | | 0.7436 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294981 -456.3349 -456.3349 304.81453 -530.05138 182.57741 1261.9176 -456.3349 0 1295000 -456.33804 -456.33804 -45.968649 -66.034118 160.16442 -232.03625 -456.33804 0 1295100 -456.33843 -456.33843 -2.9218905 -7.0719851 0.61855872 -2.3122452 -456.33843 0 1295200 -456.33844 -456.33844 0.97024198 -1.7403715 2.4267839 2.2243135 -456.33844 0 1295300 -456.33844 -456.33844 -1.839075 -1.3458797 -2.4688262 -1.702519 -456.33844 0 1295400 -456.33844 -456.33844 0.05217236 -0.049244529 0.28370215 -0.077940537 -456.33844 0 1295500 -456.33844 -456.33844 0.0034940728 0.0053615736 -0.014436444 0.019557089 -456.33844 0 1295600 -456.33844 -456.33844 0.00085522196 0.0013575572 0.00057821943 0.00062988927 -456.33844 0 1295688 -456.33844 -456.33844 0.0001296566 0.0001218362 0.00012627992 0.00014085368 -456.33844 0 Loop time of 7.00604 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 = -456.334895246 -456.338437381 -456.338437381 Force two-norm initial, final = 1.17803 1.96787e-07 Force max component initial, final = 1.0323 1.15209e-07 Final line search alpha, max atom move = 1 1.15209e-07 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8272 | 5.8272 | 5.8272 | 0.0 | 83.17 Neigh | 0.27587 | 0.27587 | 0.27587 | 0.0 | 3.94 Comm | 0.22981 | 0.22981 | 0.22981 | 0.0 | 3.28 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0013986 | 0.0013986 | 0.0013986 | 0.0 | 0.02 Other | | 0.6714 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295688 -456.20286 -456.20286 340.77913 -569.5845 216.50152 1375.4204 -456.20286 0 1295700 -456.20639 -456.20639 75.885153 -66.2234 586.87495 -292.99609 -456.20639 0 1295800 -456.20715 -456.20715 -3.2319732 32.127508 -27.165274 -14.658153 -456.20715 0 1295900 -456.20717 -456.20717 -2.1812885 -2.2999073 -2.1438046 -2.1001535 -456.20717 0 1296000 -456.20717 -456.20717 -1.6820722 -1.1016533 -2.6136337 -1.3309295 -456.20717 0 1296100 -456.20717 -456.20717 0.01071366 0.15285644 0.0071110722 -0.12782653 -456.20717 0 1296200 -456.20717 -456.20717 0.0060393283 -0.0019419217 0.013762818 0.0062970888 -456.20717 0 1296291 -456.20717 -456.20717 -1.9074355e-06 2.1122445e-06 1.3340782e-05 -2.1175333e-05 -456.20717 0 Loop time of 6.13314 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 = -456.202859721 -456.207167102 -456.207167102 Force two-norm initial, final = 1.28744 3.36198e-08 Force max component initial, final = 1.12536 1.73234e-08 Final line search alpha, max atom move = 1 1.73234e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7924 | 4.7924 | 4.7924 | 0.0 | 78.14 Neigh | 0.37098 | 0.37098 | 0.37098 | 0.0 | 6.05 Comm | 0.20114 | 0.20114 | 0.20114 | 0.0 | 3.28 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.017545 | 0.017545 | 0.017545 | 0.0 | 0.29 Other | | 0.7508 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25063 ave 25063 max 25063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25063 Ave neighs/atom = 216.06 Neighbor list builds = 82 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296291 -456.29367 -456.29367 -183.20598 12.662722 299.78105 -862.0617 -456.29367 0 1296300 -456.2949 -456.2949 -275.91967 -342.26588 -160.94322 -324.54992 -456.2949 0 1296400 -456.29539 -456.29539 -11.245915 -37.727977 -0.54042766 4.5306588 -456.29539 0 1296500 -456.2954 -456.2954 -2.3113577 -0.59349889 -2.1941139 -4.1464602 -456.2954 0 1296600 -456.2954 -456.2954 0.16147563 0.26542251 0.18434139 0.034662978 -456.2954 0 1296700 -456.2954 -456.2954 0.0023368226 0.0014774448 0.00041564515 0.0051173779 -456.2954 0 1296800 -456.2954 -456.2954 1.0188463e-07 2.7294255e-08 6.0161608e-08 2.1819804e-07 -456.2954 0 1296858 -456.2954 -456.2954 -2.1841682e-08 2.182011e-08 -5.0753179e-10 -8.6837623e-08 -456.2954 0 Loop time of 5.63976 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.293674508 -456.29539584 -456.29539584 Force two-norm initial, final = 0.781922 8.01483e-11 Force max component initial, final = 0.705482 7.10721e-11 Final line search alpha, max atom move = 1 7.10721e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7121 | 4.7121 | 4.7121 | 0.0 | 83.55 Neigh | 0.24274 | 0.24274 | 0.24274 | 0.0 | 4.30 Comm | 0.20489 | 0.20489 | 0.20489 | 0.0 | 3.63 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 0.02 Other | | 0.4787 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296858 -456.16497 -456.16497 269.03981 -766.37866 267.06551 1306.4326 -456.16497 0 1296900 -456.16869 -456.16869 -132.10908 -334.64899 -25.30844 -36.369803 -456.16869 0 1297000 -456.16884 -456.16884 -7.1862903 -11.285237 -1.3736543 -8.8999797 -456.16884 0 1297100 -456.16885 -456.16885 4.9521916 2.9156786 -2.2321505 14.173047 -456.16885 0 1297200 -456.16885 -456.16885 -0.44617865 0.32135766 -1.0500379 -0.6098557 -456.16885 0 1297300 -456.16885 -456.16885 0.015301703 0.0058466379 0.024397429 0.015661042 -456.16885 0 1297400 -456.16885 -456.16885 0.00045973201 0.00098063585 0.00045511069 -5.6550507e-05 -456.16885 0 1297500 -456.16885 -456.16885 0.0004633033 0.00033731577 0.00045646284 0.00059613129 -456.16885 0 1297600 -456.16885 -456.16885 -2.1990948e-06 5.8477467e-06 -1.0728328e-05 -1.7167035e-06 -456.16885 0 1297700 -456.16885 -456.16885 -5.0776961e-08 -6.9650371e-08 -3.363178e-10 -8.2344195e-08 -456.16885 0 1297767 -456.16885 -456.16885 -2.0274819e-09 -1.8144645e-09 -1.0447949e-08 6.1799677e-09 -456.16885 0 Loop time of 9.02285 on 1 procs for 909 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.164966438 -456.168852701 -456.168852701 Force two-norm initial, final = 1.30793 1.06237e-11 Force max component initial, final = 1.06901 8.54947e-12 Final line search alpha, max atom move = 1 8.54947e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6402 | 7.6402 | 7.6402 | 0.0 | 84.68 Neigh | 0.48109 | 0.48109 | 0.48109 | 0.0 | 5.33 Comm | 0.1972 | 0.1972 | 0.1972 | 0.0 | 2.19 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.001821 | 0.001821 | 0.001821 | 0.0 | 0.02 Other | | 0.7022 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297767 -456.04006 -456.04006 269.91436 -735.17068 251.75238 1293.1614 -456.04006 0 1297800 -456.0435 -456.0435 -15.719763 -39.088076 -68.16498 60.093766 -456.0435 0 1297900 -456.04376 -456.04376 0.15365674 0.92471719 0.71504221 -1.1787892 -456.04376 0 1298000 -456.04376 -456.04376 0.7539307 1.6414002 0.80022838 -0.17983644 -456.04376 0 1298100 -456.04376 -456.04376 1.0110099 1.2689019 0.47237934 1.2917486 -456.04376 0 1298200 -456.04376 -456.04376 -0.066797439 -0.37846512 0.61604025 -0.43796744 -456.04376 0 1298210 -456.04376 -456.04376 -0.04772501 -0.05717043 -0.13395749 0.047952892 -456.04376 0 Loop time of 4.56598 on 1 procs for 443 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 = -456.040061675 -456.043763829 -456.043763829 Force two-norm initial, final = 1.28306 0.000139503 Force max component initial, final = 1.05833 0.000109637 Final line search alpha, max atom move = 1 0.000109637 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4917 | 3.4917 | 3.4917 | 0.0 | 76.47 Neigh | 0.55246 | 0.55246 | 0.55246 | 0.0 | 12.10 Comm | 0.16738 | 0.16738 | 0.16738 | 0.0 | 3.67 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.021265 | 0.021265 | 0.021265 | 0.0 | 0.47 Other | | 0.3329 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298210 -455.92617 -455.92617 312.32679 -500.67901 226.14249 1211.5169 -455.92617 0 1298300 -455.92928 -455.92928 -1.9861227 27.220161 -21.570428 -11.608101 -455.92928 0 1298400 -455.92932 -455.92932 -1.5015558 -0.65257107 -3.4615879 -0.39050825 -455.92932 0 1298500 -455.92932 -455.92932 -0.62513427 0.30136501 -1.9255119 -0.25125595 -455.92932 0 1298600 -455.92932 -455.92932 -0.00054114953 -0.0064822416 0.0045347165 0.00032407649 -455.92932 0 1298700 -455.92932 -455.92932 -0.00015809154 -0.00032730852 1.9116796e-05 -0.0001660829 -455.92932 0 1298772 -455.92932 -455.92932 -1.1877471e-05 -3.2353955e-05 2.4431492e-06 -5.7216082e-06 -455.92932 0 Loop time of 5.59506 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 = -455.926174463 -455.929323275 -455.929323275 Force two-norm initial, final = 1.13596 2.70467e-08 Force max component initial, final = 0.99169 2.64933e-08 Final line search alpha, max atom move = 1 2.64933e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.636 | 4.636 | 4.636 | 0.0 | 82.86 Neigh | 0.25098 | 0.25098 | 0.25098 | 0.0 | 4.49 Comm | 0.25408 | 0.25408 | 0.25408 | 0.0 | 4.54 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.021541 | 0.021541 | 0.021541 | 0.0 | 0.38 Other | | 0.4322 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298772 -455.82995 -455.82995 149.3545 -594.55442 46.494494 996.12345 -455.82995 0 1298800 -455.83191 -455.83191 -15.007787 -13.289829 -17.20082 -14.532712 -455.83191 0 1298900 -455.83205 -455.83205 1.5900483 0.69064677 -0.81701949 4.8965175 -455.83205 0 1299000 -455.83205 -455.83205 -2.0531507 -1.5077974 -1.3194626 -3.3321921 -455.83205 0 1299100 -455.83206 -455.83206 0.0078960989 0.048216876 0.12499409 -0.14952267 -455.83206 0 1299200 -455.83206 -455.83206 -0.019081209 -0.057631509 0.14492324 -0.14453536 -455.83206 0 1299300 -455.83206 -455.83206 -0.004620322 0.012972049 -0.0089007411 -0.017932274 -455.83206 0 1299400 -455.83206 -455.83206 -0.00032572983 -0.0022392526 -0.0012462111 0.0025082742 -455.83206 0 1299456 -455.83206 -455.83206 -0.00010045923 0.0007177932 -0.0022842576 0.0012650867 -455.83206 0 Loop time of 6.71283 on 1 procs for 684 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.829945107 -455.832055505 -455.832055505 Force two-norm initial, final = 0.98636 2.43468e-06 Force max component initial, final = 0.815544 1.87028e-06 Final line search alpha, max atom move = 1 1.87028e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5801 | 5.5801 | 5.5801 | 0.0 | 83.13 Neigh | 0.25914 | 0.25914 | 0.25914 | 0.0 | 3.86 Comm | 0.23175 | 0.23175 | 0.23175 | 0.0 | 3.45 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.038072 | 0.038072 | 0.038072 | 0.0 | 0.57 Other | | 0.6034 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299456 -455.75437 -455.75437 168.59335 -431.65998 141.42709 796.01293 -455.75437 0 1299500 -455.75564 -455.75564 -48.393612 -152.36998 23.283089 -16.093941 -455.75564 0 1299600 -455.7557 -455.7557 -0.24469914 -1.0029202 0.88916969 -0.62034692 -455.7557 0 1299700 -455.7557 -455.7557 0.034577463 0.78045229 -0.05268945 -0.62403045 -455.7557 0 1299800 -455.7557 -455.7557 -0.11772965 -0.072107949 -0.023500169 -0.25758083 -455.7557 0 1299900 -455.7557 -455.7557 -0.42093424 -0.42312923 -0.72374391 -0.11592958 -455.7557 0 1300000 -455.7557 -455.7557 -9.5631051e-05 0.005534844 -0.0017324486 -0.0040892886 -455.7557 0 1300100 -455.7557 -455.7557 0.00023948079 0.00016740691 0.00027956398 0.00027147147 -455.7557 0 1300186 -455.7557 -455.7557 2.4446829e-07 1.8686862e-06 -1.5446745e-06 4.0939319e-07 -455.7557 0 Loop time of 7.09476 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 = -455.754370353 -455.75569914 -455.75569914 Force two-norm initial, final = 0.778823 1.31801e-08 Force max component initial, final = 0.651782 3.44336e-09 Final line search alpha, max atom move = 1 3.44336e-09 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0371 | 6.0371 | 6.0371 | 0.0 | 85.09 Neigh | 0.18044 | 0.18044 | 0.18044 | 0.0 | 2.54 Comm | 0.31111 | 0.31111 | 0.31111 | 0.0 | 4.39 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0014009 | 0.0014009 | 0.0014009 | 0.0 | 0.02 Other | | 0.5645 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300186 -455.70226 -455.70226 119.02032 -280.53231 97.343202 540.25007 -455.70226 0 1300200 -455.70277 -455.70277 -62.6789 -150.49552 -44.377525 6.8363418 -455.70277 0 1300300 -455.70286 -455.70286 -11.687194 -8.0198008 -24.339236 -2.7025456 -455.70286 0 1300400 -455.70287 -455.70287 0.7709666 0.21966402 2.8256338 -0.73239802 -455.70287 0 1300500 -455.70287 -455.70287 -0.11963891 -0.7642395 0.61078333 -0.20546055 -455.70287 0 1300600 -455.70287 -455.70287 0.00078401304 -0.010246508 -0.01481108 0.027409627 -455.70287 0 1300700 -455.70287 -455.70287 7.0244044e-06 -3.4706308e-05 -4.4763033e-05 0.00010054255 -455.70287 0 1300799 -455.70287 -455.70287 1.1651523e-08 6.3684458e-09 2.454665e-08 4.0394742e-09 -455.70287 0 Loop time of 5.97805 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 = -455.702263107 -455.702868124 -455.702868124 Force two-norm initial, final = 0.523791 2.18683e-11 Force max component initial, final = 0.442413 2.01021e-11 Final line search alpha, max atom move = 1 2.01021e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1828 | 5.1828 | 5.1828 | 0.0 | 86.70 Neigh | 0.13945 | 0.13945 | 0.13945 | 0.0 | 2.33 Comm | 0.17363 | 0.17363 | 0.17363 | 0.0 | 2.90 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0012019 | 0.0012019 | 0.0012019 | 0.0 | 0.02 Other | | 0.4807 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 45 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300799 -455.67549 -455.67549 96.190989 -79.382849 92.43297 275.52285 -455.67549 0 1300800 -455.67551 -455.67551 -58.551469 -87.514361 -37.191908 -50.948138 -455.67551 0 1300900 -455.67565 -455.67565 5.1783966 0.48749235 10.407587 4.6401107 -455.67565 0 1301000 -455.67565 -455.67565 4.060549 1.1277001 6.1606793 4.8932675 -455.67565 0 1301100 -455.67565 -455.67565 0.64424473 1.9204157 0.99021397 -0.97789547 -455.67565 0 1301200 -455.67565 -455.67565 -0.021752083 0.10383009 0.11560648 -0.28469282 -455.67565 0 1301300 -455.67565 -455.67565 -0.00071366827 -0.042832569 0.053353182 -0.012661619 -455.67565 0 1301400 -455.67565 -455.67565 0.034540156 0.036757861 0.071187047 -0.004324439 -455.67565 0 1301479 -455.67565 -455.67565 -0.00093076217 -0.0014297693 -0.002757856 0.0013953388 -455.67565 0 Loop time of 6.52904 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 = -455.67549384 -455.67564841 -455.67564841 Force two-norm initial, final = 0.256323 3.51506e-06 Force max component initial, final = 0.225645 2.25868e-06 Final line search alpha, max atom move = 1 2.25868e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1506 | 5.1506 | 5.1506 | 0.0 | 78.89 Neigh | 0.11784 | 0.11784 | 0.11784 | 0.0 | 1.80 Comm | 0.27833 | 0.27833 | 0.27833 | 0.0 | 4.26 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0013864 | 0.0013864 | 0.0013864 | 0.0 | 0.02 Other | | 0.9806 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301479 -455.67598 -455.67598 -89.815806 -12.094187 -47.359714 -209.99352 -455.67598 0 1301500 -455.67604 -455.67604 -14.381416 -2.9277795 -11.675226 -28.541242 -455.67604 0 1301600 -455.67607 -455.67607 34.544908 36.441287 19.918518 47.274919 -455.67607 0 1301700 -455.67607 -455.67607 0.28410033 0.63815407 0.40557751 -0.19143058 -455.67607 0 1301800 -455.67607 -455.67607 0.096959004 0.0083754725 0.14799683 0.13450471 -455.67607 0 1301900 -455.67607 -455.67607 -0.16845758 -0.36874551 -0.10513134 -0.031495872 -455.67607 0 1302000 -455.67607 -455.67607 7.2146974e-05 -9.5801477e-05 0.00036336217 -5.1119774e-05 -455.67607 0 1302100 -455.67607 -455.67607 4.676651e-07 -1.6625284e-06 7.6928057e-06 -4.6272819e-06 -455.67607 0 1302200 -455.67607 -455.67607 1.2473657e-07 6.1994853e-08 1.2980235e-07 1.824125e-07 -455.67607 0 1302231 -455.67607 -455.67607 -8.7296388e-09 -3.7896564e-08 4.6103439e-08 -3.4395791e-08 -455.67607 0 Loop time of 7.27705 on 1 procs for 752 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 = -455.675979678 -455.676074739 -455.676074739 Force two-norm initial, final = 0.181224 6.01347e-11 Force max component initial, final = 0.171989 3.77579e-11 Final line search alpha, max atom move = 1 3.77579e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1067 | 6.1067 | 6.1067 | 0.0 | 83.92 Neigh | 0.17011 | 0.17011 | 0.17011 | 0.0 | 2.34 Comm | 0.26707 | 0.26707 | 0.26707 | 0.0 | 3.67 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0015118 | 0.0015118 | 0.0015118 | 0.0 | 0.02 Other | | 0.7313 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302231 -455.70392 -455.70392 -23.257719 257.26452 -13.473693 -313.56399 -455.70392 0 1302300 -455.70422 -455.70422 -13.987554 -9.9761421 12.192409 -44.178927 -455.70422 0 1302400 -455.70423 -455.70423 6.2938585 10.009421 -0.63851217 9.5106666 -455.70423 0 1302500 -455.70424 -455.70424 -2.2392056 0.50277714 3.2613178 -10.481712 -455.70424 0 1302600 -455.70424 -455.70424 0.76184607 0.81490982 -0.23372592 1.7043543 -455.70424 0 1302700 -455.70424 -455.70424 0.0085471824 0.018480099 0.050382702 -0.043221254 -455.70424 0 1302739 -455.70424 -455.70424 -0.04598541 -0.0732073 -0.043049589 -0.021699341 -455.70424 0 Loop time of 5.18534 on 1 procs for 508 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.703919037 -455.704238389 -455.704238389 Force two-norm initial, final = 0.342316 0.000106082 Force max component initial, final = 0.256802 5.99479e-05 Final line search alpha, max atom move = 1 5.99479e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2494 | 4.2494 | 4.2494 | 0.0 | 81.95 Neigh | 0.35995 | 0.35995 | 0.35995 | 0.0 | 6.94 Comm | 0.23975 | 0.23975 | 0.23975 | 0.0 | 4.62 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.02 Other | | 0.335 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 74 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302739 -455.75962 -455.75962 -147.44758 393.74629 -62.566516 -773.5225 -455.75962 0 1302800 -455.76054 -455.76054 -47.883931 -24.889836 -55.976767 -62.785189 -455.76054 0 1302900 -455.76059 -455.76059 -0.2189508 0.3077619 0.13891676 -1.1035311 -455.76059 0 1303000 -455.7606 -455.7606 0.4409568 -0.053504014 0.24781897 1.1285554 -455.7606 0 1303100 -455.7606 -455.7606 0.51916153 0.10373113 0.47122563 0.98252783 -455.7606 0 1303200 -455.7606 -455.7606 0.016187216 -0.00071174463 0.028860889 0.020412504 -455.7606 0 1303300 -455.7606 -455.7606 6.7404144e-05 8.7575039e-05 7.0940363e-05 4.3697029e-05 -455.7606 0 1303375 -455.7606 -455.7606 5.3954025e-08 -4.8424873e-08 2.3037654e-07 -2.0089594e-08 -455.7606 0 Loop time of 6.54618 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 = -455.759617617 -455.76059946 -455.76059946 Force two-norm initial, final = 0.730654 2.51143e-10 Force max component initial, final = 0.633437 1.88643e-10 Final line search alpha, max atom move = 1 1.88643e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1122 | 5.1122 | 5.1122 | 0.0 | 78.09 Neigh | 0.52683 | 0.52683 | 0.52683 | 0.0 | 8.05 Comm | 0.17945 | 0.17945 | 0.17945 | 0.0 | 2.74 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.0012524 | 0.0012524 | 0.0012524 | 0.0 | 0.02 Other | | 0.7262 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303375 -455.84103 -455.84103 -139.43907 443.65059 -35.620847 -826.34695 -455.84103 0 1303400 -455.8424 -455.8424 28.973827 11.979643 106.98264 -32.040804 -455.8424 0 1303500 -455.84255 -455.84255 8.7534649 8.4396461 9.8605954 7.9601531 -455.84255 0 1303600 -455.84255 -455.84255 -0.94445056 0.42273654 -1.7732476 -1.4828406 -455.84255 0 1303700 -455.84255 -455.84255 -0.039888331 -0.19539139 0.021120225 0.054606174 -455.84255 0 1303800 -455.84255 -455.84255 -0.0087373966 -0.012854548 -0.00051699924 -0.012840642 -455.84255 0 1303891 -455.84255 -455.84255 0.00017001192 5.7059018e-05 0.00042653001 2.6446729e-05 -455.84255 0 Loop time of 5.21137 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.841030697 -455.84254729 -455.84254729 Force two-norm initial, final = 0.79929 1.03642e-06 Force max component initial, final = 0.676624 3.49224e-07 Final line search alpha, max atom move = 1 3.49224e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.104 | 4.104 | 4.104 | 0.0 | 78.75 Neigh | 0.29316 | 0.29316 | 0.29316 | 0.0 | 5.63 Comm | 0.14564 | 0.14564 | 0.14564 | 0.0 | 2.79 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.00 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.02 Other | | 0.6674 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303891 -455.94222 -455.94222 -210.72212 517.32701 -118.64885 -1030.8445 -455.94222 0 1303900 -455.9439 -455.9439 -253.70243 -102.10944 -519.78719 -139.21067 -455.9439 0 1304000 -455.9446 -455.9446 -31.631181 -21.680295 -54.330806 -18.882442 -455.9446 0 1304100 -455.94463 -455.94463 -0.021691593 -4.2123472 2.5619348 1.5853376 -455.94463 0 1304200 -455.94463 -455.94463 -0.19474999 -0.19947588 -0.014899068 -0.36987504 -455.94463 0 1304300 -455.94463 -455.94463 -0.0015046121 -0.0030916107 -0.010872862 0.0094506362 -455.94463 0 1304400 -455.94463 -455.94463 -3.6076099e-06 -3.8106341e-06 -3.9771534e-06 -3.0350423e-06 -455.94463 0 1304410 -455.94463 -455.94463 -4.4254571e-08 -1.8178247e-07 -8.5669883e-08 1.3468864e-07 -455.94463 0 Loop time of 5.403 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 = -455.942216922 -455.944630376 -455.944630376 Force two-norm initial, final = 0.988544 1.64485e-09 Force max component initial, final = 0.84398 3.93095e-10 Final line search alpha, max atom move = 1 3.93095e-10 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3719 | 4.3719 | 4.3719 | 0.0 | 80.92 Neigh | 0.46437 | 0.46437 | 0.46437 | 0.0 | 8.59 Comm | 0.15194 | 0.15194 | 0.15194 | 0.0 | 2.81 Output | 0.020648 | 0.020648 | 0.020648 | 0.0 | 0.38 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.02 Other | | 0.3932 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 Neighbor list builds = 97 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304410 -456.05949 -456.05949 -400.11393 462.98386 -321.39534 -1341.9303 -456.05949 0 1304500 -456.0632 -456.0632 -16.79116 -74.452236 -30.620617 54.699374 -456.0632 0 1304600 -456.06324 -456.06324 0.61283685 0.76364182 0.71268628 0.36218246 -456.06324 0 1304700 -456.06325 -456.06325 0.5722663 -3.4137809 2.2570607 2.8735192 -456.06325 0 1304800 -456.06325 -456.06325 0.10038149 0.0040348542 -0.28211575 0.57922536 -456.06325 0 1304900 -456.06325 -456.06325 0.0015309101 0.012571049 0.0027776661 -0.010755985 -456.06325 0 1305000 -456.06325 -456.06325 -6.1520441e-05 -4.9691797e-05 -4.6847488e-05 -8.8022038e-05 -456.06325 0 1305100 -456.06325 -456.06325 -1.3951811e-06 -1.0410535e-05 -9.6672867e-07 7.1917199e-06 -456.06325 0 1305200 -456.06325 -456.06325 2.5714229e-09 -1.617727e-09 5.364315e-09 3.9676807e-09 -456.06325 0 1305228 -456.06325 -456.06325 8.1911318e-08 1.7647764e-07 1.0053944e-07 -3.128312e-08 -456.06325 0 Loop time of 8.18961 on 1 procs for 818 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.059487132 -456.063245626 -456.063245626 Force two-norm initial, final = 1.23617 1.68971e-10 Force max component initial, final = 1.09851 1.44401e-10 Final line search alpha, max atom move = 1 1.44401e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7216 | 6.7216 | 6.7216 | 0.0 | 82.07 Neigh | 0.38976 | 0.38976 | 0.38976 | 0.0 | 4.76 Comm | 0.37534 | 0.37534 | 0.37534 | 0.0 | 4.58 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0016208 | 0.0016208 | 0.0016208 | 0.0 | 0.02 Other | | 0.701 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25105 ave 25105 max 25105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25105 Ave neighs/atom = 216.422 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305228 -456.18797 -456.18797 -388.93923 595.33539 -348.55409 -1413.599 -456.18797 0 1305300 -456.19204 -456.19204 -70.079773 -121.8047 -107.34192 18.907302 -456.19204 0 1305400 -456.19223 -456.19223 5.8721658 2.72478 12.143819 2.7478979 -456.19223 0 1305500 -456.19223 -456.19223 3.0603645 1.3830351 5.5590304 2.2390279 -456.19223 0 1305600 -456.19224 -456.19224 -0.99860923 -2.431364 -0.17502601 -0.38943765 -456.19224 0 1305667 -456.19224 -456.19224 0.033655283 0.019825085 -0.11049262 0.19163338 -456.19224 0 Loop time of 4.77846 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 = -456.187973753 -456.192235129 -456.192235129 Force two-norm initial, final = 1.33387 0.000187974 Force max component initial, final = 1.15688 0.000156847 Final line search alpha, max atom move = 1 0.000156847 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8196 | 3.8196 | 3.8196 | 0.0 | 79.93 Neigh | 0.60197 | 0.60197 | 0.60197 | 0.0 | 12.60 Comm | 0.12897 | 0.12897 | 0.12897 | 0.0 | 2.70 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.02 Other | | 0.2268 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305667 -456.31773 -456.31773 -262.54255 723.92439 -262.93582 -1248.6162 -456.31773 0 1305700 -456.32123 -456.32123 2.5478854 -12.238557 -31.186016 51.068228 -456.32123 0 1305800 -456.32152 -456.32152 -16.541154 11.167773 -20.499767 -40.291467 -456.32152 0 1305900 -456.32152 -456.32152 0.88057468 0.52177683 1.0910256 1.0289216 -456.32152 0 1306000 -456.32152 -456.32152 -0.2019475 -0.93400664 -0.40443153 0.73259565 -456.32152 0 1306100 -456.32152 -456.32152 -0.16677155 -0.26921736 -0.94501189 0.71391461 -456.32152 0 1306200 -456.32152 -456.32152 0.078083242 0.071102646 0.0946244 0.06852268 -456.32152 0 1306300 -456.32152 -456.32152 0.0042595352 -0.054817643 0.057613019 0.0099832302 -456.32152 0 1306307 -456.32152 -456.32152 0.035658276 -0.013380591 0.087727559 0.032627859 -456.32152 0 Loop time of 6.46693 on 1 procs for 640 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 = -456.317730654 -456.321524216 -456.321524216 Force two-norm initial, final = 1.24707 7.99752e-05 Force max component initial, final = 1.0216 7.17736e-05 Final line search alpha, max atom move = 1 7.17736e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3937 | 5.3937 | 5.3937 | 0.0 | 83.40 Neigh | 0.39302 | 0.39302 | 0.39302 | 0.0 | 6.08 Comm | 0.23055 | 0.23055 | 0.23055 | 0.0 | 3.57 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.02 Other | | 0.4481 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306307 -456.4368 -456.4368 -270.74652 600.22932 -269.43297 -1143.0359 -456.4368 0 1306400 -456.44001 -456.44001 -9.9788488 22.170347 -40.796783 -11.31011 -456.44001 0 1306500 -456.44003 -456.44003 1.2926457 5.0589353 2.0449095 -3.2259076 -456.44003 0 1306600 -456.44003 -456.44003 -0.86989456 -2.7456213 -0.055384158 0.19132172 -456.44003 0 1306700 -456.44004 -456.44004 0.41457225 0.63024108 0.12783637 0.48563931 -456.44004 0 1306778 -456.44004 -456.44004 -0.026467114 -0.015793095 -0.005695575 -0.057912672 -456.44004 0 Loop time of 4.88113 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 = -456.436801313 -456.440035179 -456.440035179 Force two-norm initial, final = 1.1234 5.29236e-05 Force max component initial, final = 0.935034 4.73802e-05 Final line search alpha, max atom move = 1 4.73802e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8961 | 3.8961 | 3.8961 | 0.0 | 79.82 Neigh | 0.39033 | 0.39033 | 0.39033 | 0.0 | 8.00 Comm | 0.11189 | 0.11189 | 0.11189 | 0.0 | 2.29 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.02 Other | | 0.4817 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306778 -456.53333 -456.53333 -286.02346 578.6734 -264.90413 -1171.8396 -456.53333 0 1306800 -456.5355 -456.5355 314.10714 161.23302 312.4751 468.61332 -456.5355 0 1306900 -456.53595 -456.53595 -6.3893272 -12.52186 -4.9896248 -1.6564964 -456.53595 0 1307000 -456.53596 -456.53596 -0.76415913 -3.8378206 -0.019639204 1.5649824 -456.53596 0 1307100 -456.53596 -456.53596 1.6269246 0.045721565 2.6196899 2.2153623 -456.53596 0 1307200 -456.53596 -456.53596 -0.21085534 -0.62203706 -0.073894521 0.063365561 -456.53596 0 1307300 -456.53596 -456.53596 -0.089432537 -0.12577524 0.14961232 -0.2921347 -456.53596 0 1307400 -456.53596 -456.53596 -0.035403833 -0.11211274 0.03561677 -0.029715529 -456.53596 0 1307500 -456.53596 -456.53596 -0.17496119 -0.27047024 -0.22893928 -0.025474049 -456.53596 0 1307600 -456.53596 -456.53596 2.2691518e-05 -0.00013604244 0.00042381427 -0.00021969727 -456.53596 0 1307700 -456.53596 -456.53596 1.8346647e-06 2.2917456e-06 1.975262e-06 1.2369867e-06 -456.53596 0 1307800 -456.53596 -456.53596 4.3870827e-08 4.6361684e-09 8.2253465e-08 4.4722847e-08 -456.53596 0 1307810 -456.53596 -456.53596 5.4771959e-09 1.0178216e-08 1.3008648e-08 -6.7552766e-09 -456.53596 0 Loop time of 10.1835 on 1 procs for 1032 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.533329513 -456.53595952 -456.53595952 Force two-norm initial, final = 1.12142 1.76098e-11 Force max component initial, final = 0.958431 1.06392e-11 Final line search alpha, max atom move = 1 1.06392e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3143 | 8.3143 | 8.3143 | 0.0 | 81.65 Neigh | 0.37651 | 0.37651 | 0.37651 | 0.0 | 3.70 Comm | 0.22664 | 0.22664 | 0.22664 | 0.0 | 2.23 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.00 Modify | 0.0020471 | 0.0020471 | 0.0020471 | 0.0 | 0.02 Other | | 1.264 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307810 -456.59726 -456.59726 -92.886908 647.93955 -170.47934 -756.12093 -456.59726 0 1307900 -456.59849 -456.59849 2.151846 -4.6649505 27.550333 -16.429845 -456.59849 0 1308000 -456.59852 -456.59852 -0.50883147 -3.537127 -1.7343467 3.7449793 -456.59852 0 1308100 -456.59852 -456.59852 0.7807613 -0.63012427 4.5226598 -1.5502516 -456.59852 0 1308200 -456.59852 -456.59852 -0.92393797 -0.20151299 -1.6736806 -0.89662033 -456.59852 0 1308300 -456.59852 -456.59852 -0.014450626 -0.0095799736 -0.039799244 0.0060273394 -456.59852 0 1308400 -456.59852 -456.59852 -0.00019212374 -6.6365072e-05 -0.00069113011 0.00018112397 -456.59852 0 1308500 -456.59852 -456.59852 -1.158262e-05 -2.9507622e-06 -4.6444042e-05 1.4646943e-05 -456.59852 0 1308542 -456.59852 -456.59852 -4.6849354e-08 2.6687081e-07 -3.3887256e-07 -6.8546307e-08 -456.59852 0 Loop time of 7.38194 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 = -456.59726168 -456.598524966 -456.598524966 Force two-norm initial, final = 0.843216 1.5886e-09 Force max component initial, final = 0.618312 3.67772e-10 Final line search alpha, max atom move = 1 3.67772e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7733 | 5.7733 | 5.7733 | 0.0 | 78.21 Neigh | 0.50324 | 0.50324 | 0.50324 | 0.0 | 6.82 Comm | 0.24032 | 0.24032 | 0.24032 | 0.0 | 3.26 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.021841 | 0.021841 | 0.021841 | 0.0 | 0.30 Other | | 0.843 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 85 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308542 -456.61878 -456.61878 85.792201 359.53471 -63.362242 -38.795864 -456.61878 0 1308600 -456.61887 -456.61887 2.8777076 -0.83656636 2.3391463 7.130543 -456.61887 0 1308700 -456.61887 -456.61887 5.6232983 13.212907 -0.20553512 3.8625235 -456.61887 0 1308800 -456.61887 -456.61887 -0.017359149 0.022204446 -0.17457505 0.10029316 -456.61887 0 1308900 -456.61887 -456.61887 1.5245798e-05 0.0019354656 -0.001849514 -4.021427e-05 -456.61887 0 1309000 -456.61887 -456.61887 -1.2734067e-08 1.5015753e-06 -1.4805613e-06 -5.9216179e-08 -456.61887 0 1309024 -456.61887 -456.61887 3.9761055e-08 4.9546604e-08 2.6090008e-08 4.3646553e-08 -456.61887 0 Loop time of 4.63579 on 1 procs for 482 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 = -456.618775191 -456.618870601 -456.618870601 Force two-norm initial, final = 0.30549 6.75192e-11 Force max component initial, final = 0.293989 4.05105e-11 Final line search alpha, max atom move = 1 4.05105e-11 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8755 | 3.8755 | 3.8755 | 0.0 | 83.60 Neigh | 0.076209 | 0.076209 | 0.076209 | 0.0 | 1.64 Comm | 0.17718 | 0.17718 | 0.17718 | 0.0 | 3.82 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.021257 | 0.021257 | 0.021257 | 0.0 | 0.46 Other | | 0.4854 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309024 -456.59399 -456.59399 144.47545 -3.3533726 -65.788435 502.56817 -456.59399 0 1309100 -456.59433 -456.59433 10.562517 11.232096 -2.6965739 23.15203 -456.59433 0 1309200 -456.59434 -456.59434 -2.7869153 -1.5063601 -6.2785402 -0.57584553 -456.59434 0 1309300 -456.59434 -456.59434 -0.75769169 -1.5325748 1.9158344 -2.6563346 -456.59434 0 1309400 -456.59434 -456.59434 -0.29751668 -0.2089983 -0.30050641 -0.38304532 -456.59434 0 1309500 -456.59434 -456.59434 -0.0041139287 -0.0040002825 -0.0060006844 -0.0023408192 -456.59434 0 1309600 -456.59434 -456.59434 -0.0066209594 -0.0078102794 -0.013232853 0.0011802539 -456.59434 0 1309700 -456.59434 -456.59434 -0.00038369162 0.0010146396 -0.0015503708 -0.00061534369 -456.59434 0 1309800 -456.59434 -456.59434 3.4703282e-06 1.9606164e-05 -1.2566201e-05 3.3710219e-06 -456.59434 0 1309900 -456.59434 -456.59434 1.3108335e-08 3.2816456e-09 1.7511858e-08 1.8531501e-08 -456.59434 0 1310000 -456.59434 -456.59434 9.3455087e-09 3.9346572e-09 2.0939797e-08 3.1620717e-09 -456.59434 0 1310041 -456.59434 -456.59434 -4.8075093e-10 1.9178704e-09 -6.4649836e-09 3.1048605e-09 -456.59434 0 Loop time of 9.85117 on 1 procs for 1017 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.593991126 -456.594344728 -456.594344728 Force two-norm initial, final = 0.422859 9.20108e-12 Force max component initial, final = 0.410965 5.28718e-12 Final line search alpha, max atom move = 1 5.28718e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3296 | 8.3296 | 8.3296 | 0.0 | 84.55 Neigh | 0.27985 | 0.27985 | 0.27985 | 0.0 | 2.84 Comm | 0.29799 | 0.29799 | 0.29799 | 0.0 | 3.02 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.0020068 | 0.0020068 | 0.0020068 | 0.0 | 0.02 Other | | 0.9413 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 Neighbor list builds = 57 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310041 -456.52508 -456.52508 44.216133 -339.21734 -116.38703 588.25276 -456.52508 0 1310100 -456.52607 -456.52607 -4.3718955 -8.6014548 -3.3869922 -1.1272396 -456.52607 0 1310200 -456.52609 -456.52609 0.36905432 0.14255305 -0.26832725 1.2329372 -456.52609 0 1310300 -456.52609 -456.52609 -0.36251815 -1.1425617 0.70336449 -0.64835726 -456.52609 0 1310400 -456.52609 -456.52609 0.083498475 0.082618928 0.23751716 -0.069640665 -456.52609 0 1310500 -456.52609 -456.52609 0.085663425 0.16257786 0.12652897 -0.032116558 -456.52609 0 1310581 -456.52609 -456.52609 0.015715167 0.02869324 0.022890403 -0.0044381427 -456.52609 0 Loop time of 5.2916 on 1 procs for 540 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 = -456.525083238 -456.526092464 -456.526092464 Force two-norm initial, final = 0.592825 3.21769e-05 Force max component initial, final = 0.481072 2.34692e-05 Final line search alpha, max atom move = 1 2.34692e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3693 | 4.3693 | 4.3693 | 0.0 | 82.57 Neigh | 0.18335 | 0.18335 | 0.18335 | 0.0 | 3.46 Comm | 0.20268 | 0.20268 | 0.20268 | 0.0 | 3.83 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.02 Other | | 0.535 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310581 -456.4189 -456.4189 341.58182 -339.40649 -15.60282 1379.7548 -456.4189 0 1310600 -456.42174 -456.42174 42.714833 47.766675 48.839748 31.538076 -456.42174 0 1310700 -456.42226 -456.42226 5.0893691 2.3350495 13.683776 -0.75071865 -456.42226 0 1310800 -456.42227 -456.42227 -0.64748546 0.012591196 -0.61464149 -1.3404061 -456.42227 0 1310900 -456.42227 -456.42227 0.01337105 -0.0070357492 0.077051898 -0.029902998 -456.42227 0 1311000 -456.42227 -456.42227 0.097434005 0.049714966 0.12348577 0.11910128 -456.42227 0 1311100 -456.42227 -456.42227 0.00012057048 0.00022155462 2.8473122e-05 0.00011168368 -456.42227 0 1311116 -456.42227 -456.42227 3.8888384e-05 4.0551295e-06 1.4663758e-05 9.7946265e-05 -456.42227 0 Loop time of 5.4742 on 1 procs for 535 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 = -456.418900468 -456.422266782 -456.422266782 Force two-norm initial, final = 1.20195 8.31877e-08 Force max component initial, final = 1.1284 8.00903e-08 Final line search alpha, max atom move = 1 8.00903e-08 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4771 | 4.4771 | 4.4771 | 0.0 | 81.79 Neigh | 0.38612 | 0.38612 | 0.38612 | 0.0 | 7.05 Comm | 0.14819 | 0.14819 | 0.14819 | 0.0 | 2.71 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.02 Other | | 0.4615 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311116 -456.28683 -456.28683 338.05417 -457.5601 52.74468 1418.9779 -456.28683 0 1311200 -456.29133 -456.29133 -30.790599 -0.11319805 -117.80172 25.543125 -456.29133 0 1311300 -456.2915 -456.2915 2.1446221 21.623171 -1.2291177 -13.960187 -456.2915 0 1311400 -456.29152 -456.29152 2.440835 -0.24117895 4.8113294 2.7523547 -456.29152 0 1311500 -456.29152 -456.29152 -0.34477053 0.17822514 -0.68622822 -0.52630849 -456.29152 0 1311600 -456.29152 -456.29152 1.1067816 -0.36211267 2.373877 1.3085804 -456.29152 0 1311700 -456.29152 -456.29152 0.034135501 -0.11364989 -0.045016119 0.26107251 -456.29152 0 1311800 -456.29152 -456.29152 0.0020099016 -0.0046648716 0.0019442371 0.0087503392 -456.29152 0 1311811 -456.29152 -456.29152 -0.0029837125 -0.0026394424 -0.001045352 -0.0052663432 -456.29152 0 Loop time of 7.58474 on 1 procs for 695 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.286828851 -456.291517676 -456.291517676 Force two-norm initial, final = 1.2773 5.60642e-06 Force max component initial, final = 1.16071 4.30712e-06 Final line search alpha, max atom move = 1 4.30712e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7978 | 5.7978 | 5.7978 | 0.0 | 76.44 Neigh | 1.0033 | 1.0033 | 1.0033 | 0.0 | 13.23 Comm | 0.22585 | 0.22585 | 0.22585 | 0.0 | 2.98 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0013654 | 0.0013654 | 0.0013654 | 0.0 | 0.02 Other | | 0.5562 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 196 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311811 -456.13994 -456.13994 342.80096 -591.7302 94.400682 1525.7324 -456.13994 0 1311900 -456.14569 -456.14569 -17.403031 -59.881498 -33.282986 40.955391 -456.14569 0 1312000 -456.14574 -456.14574 -3.8991046 -7.3113653 0.3189819 -4.7049303 -456.14574 0 1312100 -456.14575 -456.14575 -0.0040373628 0.10679371 -0.39640854 0.27750274 -456.14575 0 1312200 -456.14575 -456.14575 0.049826436 0.11478698 0.065408702 -0.030716372 -456.14575 0 1312300 -456.14575 -456.14575 -0.00019612083 0.001656426 -0.0027258026 0.00048101417 -456.14575 0 1312307 -456.14575 -456.14575 9.9410272e-06 0.00011501272 5.6785347e-05 -0.00014197499 -456.14575 0 Loop time of 5.18145 on 1 procs for 496 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 = -456.139942104 -456.145746356 -456.145746356 Force two-norm initial, final = 1.40499 2.61405e-07 Force max component initial, final = 1.24836 1.16145e-07 Final line search alpha, max atom move = 1 1.16145e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2553 | 4.2553 | 4.2553 | 0.0 | 82.13 Neigh | 0.47735 | 0.47735 | 0.47735 | 0.0 | 9.21 Comm | 0.13095 | 0.13095 | 0.13095 | 0.0 | 2.53 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.02 Other | | 0.3167 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312307 -455.9899 -455.9899 354.97192 -641.31979 114.70531 1591.5303 -455.9899 0 1312400 -455.99539 -455.99539 -8.721246 -8.5703725 -4.5855537 -13.007812 -455.99539 0 1312500 -455.99542 -455.99542 -0.38397501 0.24516057 -3.0174815 1.6203959 -455.99542 0 1312600 -455.99542 -455.99542 -0.18905726 0.066733323 -0.19201517 -0.44188994 -455.99542 0 1312700 -455.99542 -455.99542 0.69815136 0.83944207 -0.37027307 1.6252851 -455.99542 0 1312800 -455.99542 -455.99542 -0.013735062 -0.076510883 -0.027236158 0.062541854 -455.99542 0 1312900 -455.99542 -455.99542 -0.00034174001 -0.00013583341 -0.00021559855 -0.00067378807 -455.99542 0 1313000 -455.99542 -455.99542 -7.5997084e-06 7.0360263e-05 2.006958e-05 -0.00011322897 -455.99542 0 1313057 -455.99542 -455.99542 -6.0624331e-08 -5.9402129e-07 -2.0026013e-06 2.4147496e-06 -455.99542 0 Loop time of 7.27647 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.989896304 -455.995419801 -455.995419801 Force two-norm initial, final = 1.47201 3.26182e-09 Force max component initial, final = 1.30255 1.976e-09 Final line search alpha, max atom move = 1 1.976e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0802 | 6.0802 | 6.0802 | 0.0 | 83.56 Neigh | 0.24297 | 0.24297 | 0.24297 | 0.0 | 3.34 Comm | 0.24245 | 0.24245 | 0.24245 | 0.0 | 3.33 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.0015085 | 0.0015085 | 0.0015085 | 0.0 | 0.02 Other | | 0.709 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313057 -455.84413 -455.84413 317.98857 -711.34485 116.14725 1549.1633 -455.84413 0 1313100 -455.84903 -455.84903 -225.33555 -322.24647 -53.271242 -300.48894 -455.84903 0 1313200 -455.84924 -455.84924 -5.5290105 -5.2854662 -2.1531562 -9.1484091 -455.84924 0 1313300 -455.84924 -455.84924 -0.76650428 -1.8719175 -2.5097927 2.0821974 -455.84924 0 1313400 -455.84924 -455.84924 0.4270714 0.38449178 -0.44970963 1.3464321 -455.84924 0 1313500 -455.84924 -455.84924 0.043871541 0.048654484 0.036774311 0.046185827 -455.84924 0 1313600 -455.84924 -455.84924 0.0014515083 0.0041956437 -0.00027211632 0.00043099745 -455.84924 0 1313700 -455.84924 -455.84924 4.314081e-05 0.0001363678 0.00010147444 -0.00010841981 -455.84924 0 1313800 -455.84924 -455.84924 -5.5407709e-07 -4.5420543e-08 -9.8561526e-07 -6.3119548e-07 -455.84924 0 1313890 -455.84924 -455.84924 -1.0211756e-09 1.1560661e-09 -1.554787e-08 1.1328278e-08 -455.84924 0 Loop time of 8.05794 on 1 procs for 833 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.84413086 -455.849242629 -455.849242629 Force two-norm initial, final = 1.45898 2.30145e-11 Force max component initial, final = 1.26816 1.27291e-11 Final line search alpha, max atom move = 1 1.27291e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.946 | 6.946 | 6.946 | 0.0 | 86.20 Neigh | 0.16126 | 0.16126 | 0.16126 | 0.0 | 2.00 Comm | 0.20589 | 0.20589 | 0.20589 | 0.0 | 2.56 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0017042 | 0.0017042 | 0.0017042 | 0.0 | 0.02 Other | | 0.7427 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 47 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313890 -455.71084 -455.71084 326.07817 -578.12626 115.88023 1440.4805 -455.71084 0 1313900 -455.71423 -455.71423 40.599977 1.1977839 9.350028 111.25212 -455.71423 0 1314000 -455.71513 -455.71513 5.3490402 -38.833406 23.740816 31.139711 -455.71513 0 1314100 -455.71514 -455.71514 -1.8337122 -0.61860968 -1.8926881 -2.9898388 -455.71514 0 1314200 -455.71514 -455.71514 -0.50594848 -1.9532631 -1.5134233 1.948841 -455.71514 0 1314300 -455.71514 -455.71514 0.021419244 0.0036622765 -0.026376864 0.08697232 -455.71514 0 1314400 -455.71514 -455.71514 -0.0039964566 -0.047107448 0.10703658 -0.071918497 -455.71514 0 1314414 -455.71514 -455.71514 0.012585102 -0.0047592956 0.003297892 0.039216708 -455.71514 0 Loop time of 5.34479 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 = -455.71083506 -455.715143632 -455.715143632 Force two-norm initial, final = 1.33042 4.10239e-05 Force max component initial, final = 1.17945 3.21068e-05 Final line search alpha, max atom move = 1 3.21068e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.074 | 4.074 | 4.074 | 0.0 | 76.22 Neigh | 0.42989 | 0.42989 | 0.42989 | 0.0 | 8.04 Comm | 0.27391 | 0.27391 | 0.27391 | 0.0 | 5.12 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.021474 | 0.021474 | 0.021474 | 0.0 | 0.40 Other | | 0.5452 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24984 ave 24984 max 24984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24984 Ave neighs/atom = 215.379 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314414 -455.59674 -455.59674 285.58349 -499.81411 106.14224 1250.4223 -455.59674 0 1314500 -455.59992 -455.59992 20.33735 27.503876 -32.898043 66.406216 -455.59992 0 1314600 -455.59994 -455.59994 -1.0939445 -0.64117689 -1.300887 -1.3397696 -455.59994 0 1314700 -455.59994 -455.59994 -1.8093369 -2.8520761 -1.2343215 -1.3416132 -455.59994 0 1314800 -455.59994 -455.59994 0.24586615 0.36729894 0.22698399 0.14331553 -455.59994 0 1314900 -455.59994 -455.59994 0.0066171616 0.072171291 0.0057283173 -0.058048124 -455.59994 0 1315000 -455.59994 -455.59994 0.00015383813 0.001736438 -0.001756913 0.00048198937 -455.59994 0 1315100 -455.59994 -455.59994 3.8993726e-07 1.8426207e-06 -1.6487598e-06 9.7595086e-07 -455.59994 0 1315189 -455.59994 -455.59994 -3.3421106e-07 5.9037465e-07 -3.7703473e-07 -1.2159731e-06 -455.59994 0 Loop time of 7.54423 on 1 procs for 775 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.596741522 -455.599938719 -455.599938719 Force two-norm initial, final = 1.154 1.16287e-09 Force max component initial, final = 1.02406 9.95762e-10 Final line search alpha, max atom move = 1 9.95762e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.226 | 6.226 | 6.226 | 0.0 | 82.53 Neigh | 0.20306 | 0.20306 | 0.20306 | 0.0 | 2.69 Comm | 0.3668 | 0.3668 | 0.3668 | 0.0 | 4.86 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.03826 | 0.03826 | 0.03826 | 0.0 | 0.51 Other | | 0.7099 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24983 ave 24983 max 24983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24983 Ave neighs/atom = 215.371 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315189 -455.50443 -455.50443 208.06514 -465.87293 89.580804 1000.4875 -455.50443 0 1315200 -455.50602 -455.50602 -31.168142 -50.980951 -24.067219 -18.456258 -455.50602 0 1315300 -455.50644 -455.50644 -1.6635873 -18.323573 -1.45936 14.792171 -455.50644 0 1315400 -455.50645 -455.50645 -1.5147004 -1.5859394 -1.0011197 -1.9570422 -455.50645 0 1315500 -455.50645 -455.50645 -1.0279584 0.36010363 -2.1077848 -1.3361941 -455.50645 0 1315600 -455.50645 -455.50645 0.011876802 -0.13097195 0.010986158 0.1556162 -455.50645 0 1315700 -455.50645 -455.50645 0.0018258521 0.0068145904 0.0088982236 -0.010235258 -455.50645 0 1315800 -455.50645 -455.50645 3.2025367e-05 -7.350978e-05 0.00012267462 4.6911258e-05 -455.50645 0 1315900 -455.50645 -455.50645 3.2950363e-05 3.4163368e-05 3.4160084e-05 3.0527638e-05 -455.50645 0 1316000 -455.50645 -455.50645 1.9336109e-10 -1.1118551e-08 -3.5799443e-09 1.5278578e-08 -455.50645 0 1316076 -455.50645 -455.50645 4.9788003e-09 1.9881291e-09 -2.5851514e-09 1.5533423e-08 -455.50645 0 Loop time of 8.5565 on 1 procs for 887 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 = -455.504425151 -455.506452162 -455.506452162 Force two-norm initial, final = 0.943593 1.44838e-11 Force max component initial, final = 0.81953 1.27229e-11 Final line search alpha, max atom move = 1 1.27229e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1149 | 7.1149 | 7.1149 | 0.0 | 83.15 Neigh | 0.21382 | 0.21382 | 0.21382 | 0.0 | 2.50 Comm | 0.49872 | 0.49872 | 0.49872 | 0.0 | 5.83 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.018105 | 0.018105 | 0.018105 | 0.0 | 0.21 Other | | 0.7106 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24975 Ave neighs/atom = 215.302 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316076 -455.43695 -455.43695 185.53351 -293.37705 112.70072 737.27687 -455.43695 0 1316100 -455.43795 -455.43795 -49.658206 -74.260326 -74.662918 -0.051372242 -455.43795 0 1316200 -455.43804 -455.43804 1.164811 6.4641262 -0.42186209 -2.5478312 -455.43804 0 1316300 -455.43804 -455.43804 0.45957966 0.099508817 1.5166261 -0.23739588 -455.43804 0 1316400 -455.43804 -455.43804 0.44328019 0.47580658 0.36468484 0.48934915 -455.43804 0 1316500 -455.43804 -455.43804 0.088685893 0.063618949 0.056663354 0.14577538 -455.43804 0 1316506 -455.43804 -455.43804 -0.077091391 -0.064791255 -0.07381647 -0.092666449 -455.43804 0 Loop time of 4.2704 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 = -455.43695015 -455.438036338 -455.438036338 Force two-norm initial, final = 0.683435 0.000113703 Force max component initial, final = 0.604016 7.59149e-05 Final line search alpha, max atom move = 1 7.59149e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7139 | 3.7139 | 3.7139 | 0.0 | 86.97 Neigh | 0.14943 | 0.14943 | 0.14943 | 0.0 | 3.50 Comm | 0.1641 | 0.1641 | 0.1641 | 0.0 | 3.84 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.02 Other | | 0.2419 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24975 Ave neighs/atom = 215.302 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316506 -455.39674 -455.39674 125.09984 -150.56339 85.376107 440.48679 -455.39674 0 1316600 -455.39714 -455.39714 -3.4903761 -2.3129337 -4.3683776 -3.7898169 -455.39714 0 1316700 -455.39714 -455.39714 -0.68869555 -1.0388566 -0.91068923 -0.11654079 -455.39714 0 1316800 -455.39714 -455.39714 -1.4922214 -1.2299193 -1.265837 -1.9809079 -455.39714 0 1316900 -455.39714 -455.39714 -0.09463021 -0.80571922 -0.51396157 1.0357902 -455.39714 0 1317000 -455.39714 -455.39714 -0.1088679 -0.099480109 -0.16058925 -0.066534352 -455.39714 0 1317100 -455.39714 -455.39714 0.0082726178 -0.00020523878 -0.027128812 0.052151904 -455.39714 0 1317200 -455.39714 -455.39714 0.00069472002 0.001054744 0.0006876997 0.00034171634 -455.39714 0 1317300 -455.39714 -455.39714 -6.4864297e-08 2.3536696e-06 -2.1930163e-06 -3.5524629e-07 -455.39714 0 1317353 -455.39714 -455.39714 2.1088375e-08 2.0345408e-08 2.2733057e-08 2.0186659e-08 -455.39714 0 Loop time of 8.14956 on 1 procs for 847 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 = -455.39673919 -455.39714336 -455.39714336 Force two-norm initial, final = 0.403874 4.25058e-11 Force max component initial, final = 0.360917 1.86273e-11 Final line search alpha, max atom move = 1 1.86273e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8508 | 6.8508 | 6.8508 | 0.0 | 84.06 Neigh | 0.26021 | 0.26021 | 0.26021 | 0.0 | 3.19 Comm | 0.26716 | 0.26716 | 0.26716 | 0.0 | 3.28 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.0016954 | 0.0016954 | 0.0016954 | 0.0 | 0.02 Other | | 0.7694 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317353 -455.3845 -455.3845 126.53051 31.35032 131.96678 216.27444 -455.3845 0 1317400 -455.38456 -455.38456 0.33707536 -6.0352537 4.268027 2.7784528 -455.38456 0 1317500 -455.38456 -455.38456 -0.2954351 -1.816211 1.056607 -0.12670132 -455.38456 0 1317600 -455.38456 -455.38456 -0.02499476 0.00084468561 0.044785856 -0.12061482 -455.38456 0 1317700 -455.38456 -455.38456 0.0030203112 0.0040445785 0.0031765682 0.0018397868 -455.38456 0 1317800 -455.38456 -455.38456 7.1430658e-07 -1.1502796e-06 -1.7584995e-06 5.0516989e-06 -455.38456 0 1317900 -455.38456 -455.38456 -6.5070867e-09 6.9117813e-09 -1.9553652e-08 -6.8793891e-09 -455.38456 0 1317967 -455.38456 -455.38456 -1.7879004e-09 -2.5347758e-09 -1.450033e-09 -1.3788925e-09 -455.38456 0 Loop time of 5.87826 on 1 procs for 614 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 = -455.384495882 -455.384564657 -455.384564657 Force two-norm initial, final = 0.213235 3.57735e-12 Force max component initial, final = 0.177225 2.07727e-12 Final line search alpha, max atom move = 1 2.07727e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2233 | 5.2233 | 5.2233 | 0.0 | 88.86 Neigh | 0.11404 | 0.11404 | 0.11404 | 0.0 | 1.94 Comm | 0.11548 | 0.11548 | 0.11548 | 0.0 | 1.96 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 0.02 Other | | 0.424 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317967 -455.40102 -455.40102 -31.986828 149.60464 -118.83521 -126.72992 -455.40102 0 1318000 -455.40112 -455.40112 8.7730515 20.712924 22.792579 -17.186349 -455.40112 0 1318100 -455.40113 -455.40113 -0.40231316 -4.1645804 -1.8062788 4.7639197 -455.40113 0 1318200 -455.40113 -455.40113 -2.0327419 -3.4750939 -6.2133344 3.5902028 -455.40113 0 1318300 -455.40113 -455.40113 2.5134826 1.7479192 2.2282626 3.5642659 -455.40113 0 1318400 -455.40113 -455.40113 0.19498779 0.54510658 -0.31228497 0.35214177 -455.40113 0 1318500 -455.40113 -455.40113 0.013435093 0.025238744 -0.0008847387 0.015951273 -455.40113 0 1318600 -455.40113 -455.40113 0.00074657535 0.0011084283 0.00060227502 0.00052902269 -455.40113 0 1318639 -455.40113 -455.40113 -0.00032763892 -0.0002032772 -0.00017211303 -0.00060752654 -455.40113 0 Loop time of 6.71826 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 = -455.401022319 -455.401131655 -455.401131655 Force two-norm initial, final = 0.197481 8.28274e-07 Force max component initial, final = 0.122602 4.97872e-07 Final line search alpha, max atom move = 1 4.97872e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7699 | 5.7699 | 5.7699 | 0.0 | 85.88 Neigh | 0.30092 | 0.30092 | 0.30092 | 0.0 | 4.48 Comm | 0.14295 | 0.14295 | 0.14295 | 0.0 | 2.13 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0013142 | 0.0013142 | 0.0013142 | 0.0 | 0.02 Other | | 0.5029 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318639 -455.44564 -455.44564 -188.06729 206.92051 -91.942836 -679.17956 -455.44564 0 1318700 -455.44641 -455.44641 2.232244 9.8120116 64.098934 -67.214213 -455.44641 0 1318800 -455.44649 -455.44649 0.37873447 -2.8121343 4.8950739 -0.94673625 -455.44649 0 1318900 -455.4465 -455.4465 4.110497 5.9944245 1.9479505 4.3891159 -455.4465 0 1319000 -455.4465 -455.4465 -0.32894779 -1.0192037 -0.78694728 0.81930761 -455.4465 0 1319100 -455.4465 -455.4465 0.39861261 0.44773698 0.75136399 -0.0032631456 -455.4465 0 1319200 -455.4465 -455.4465 0.054648015 0.069465936 0.010309629 0.084168482 -455.4465 0 1319300 -455.4465 -455.4465 -0.091559077 -0.1756557 -0.05823516 -0.04078637 -455.4465 0 1319311 -455.4465 -455.4465 0.0082171136 -0.012557618 -0.0088794751 0.046088434 -455.4465 0 Loop time of 6.95402 on 1 procs for 672 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 = -455.445641511 -455.446502589 -455.446502589 Force two-norm initial, final = 0.604529 4.44748e-05 Force max component initial, final = 0.556578 3.777e-05 Final line search alpha, max atom move = 1 3.777e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5936 | 5.5936 | 5.5936 | 0.0 | 80.44 Neigh | 0.62354 | 0.62354 | 0.62354 | 0.0 | 8.97 Comm | 0.24428 | 0.24428 | 0.24428 | 0.0 | 3.51 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.021773 | 0.021773 | 0.021773 | 0.0 | 0.31 Other | | 0.4705 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 120 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319311 -455.51917 -455.51917 -250.77178 236.01044 -117.87305 -870.45272 -455.51917 0 1319400 -455.52086 -455.52086 1.6416707 -49.065903 30.523556 23.467359 -455.52086 0 1319500 -455.52093 -455.52093 1.237094 0.99439686 -5.5250713 8.2419566 -455.52093 0 1319600 -455.52093 -455.52093 -1.7437215 -3.4774725 1.9089552 -3.6626471 -455.52093 0 1319700 -455.52093 -455.52093 0.13078129 -0.51801825 0.28890391 0.62145822 -455.52093 0 1319800 -455.52093 -455.52093 0.18895128 0.10467675 0.30590147 0.15627562 -455.52093 0 1319900 -455.52093 -455.52093 0.00014160968 -0.00081945811 0.0033921856 -0.0021478984 -455.52093 0 1320000 -455.52093 -455.52093 -0.00022147298 -0.00031501369 -3.8249507e-05 -0.00031115573 -455.52093 0 1320100 -455.52093 -455.52093 9.3649282e-09 -5.8684148e-08 5.1144135e-08 3.5634798e-08 -455.52093 0 1320200 -455.52093 -455.52093 1.4216515e-08 1.4764091e-08 1.6481348e-08 1.1404105e-08 -455.52093 0 1320218 -455.52093 -455.52093 -1.5322899e-08 1.6181789e-08 -3.4545921e-08 -2.7604566e-08 -455.52093 0 Loop time of 8.82576 on 1 procs for 907 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 = -455.51916725 -455.520929143 -455.520929143 Force two-norm initial, final = 0.775551 3.94665e-11 Force max component initial, final = 0.713219 2.83005e-11 Final line search alpha, max atom move = 1 2.83005e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4921 | 7.4921 | 7.4921 | 0.0 | 84.89 Neigh | 0.28435 | 0.28435 | 0.28435 | 0.0 | 3.22 Comm | 0.39069 | 0.39069 | 0.39069 | 0.0 | 4.43 Output | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.00 Modify | 0.0018392 | 0.0018392 | 0.0018392 | 0.0 | 0.02 Other | | 0.6564 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 67 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320218 -455.61902 -455.61902 -274.47071 390.86679 -90.710946 -1123.568 -455.61902 0 1320300 -455.6215 -455.6215 -27.940144 -67.891936 -29.951772 14.023275 -455.6215 0 1320400 -455.62155 -455.62155 -1.0582079 -5.4060341 2.2665329 -0.035122416 -455.62155 0 1320500 -455.62156 -455.62156 -1.5144638 -2.1882684 0.62886622 -2.9839893 -455.62156 0 1320600 -455.62156 -455.62156 0.031858604 -0.090720196 -0.05829423 0.24459024 -455.62156 0 1320700 -455.62156 -455.62156 0.00069171726 -0.0041052355 0.0030492962 0.0031310911 -455.62156 0 1320800 -455.62156 -455.62156 4.6703092e-06 -1.942647e-05 3.9998684e-05 -6.5612871e-06 -455.62156 0 1320900 -455.62156 -455.62156 6.3035784e-08 -3.1929972e-08 2.4617776e-07 -2.5140431e-08 -455.62156 0 1321000 -455.62156 -455.62156 -1.1635371e-08 -2.7409812e-08 -5.3653003e-09 -2.1310008e-09 -455.62156 0 1321060 -455.62156 -455.62156 2.5908728e-10 3.7505318e-09 4.9268483e-10 -3.4659548e-09 -455.62156 0 Loop time of 8.36857 on 1 procs for 842 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.619024147 -455.621557054 -455.621557054 Force two-norm initial, final = 1.01625 5.20735e-12 Force max component initial, final = 0.920401 3.07137e-12 Final line search alpha, max atom move = 1 3.07137e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4989 | 6.4989 | 6.4989 | 0.0 | 77.66 Neigh | 0.44376 | 0.44376 | 0.44376 | 0.0 | 5.30 Comm | 0.32749 | 0.32749 | 0.32749 | 0.0 | 3.91 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.00 Modify | 0.0017161 | 0.0017161 | 0.0017161 | 0.0 | 0.02 Other | | 1.096 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321060 -455.73962 -455.73962 -283.61624 508.39085 -101.10536 -1258.1342 -455.73962 0 1321100 -455.74285 -455.74285 -63.625277 -144.52604 -55.663758 9.3139668 -455.74285 0 1321200 -455.74314 -455.74314 -18.199018 -13.828702 -72.247003 31.478652 -455.74314 0 1321300 -455.74315 -455.74315 -0.20970933 -0.062482405 -4.0946357 3.5279902 -455.74315 0 1321400 -455.74315 -455.74315 -0.44519345 0.21712266 -0.86543022 -0.6872728 -455.74315 0 1321500 -455.74315 -455.74315 0.004895285 0.0079164564 0.018080923 -0.011311524 -455.74315 0 1321552 -455.74315 -455.74315 -0.0042784155 -0.0070788313 -0.0082843352 0.00252792 -455.74315 0 Loop time of 5.03746 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.739620486 -455.743148848 -455.743148848 Force two-norm initial, final = 1.16298 1.99647e-05 Force max component initial, final = 1.03043 6.78387e-06 Final line search alpha, max atom move = 1 6.78387e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7307 | 3.7307 | 3.7307 | 0.0 | 74.06 Neigh | 0.40298 | 0.40298 | 0.40298 | 0.0 | 8.00 Comm | 0.2476 | 0.2476 | 0.2476 | 0.0 | 4.92 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.00 Modify | 0.021431 | 0.021431 | 0.021431 | 0.0 | 0.43 Other | | 0.6345 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321552 -455.87908 -455.87908 -321.89614 561.44356 -107.90341 -1419.2286 -455.87908 0 1321600 -455.88336 -455.88336 -15.877112 15.074785 -27.570436 -35.135686 -455.88336 0 1321700 -455.88358 -455.88358 2.6619645 4.0080952 -4.1788317 8.1566301 -455.88358 0 1321800 -455.88359 -455.88359 1.2473589 -3.4825003 6.1640314 1.0605457 -455.88359 0 1321900 -455.88359 -455.88359 -2.631006 -4.21979 -2.1007283 -1.5724998 -455.88359 0 1322000 -455.88359 -455.88359 -0.11535601 -0.22100905 -0.13148283 0.0064238389 -455.88359 0 1322100 -455.88359 -455.88359 -0.0068730843 -0.00029630318 -0.0058984032 -0.014424546 -455.88359 0 1322140 -455.88359 -455.88359 0.00050507642 -0.00017077892 -0.0006255117 0.0023115199 -455.88359 0 Loop time of 6.0838 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 = -455.879077621 -455.883589357 -455.883589357 Force two-norm initial, final = 1.30816 2.79229e-06 Force max component initial, final = 1.16209 1.89294e-06 Final line search alpha, max atom move = 1 1.89294e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7487 | 4.7487 | 4.7487 | 0.0 | 78.05 Neigh | 0.52469 | 0.52469 | 0.52469 | 0.0 | 8.62 Comm | 0.25433 | 0.25433 | 0.25433 | 0.0 | 4.18 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0011554 | 0.0011554 | 0.0011554 | 0.0 | 0.02 Other | | 0.5547 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25085 ave 25085 max 25085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25085 Ave neighs/atom = 216.25 Neighbor list builds = 106 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322140 -456.02996 -456.02996 -310.97048 597.58505 -32.042691 -1498.4538 -456.02996 0 1322200 -456.03483 -456.03483 -47.674425 27.937665 -138.10796 -32.852983 -456.03483 0 1322300 -456.03514 -456.03514 22.396793 11.710094 13.569806 41.910478 -456.03514 0 1322400 -456.03514 -456.03514 0.093772244 3.7240094 0.0044886012 -3.4471812 -456.03514 0 1322500 -456.03514 -456.03514 2.0103295 1.6463536 2.1919332 2.1927018 -456.03514 0 1322600 -456.03514 -456.03514 0.72280852 0.45724985 0.66027772 1.050898 -456.03514 0 1322700 -456.03515 -456.03515 -0.32708864 -0.62445042 0.20643339 -0.56324889 -456.03515 0 1322800 -456.03515 -456.03515 -0.57217616 -0.400495 -1.0115706 -0.30446288 -456.03515 0 1322900 -456.03515 -456.03515 -0.32363269 -0.024678775 -0.67574853 -0.27047078 -456.03515 0 1323000 -456.03515 -456.03515 -2.5331363e-05 0.00021136445 3.4704495e-05 -0.00032206303 -456.03515 0 1323045 -456.03515 -456.03515 2.5417195e-05 0.00025939952 -0.00021646285 3.3314913e-05 -456.03515 0 Loop time of 9.11027 on 1 procs for 905 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 = -456.029964839 -456.035145074 -456.035145074 Force two-norm initial, final = 1.37997 2.80844e-07 Force max component initial, final = 1.22668 2.1225e-07 Final line search alpha, max atom move = 1 2.1225e-07 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5408 | 7.5408 | 7.5408 | 0.0 | 82.77 Neigh | 0.56002 | 0.56002 | 0.56002 | 0.0 | 6.15 Comm | 0.25172 | 0.25172 | 0.25172 | 0.0 | 2.76 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0017579 | 0.0017579 | 0.0017579 | 0.0 | 0.02 Other | | 0.7556 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 114 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323045 -456.18407 -456.18407 -314.22562 522.36239 -23.325917 -1441.7133 -456.18407 0 1323100 -456.18915 -456.18915 -19.908212 -40.01306 -33.344376 13.6328 -456.18915 0 1323200 -456.18943 -456.18943 -8.1516486 -13.23904 -7.9317444 -3.2841619 -456.18943 0 1323300 -456.18944 -456.18944 -0.46690552 -1.3325289 0.850435 -0.91862264 -456.18944 0 1323400 -456.18944 -456.18944 0.16712754 -0.10125551 0.30081671 0.30182142 -456.18944 0 1323500 -456.18944 -456.18944 -0.088968693 -0.22737485 0.091996744 -0.13152797 -456.18944 0 1323515 -456.18944 -456.18944 0.014531018 0.017240143 0.014341351 0.012011561 -456.18944 0 Loop time of 5.13089 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 = -456.184068663 -456.189436594 -456.189436594 Force two-norm initial, final = 1.3185 3.0158e-05 Force max component initial, final = 1.17993 1.4103e-05 Final line search alpha, max atom move = 1 1.4103e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1026 | 4.1026 | 4.1026 | 0.0 | 79.96 Neigh | 0.61075 | 0.61075 | 0.61075 | 0.0 | 11.90 Comm | 0.14815 | 0.14815 | 0.14815 | 0.0 | 2.89 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.02 Other | | 0.2682 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323515 -456.33137 -456.33137 -297.84475 593.74698 -80.232997 -1407.0482 -456.33137 0 1323600 -456.33607 -456.33607 -2.0578702 -47.838286 63.591522 -21.926847 -456.33607 0 1323700 -456.33613 -456.33613 1.9515437 4.0442965 4.6920392 -2.8817044 -456.33613 0 1323800 -456.33613 -456.33613 -2.0448682 -2.3035145 -2.3933192 -1.4377708 -456.33613 0 1323900 -456.33613 -456.33613 -0.031522426 -0.17887545 0.0027203148 0.081587857 -456.33613 0 1324000 -456.33613 -456.33613 -0.017847216 -0.02527992 -0.0030730698 -0.025188657 -456.33613 0 1324100 -456.33613 -456.33613 -0.0015034381 -0.0030012586 -0.0008559377 -0.00065311798 -456.33613 0 1324200 -456.33613 -456.33613 -3.68531e-05 -8.2599353e-05 -0.00017000055 0.00014204061 -456.33613 0 1324288 -456.33613 -456.33613 1.1629765e-08 5.5265527e-09 1.9045807e-08 1.0316935e-08 -456.33613 0 Loop time of 7.74892 on 1 procs for 773 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 = -456.33136811 -456.336133604 -456.336133604 Force two-norm initial, final = 1.30817 1.56118e-10 Force max component initial, final = 1.15127 4.22225e-11 Final line search alpha, max atom move = 1 4.22225e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3062 | 6.3062 | 6.3062 | 0.0 | 81.38 Neigh | 0.51252 | 0.51252 | 0.51252 | 0.0 | 6.61 Comm | 0.26769 | 0.26769 | 0.26769 | 0.0 | 3.45 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0015306 | 0.0015306 | 0.0015306 | 0.0 | 0.02 Other | | 0.6607 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 Neighbor list builds = 92 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324288 -456.45873 -456.45873 -254.71491 485.44326 -46.082503 -1203.5055 -456.45873 0 1324300 -456.46141 -456.46141 -148.79671 -213.65764 -17.696294 -215.03618 -456.46141 0 1324400 -456.46228 -456.46228 8.1483864 14.172085 7.2312025 3.0418718 -456.46228 0 1324500 -456.46229 -456.46229 2.4802456 5.3116289 3.5904858 -1.4613779 -456.46229 0 1324600 -456.4623 -456.4623 0.1469132 1.1489333 0.65465266 -1.3628464 -456.4623 0 1324700 -456.4623 -456.4623 0.26911408 0.43533376 0.28958691 0.082421562 -456.4623 0 1324800 -456.4623 -456.4623 -0.10733356 -0.021907553 0.19290127 -0.4929944 -456.4623 0 1324900 -456.4623 -456.4623 0.0016761314 -0.0027539139 -0.0038969853 0.011679294 -456.4623 0 1325000 -456.4623 -456.4623 -0.030533855 -0.031543236 -0.032458599 -0.027599729 -456.4623 0 1325100 -456.4623 -456.4623 -6.4608692e-06 -2.5568258e-06 -1.0474268e-05 -6.3515136e-06 -456.4623 0 1325163 -456.4623 -456.4623 6.398611e-09 2.0382419e-08 9.4487993e-09 -1.0635385e-08 -456.4623 0 Loop time of 8.65672 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.458727822 -456.4622954 -456.4622954 Force two-norm initial, final = 1.11228 2.32081e-11 Force max component initial, final = 0.984533 1.66673e-11 Final line search alpha, max atom move = 1 1.66673e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9637 | 6.9637 | 6.9637 | 0.0 | 80.44 Neigh | 0.42121 | 0.42121 | 0.42121 | 0.0 | 4.87 Comm | 0.41058 | 0.41058 | 0.41058 | 0.0 | 4.74 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.021994 | 0.021994 | 0.021994 | 0.0 | 0.25 Other | | 0.8389 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325163 -456.55465 -456.55465 30.96086 569.45432 63.771083 -540.34282 -456.55465 0 1325200 -456.55618 -456.55618 -32.296762 -29.539375 -49.96598 -17.38493 -456.55618 0 1325300 -456.55634 -456.55634 6.4028163 4.1829398 13.908475 1.1170337 -456.55634 0 1325400 -456.55635 -456.55635 -0.6996923 -1.4850145 -0.49639288 -0.11766957 -456.55635 0 1325500 -456.55635 -456.55635 -0.071890527 -0.81266901 -0.48214045 1.0791379 -456.55635 0 1325600 -456.55635 -456.55635 -0.04991647 -0.062903541 -0.04631155 -0.040534318 -456.55635 0 1325700 -456.55635 -456.55635 0.011196776 -0.00050303383 0.021910704 0.012182657 -456.55635 0 1325800 -456.55635 -456.55635 0.0001290928 0.00042476257 -0.00018307399 0.00014558982 -456.55635 0 1325834 -456.55635 -456.55635 0.001119736 0.0014091068 0.0015221716 0.00042792968 -456.55635 0 Loop time of 6.73767 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 = -456.554651409 -456.556347996 -456.556347996 Force two-norm initial, final = 0.685209 1.74051e-06 Force max component initial, final = 0.465768 1.24499e-06 Final line search alpha, max atom move = 1 1.24499e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4526 | 5.4526 | 5.4526 | 0.0 | 80.93 Neigh | 0.46199 | 0.46199 | 0.46199 | 0.0 | 6.86 Comm | 0.25782 | 0.25782 | 0.25782 | 0.0 | 3.83 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.0013218 | 0.0013218 | 0.0013218 | 0.0 | 0.02 Other | | 0.5636 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 90 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325834 -456.61072 -456.61072 76.20519 300.11557 98.962332 -170.46234 -456.61072 0 1325900 -456.61117 -456.61117 -0.015428657 -5.963176 12.405262 -6.4883722 -456.61117 0 1326000 -456.61118 -456.61118 0.11244036 4.3564781 -3.3569782 -0.66217888 -456.61118 0 1326100 -456.61118 -456.61118 1.1078512 1.0896265 2.6393755 -0.40544853 -456.61118 0 1326200 -456.61118 -456.61118 0.10812058 0.077271098 -0.12266986 0.3697605 -456.61118 0 1326300 -456.61118 -456.61118 4.5388075e-05 0.00026060411 -0.00048453564 0.00036009576 -456.61118 0 1326400 -456.61118 -456.61118 1.5750886e-07 1.8244986e-07 -5.0235079e-08 3.4031181e-07 -456.61118 0 1326500 -456.61118 -456.61118 1.7209599e-08 -1.8480848e-08 7.3248887e-08 -3.1392416e-09 -456.61118 0 1326600 -456.61118 -456.61118 2.9033163e-09 -3.23553e-09 -1.4904823e-08 2.6850302e-08 -456.61118 0 1326620 -456.61118 -456.61118 -1.4504541e-09 -4.3110184e-09 -9.350309e-09 9.3099651e-09 -456.61118 0 Loop time of 7.58859 on 1 procs for 786 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.610724789 -456.611178229 -456.611178229 Force two-norm initial, final = 0.321732 1.35872e-11 Force max component initial, final = 0.245454 7.64765e-12 Final line search alpha, max atom move = 1 7.64765e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4015 | 6.4015 | 6.4015 | 0.0 | 84.36 Neigh | 0.25378 | 0.25378 | 0.25378 | 0.0 | 3.34 Comm | 0.23183 | 0.23183 | 0.23183 | 0.0 | 3.05 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.0015395 | 0.0015395 | 0.0015395 | 0.0 | 0.02 Other | | 0.6996 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326620 -456.62034 -456.62034 11.109144 -94.565342 123.87062 4.0221576 -456.62034 0 1326700 -456.62038 -456.62038 0.60638666 0.07788486 -0.58981487 2.33109 -456.62038 0 1326800 -456.62038 -456.62038 -0.037868358 0.96676313 -0.5747745 -0.5055937 -456.62038 0 1326900 -456.62038 -456.62038 -0.090543332 0.36245039 -0.023269722 -0.61081066 -456.62038 0 1327000 -456.62038 -456.62038 0.21263886 0.13882376 0.42826756 0.070825245 -456.62038 0 1327043 -456.62038 -456.62038 0.061221702 0.066161871 -0.01843792 0.13594115 -456.62038 0 Loop time of 4.00432 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 = -456.620340625 -456.620377682 -456.620377682 Force two-norm initial, final = 0.134301 0.000129698 Force max component initial, final = 0.101313 0.000111186 Final line search alpha, max atom move = 1 0.000111186 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3547 | 3.3547 | 3.3547 | 0.0 | 83.78 Neigh | 0.022942 | 0.022942 | 0.022942 | 0.0 | 0.57 Comm | 0.13705 | 0.13705 | 0.13705 | 0.0 | 3.42 Output | 0.020602 | 0.020602 | 0.020602 | 0.0 | 0.51 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.02 Other | | 0.4682 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327043 -456.58452 -456.58452 39.982551 -424.58551 113.72062 430.81255 -456.58452 0 1327100 -456.58488 -456.58488 20.298537 35.421381 15.648146 9.8260828 -456.58488 0 1327200 -456.58489 -456.58489 3.8211771 6.8600472 -2.1951224 6.7986063 -456.58489 0 1327300 -456.58489 -456.58489 -0.47439299 -1.0973076 -0.53560099 0.20972967 -456.58489 0 1327400 -456.58489 -456.58489 1.648275 1.2337564 2.3327645 1.3783041 -456.58489 0 1327500 -456.58489 -456.58489 0.087672138 0.038785795 0.19175612 0.032474493 -456.58489 0 1327600 -456.58489 -456.58489 0.0011152937 0.0024048466 0.0017085167 -0.0007674823 -456.58489 0 1327670 -456.58489 -456.58489 -0.00050586978 -0.00068676185 -0.00033395765 -0.00049688986 -456.58489 0 Loop time of 6.07962 on 1 procs for 627 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 = -456.584516359 -456.584892946 -456.584892946 Force two-norm initial, final = 0.51327 9.19669e-07 Force max component initial, final = 0.352361 5.61816e-07 Final line search alpha, max atom move = 1 5.61816e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.249 | 5.249 | 5.249 | 0.0 | 86.34 Neigh | 0.16605 | 0.16605 | 0.16605 | 0.0 | 2.73 Comm | 0.21137 | 0.21137 | 0.21137 | 0.0 | 3.48 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0012298 | 0.0012298 | 0.0012298 | 0.0 | 0.02 Other | | 0.4517 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327670 -456.51117 -456.51117 115.0947 -526.66825 156.58527 715.36708 -456.51117 0 1327700 -456.51243 -456.51243 -11.680532 -42.744975 28.561539 -20.858161 -456.51243 0 1327800 -456.51254 -456.51254 -4.2555397 -11.631343 -3.2849883 2.1497122 -456.51254 0 1327900 -456.51255 -456.51255 -0.071116885 1.4911692 -0.29765098 -1.4068689 -456.51255 0 1328000 -456.51255 -456.51255 -0.060522658 0.31024011 -0.073867388 -0.41794069 -456.51255 0 1328100 -456.51255 -456.51255 -0.039464635 -0.071945775 -0.35804691 0.31159878 -456.51255 0 1328200 -456.51255 -456.51255 -0.021022085 -0.029541592 -0.009328494 -0.024196169 -456.51255 0 1328276 -456.51255 -456.51255 -0.00087517342 -0.00031178796 -0.0016293898 -0.00068434246 -456.51255 0 Loop time of 5.98129 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 = -456.511165285 -456.51255075 -456.51255075 Force two-norm initial, final = 0.765857 1.55939e-06 Force max component initial, final = 0.585114 1.33267e-06 Final line search alpha, max atom move = 1 1.33267e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8209 | 4.8209 | 4.8209 | 0.0 | 80.60 Neigh | 0.34486 | 0.34486 | 0.34486 | 0.0 | 5.77 Comm | 0.27266 | 0.27266 | 0.27266 | 0.0 | 4.56 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.021617 | 0.021617 | 0.021617 | 0.0 | 0.36 Other | | 0.521 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328276 -456.40899 -456.40899 271.27785 -544.19503 256.81335 1101.2152 -456.40899 0 1328300 -456.41148 -456.41148 -38.787447 -23.438699 -50.657791 -42.265853 -456.41148 0 1328400 -456.41173 -456.41173 2.5057515 -7.7191509 1.2637871 13.972618 -456.41173 0 1328500 -456.41173 -456.41173 -1.3862775 -1.6492949 -2.8465656 0.33702801 -456.41173 0 1328600 -456.41173 -456.41173 -0.44167097 -0.0084798754 -0.34318922 -0.9733438 -456.41173 0 1328700 -456.41173 -456.41173 -0.066106121 -0.019966359 -0.077405952 -0.10094605 -456.41173 0 1328716 -456.41173 -456.41173 -0.0059436032 -0.029652879 -0.016849292 0.028671362 -456.41173 0 Loop time of 4.47383 on 1 procs for 440 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.40898627 -456.411731228 -456.411731228 Force two-norm initial, final = 1.06704 5.50503e-05 Force max component initial, final = 0.900771 2.42653e-05 Final line search alpha, max atom move = 1 2.42653e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6824 | 3.6824 | 3.6824 | 0.0 | 82.31 Neigh | 0.38913 | 0.38913 | 0.38913 | 0.0 | 8.70 Comm | 0.16252 | 0.16252 | 0.16252 | 0.0 | 3.63 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.02 Other | | 0.2387 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328716 -456.28924 -456.28924 312.34825 -589.21084 285.89247 1240.3631 -456.28924 0 1328800 -456.2928 -456.2928 -30.212471 -48.243101 -13.786506 -28.607804 -456.2928 0 1328900 -456.29283 -456.29283 -1.145583 2.9014934 -1.4868547 -4.8513877 -456.29283 0 1329000 -456.29283 -456.29283 0.15965808 0.92251627 0.78036816 -1.2239102 -456.29283 0 1329100 -456.29283 -456.29283 0.12574135 0.20777787 0.069693166 0.099753004 -456.29283 0 1329200 -456.29283 -456.29283 -0.00042431074 0.00039633486 -0.0060852638 0.0044159968 -456.29283 0 1329285 -456.29283 -456.29283 7.0369819e-05 -0.00055129605 0.00032628362 0.00043612189 -456.29283 0 Loop time of 5.66166 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 = -456.289244439 -456.292827921 -456.292827921 Force two-norm initial, final = 1.19741 7.87303e-07 Force max component initial, final = 1.01476 4.51222e-07 Final line search alpha, max atom move = 1 4.51222e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.513 | 4.513 | 4.513 | 0.0 | 79.71 Neigh | 0.23406 | 0.23406 | 0.23406 | 0.0 | 4.13 Comm | 0.25074 | 0.25074 | 0.25074 | 0.0 | 4.43 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.02 Other | | 0.6625 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329285 -456.38017 -456.38017 -183.79183 14.308816 300.51297 -866.19727 -456.38017 0 1329300 -456.38159 -456.38159 20.871527 150.25423 -59.688031 -27.951618 -456.38159 0 1329400 -456.38192 -456.38192 -14.284246 -14.893274 -6.8801813 -21.079282 -456.38192 0 1329500 -456.38193 -456.38193 1.5080131 1.3744655 3.6374382 -0.48786434 -456.38193 0 1329600 -456.38194 -456.38194 -1.1972298 -1.687037 -1.2756366 -0.62901578 -456.38194 0 1329700 -456.38194 -456.38194 -0.027151501 -0.023393942 -0.030526404 -0.027534156 -456.38194 0 1329800 -456.38194 -456.38194 -0.015788199 -0.022972485 -0.015982507 -0.0084096036 -456.38194 0 1329900 -456.38194 -456.38194 -0.00016658034 -0.00023853408 -0.00014552066 -0.00011568629 -456.38194 0 1330000 -456.38194 -456.38194 -7.5856587e-09 -4.1563277e-05 6.1324926e-05 -1.9784406e-05 -456.38194 0 1330018 -456.38194 -456.38194 -1.4071541e-06 -3.7101073e-06 1.0035649e-06 -1.51492e-06 -456.38194 0 Loop time of 7.25101 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 = -456.380168641 -456.38193527 -456.38193527 Force two-norm initial, final = 0.785843 9.51361e-09 Force max component initial, final = 0.708783 3.03552e-09 Final line search alpha, max atom move = 1 3.03552e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1411 | 6.1411 | 6.1411 | 0.0 | 84.69 Neigh | 0.30838 | 0.30838 | 0.30838 | 0.0 | 4.25 Comm | 0.31279 | 0.31279 | 0.31279 | 0.0 | 4.31 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.0014408 | 0.0014408 | 0.0014408 | 0.0 | 0.02 Other | | 0.4869 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330018 -456.26187 -456.26187 246.68038 -785.02555 331.87586 1193.1908 -456.26187 0 1330100 -456.26517 -456.26517 -74.601241 -90.569305 -53.285812 -79.948605 -456.26517 0 1330200 -456.2652 -456.2652 2.3179011 5.7843057 1.3321212 -0.16272364 -456.2652 0 1330300 -456.2652 -456.2652 -0.33981304 -2.3151654 1.9460666 -0.65034034 -456.2652 0 1330400 -456.2652 -456.2652 0.060820418 -0.22788188 0.40090238 0.009440762 -456.2652 0 1330500 -456.2652 -456.2652 0.0046991 0.0022830507 0.0093728791 0.0024413703 -456.2652 0 1330522 -456.2652 -456.2652 0.0018476363 -0.0079824426 0.022725797 -0.0092004458 -456.2652 0 Loop time of 5.10769 on 1 procs for 504 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 = -456.261872521 -456.26519782 -456.26519782 Force two-norm initial, final = 1.24345 2.12134e-05 Force max component initial, final = 0.976234 1.85935e-05 Final line search alpha, max atom move = 1 1.85935e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2369 | 4.2369 | 4.2369 | 0.0 | 82.95 Neigh | 0.25835 | 0.25835 | 0.25835 | 0.0 | 5.06 Comm | 0.15007 | 0.15007 | 0.15007 | 0.0 | 2.94 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.02141 | 0.02141 | 0.02141 | 0.0 | 0.42 Other | | 0.4407 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330522 -456.14431 -456.14431 220.81042 -769.50525 239.09786 1192.8386 -456.14431 0 1330600 -456.14752 -456.14752 13.856089 -3.9557887 35.652476 9.8715784 -456.14752 0 1330700 -456.14754 -456.14754 3.1227583 3.5876446 3.2596141 2.5210161 -456.14754 0 1330800 -456.14754 -456.14754 0.68879604 -0.92849467 -0.19508722 3.18997 -456.14754 0 1330900 -456.14754 -456.14754 -1.0651518 -2.0801616 -0.37422886 -0.74106502 -456.14754 0 1331000 -456.14754 -456.14754 -0.0079708806 -0.054712615 -0.086574173 0.11737415 -456.14754 0 1331100 -456.14754 -456.14754 -0.01547962 -0.043743636 -0.0077445341 0.0050493107 -456.14754 0 1331200 -456.14754 -456.14754 -0.0034948506 -0.010674538 -0.00047074247 0.000660729 -456.14754 0 1331297 -456.14754 -456.14754 -1.4155349e-07 -3.5339015e-07 4.5218331e-09 -7.5792152e-08 -456.14754 0 Loop time of 7.47036 on 1 procs for 775 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.144314975 -456.147536515 -456.147536515 Force two-norm initial, final = 1.22153 3.47515e-10 Force max component initial, final = 0.976098 2.893e-10 Final line search alpha, max atom move = 1 2.893e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3289 | 6.3289 | 6.3289 | 0.0 | 84.72 Neigh | 0.21911 | 0.21911 | 0.21911 | 0.0 | 2.93 Comm | 0.24358 | 0.24358 | 0.24358 | 0.0 | 3.26 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.021934 | 0.021934 | 0.021934 | 0.0 | 0.29 Other | | 0.6566 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331297 -456.03612 -456.03612 266.36173 -531.42441 199.23036 1131.2792 -456.03612 0 1331300 -456.03681 -456.03681 -136.40852 111.97447 -1213.9887 692.78866 -456.03681 0 1331400 -456.03891 -456.03891 -1.7959928 2.3009906 -1.310467 -6.3785019 -456.03891 0 1331500 -456.03891 -456.03891 0.20548405 -2.1738616 0.86217167 1.9281421 -456.03891 0 1331600 -456.03891 -456.03891 -0.27006235 -0.29786323 -1.4816266 0.96930273 -456.03891 0 1331700 -456.03891 -456.03891 0.77099263 1.0436781 0.95342109 0.31587871 -456.03891 0 1331800 -456.03891 -456.03891 0.12363489 0.16025557 0.17397065 0.036678445 -456.03891 0 1331900 -456.03891 -456.03891 0.0022762022 0.0037432388 0.0047812058 -0.0016958378 -456.03891 0 1331973 -456.03891 -456.03891 -0.0001961422 1.5277358e-06 -0.0013213918 0.00073143751 -456.03891 0 Loop time of 6.63565 on 1 procs for 676 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 = -456.036118294 -456.038913285 -456.038913285 Force two-norm initial, final = 1.0794 1.27631e-06 Force max component initial, final = 0.925858 1.08155e-06 Final line search alpha, max atom move = 1 1.08155e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3918 | 5.3918 | 5.3918 | 0.0 | 81.25 Neigh | 0.34451 | 0.34451 | 0.34451 | 0.0 | 5.19 Comm | 0.28807 | 0.28807 | 0.28807 | 0.0 | 4.34 Output | 0.020664 | 0.020664 | 0.020664 | 0.0 | 0.31 Modify | 0.0013275 | 0.0013275 | 0.0013275 | 0.0 | 0.02 Other | | 0.5893 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331973 -455.94398 -455.94398 201.78657 -580.78243 220.52182 965.62032 -455.94398 0 1332000 -455.94581 -455.94581 26.767748 -105.07079 91.871409 93.502623 -455.94581 0 1332100 -455.946 -455.946 2.328149 4.4165955 -3.057273 5.6251246 -455.946 0 1332200 -455.94601 -455.94601 -0.13266869 0.15967813 -0.28935135 -0.26833284 -455.94601 0 1332300 -455.94601 -455.94601 0.00904336 0.012787008 0.0044569605 0.0098861118 -455.94601 0 1332400 -455.94601 -455.94601 0.0012280718 -0.0051246368 0.00097334192 0.0078355103 -455.94601 0 1332500 -455.94601 -455.94601 1.9754232e-06 2.8916031e-06 2.5154463e-06 5.1922035e-07 -455.94601 0 1332600 -455.94601 -455.94601 9.0642701e-09 1.4942795e-08 1.248723e-08 -2.3721443e-10 -455.94601 0 1332617 -455.94601 -455.94601 1.6926665e-08 2.4202593e-08 4.2585986e-09 2.2318803e-08 -455.94601 0 Loop time of 6.31207 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 = -455.943982659 -455.946005976 -455.946005976 Force two-norm initial, final = 0.974253 2.81575e-11 Force max component initial, final = 0.790416 1.98177e-11 Final line search alpha, max atom move = 1 1.98177e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3661 | 5.3661 | 5.3661 | 0.0 | 85.01 Neigh | 0.15611 | 0.15611 | 0.15611 | 0.0 | 2.47 Comm | 0.20859 | 0.20859 | 0.20859 | 0.0 | 3.30 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0013189 | 0.0013189 | 0.0013189 | 0.0 | 0.02 Other | | 0.5797 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332617 -455.87107 -455.87107 162.29849 -441.75821 169.79697 758.8567 -455.87107 0 1332700 -455.87228 -455.87228 -4.1080931 -10.468805 -7.0410321 5.1855578 -455.87228 0 1332800 -455.8723 -455.8723 0.94277157 -0.77051004 -0.97400907 4.5728338 -455.8723 0 1332900 -455.8723 -455.8723 -0.73412501 -1.1063216 -0.91102594 -0.18502751 -455.8723 0 1333000 -455.8723 -455.8723 -0.0098664899 0.09702598 -0.080099554 -0.046525896 -455.8723 0 1333100 -455.8723 -455.8723 -0.00022229589 0.0024982119 -0.0042714353 0.0011063357 -455.8723 0 1333111 -455.8723 -455.8723 0.00014504872 -0.00039592824 -2.387342e-05 0.00085494781 -455.8723 0 Loop time of 5.02251 on 1 procs for 494 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 = -455.871067897 -455.872297672 -455.872297672 Force two-norm initial, final = 0.758845 1.0875e-06 Force max component initial, final = 0.621253 6.99871e-07 Final line search alpha, max atom move = 1 6.99871e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0062 | 4.0062 | 4.0062 | 0.0 | 79.77 Neigh | 0.26745 | 0.26745 | 0.26745 | 0.0 | 5.33 Comm | 0.25109 | 0.25109 | 0.25109 | 0.0 | 5.00 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.017282 | 0.017282 | 0.017282 | 0.0 | 0.34 Other | | 0.4802 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333111 -455.82059 -455.82059 115.13855 -285.88455 115.55708 515.74311 -455.82059 0 1333200 -455.82115 -455.82115 -1.0391592 -0.73118917 -3.7671736 1.3808852 -455.82115 0 1333300 -455.82115 -455.82115 -2.3770875 -2.2646261 0.14583929 -5.0124756 -455.82115 0 1333400 -455.82115 -455.82115 0.47717419 0.17504795 -0.012211501 1.2686861 -455.82115 0 1333500 -455.82115 -455.82115 -0.054628266 -0.13803251 0.36290993 -0.38876222 -455.82115 0 1333600 -455.82115 -455.82115 -0.00012348462 8.7811532e-05 -0.00023142043 -0.00022684494 -455.82115 0 1333610 -455.82115 -455.82115 -0.0032787849 -0.0028583637 -0.0033705326 -0.0036074584 -455.82115 0 Loop time of 4.87708 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 = -455.820589028 -455.821149257 -455.821149257 Force two-norm initial, final = 0.509828 5.19583e-06 Force max component initial, final = 0.422269 2.95352e-06 Final line search alpha, max atom move = 1 2.95352e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1286 | 4.1286 | 4.1286 | 0.0 | 84.65 Neigh | 0.16493 | 0.16493 | 0.16493 | 0.0 | 3.38 Comm | 0.20828 | 0.20828 | 0.20828 | 0.0 | 4.27 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.02 Other | | 0.3741 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333610 -455.7946 -455.7946 31.468634 -164.06791 17.671641 240.80217 -455.7946 0 1333700 -455.79472 -455.79472 -0.29918279 -1.7801645 -3.8230488 4.7056649 -455.79472 0 1333800 -455.79473 -455.79473 0.40495597 0.66154732 1.9393042 -1.3859836 -455.79473 0 1333900 -455.79473 -455.79473 0.0090987054 0.097717985 0.020404233 -0.090826102 -455.79473 0 1333933 -455.79473 -455.79473 0.010927646 0.006240402 0.0079382262 0.01860431 -455.79473 0 Loop time of 3.12831 on 1 procs for 323 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 = -455.794598078 -455.794725915 -455.794725915 Force two-norm initial, final = 0.247059 1.77321e-05 Force max component initial, final = 0.197174 1.52331e-05 Final line search alpha, max atom move = 1 1.52331e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6369 | 2.6369 | 2.6369 | 0.0 | 84.29 Neigh | 0.067915 | 0.067915 | 0.067915 | 0.0 | 2.17 Comm | 0.075464 | 0.075464 | 0.075464 | 0.0 | 2.41 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.021008 | 0.021008 | 0.021008 | 0.0 | 0.67 Other | | 0.3269 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333933 -455.79575 -455.79575 -59.968801 72.620501 30.902948 -283.42985 -455.79575 0 1334000 -455.79587 -455.79587 -14.023051 -24.691259 -21.209525 3.8316317 -455.79587 0 1334100 -455.79588 -455.79588 -0.19940769 -4.1058739 2.7859541 0.72169671 -455.79588 0 1334200 -455.79589 -455.79589 0.61410016 -2.2135676 1.023111 3.0327571 -455.79589 0 1334300 -455.79589 -455.79589 0.092653815 0.69006306 -1.9402887 1.5281871 -455.79589 0 1334400 -455.79589 -455.79589 0.22500299 0.05072494 -0.27012791 0.89441194 -455.79589 0 1334500 -455.79589 -455.79589 0.058365974 0.12797659 -0.57993877 0.6270601 -455.79589 0 1334600 -455.79589 -455.79589 -0.2993237 -0.19315095 -0.58334757 -0.12147259 -455.79589 0 1334700 -455.79589 -455.79589 -0.030606342 0.17947447 -0.026231777 -0.24506172 -455.79589 0 1334800 -455.79589 -455.79589 1.1053092e-05 -5.6556931e-05 0.00014131707 -5.1600861e-05 -455.79589 0 1334900 -455.79589 -455.79589 -3.9342135e-09 2.7279707e-08 -4.5379108e-08 6.2967604e-09 -455.79589 0 1335000 -455.79589 -455.79589 -8.8260585e-10 -2.2485508e-09 -1.7232563e-10 -2.2694114e-10 -455.79589 0 1335040 -455.79589 -455.79589 -3.7008081e-10 -5.8928417e-10 -2.6669309e-09 2.1459726e-09 -455.79589 0 Loop time of 10.6764 on 1 procs for 1107 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 = -455.795747803 -455.795889757 -455.795889757 Force two-norm initial, final = 0.243454 5.16763e-12 Force max component initial, final = 0.232085 2.18368e-12 Final line search alpha, max atom move = 1 2.18368e-12 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0912 | 9.0912 | 9.0912 | 0.0 | 85.15 Neigh | 0.25903 | 0.25903 | 0.25903 | 0.0 | 2.43 Comm | 0.40839 | 0.40839 | 0.40839 | 0.0 | 3.83 Output | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.00 Modify | 0.0022311 | 0.0022311 | 0.0022311 | 0.0 | 0.02 Other | | 0.9152 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335040 -455.82366 -455.82366 -180.76181 88.084544 -71.251144 -559.11884 -455.82366 0 1335100 -455.82406 -455.82406 -3.7695302 11.281661 -2.9404412 -19.649811 -455.82406 0 1335200 -455.82407 -455.82407 0.074789854 -2.2051111 1.3946959 1.0347848 -455.82407 0 1335300 -455.82407 -455.82407 0.1059285 0.87798177 -0.044987123 -0.51520914 -455.82407 0 1335400 -455.82407 -455.82407 -0.00086331813 0.062700774 0.028503812 -0.093794541 -455.82407 0 1335500 -455.82407 -455.82407 0.0092085341 0.083711726 -0.12069473 0.064608606 -455.82407 0 1335600 -455.82407 -455.82407 8.6416762e-06 7.1912201e-05 8.3265138e-05 -0.00012925231 -455.82407 0 1335700 -455.82407 -455.82407 1.056431e-06 -5.6566259e-06 8.9800547e-06 -1.5413577e-07 -455.82407 0 1335800 -455.82407 -455.82407 -6.8068475e-09 -1.1946742e-09 -1.9540216e-08 3.1434787e-10 -455.82407 0 1335817 -455.82407 -455.82407 2.8314313e-09 4.2713188e-09 -2.9197837e-10 4.5149535e-09 -455.82407 0 Loop time of 7.53037 on 1 procs for 777 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 = -455.82365645 -455.824070095 -455.824070095 Force two-norm initial, final = 0.477934 5.86175e-12 Force max component initial, final = 0.457814 3.69697e-12 Final line search alpha, max atom move = 1 3.69697e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6791 | 6.6791 | 6.6791 | 0.0 | 88.70 Neigh | 0.17371 | 0.17371 | 0.17371 | 0.0 | 2.31 Comm | 0.12512 | 0.12512 | 0.12512 | 0.0 | 1.66 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0015411 | 0.0015411 | 0.0015411 | 0.0 | 0.02 Other | | 0.5505 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25061 ave 25061 max 25061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25061 Ave neighs/atom = 216.043 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335817 -455.87797 -455.87797 -143.0405 312.07248 -83.926685 -657.2673 -455.87797 0 1335900 -455.8788 -455.8788 -25.445794 -11.078902 -27.857382 -37.401097 -455.8788 0 1336000 -455.87882 -455.87882 2.3600058 -4.9700687 5.3854299 6.6646561 -455.87882 0 1336100 -455.87882 -455.87882 0.15643386 0.1073474 0.75362291 -0.39166873 -455.87882 0 1336200 -455.87882 -455.87882 0.014530161 0.02957942 0.030772858 -0.016761795 -455.87882 0 1336300 -455.87882 -455.87882 0.0017094972 0.0074130487 0.014133091 -0.016417648 -455.87882 0 1336400 -455.87882 -455.87882 2.7032776e-06 2.0495066e-05 6.9483367e-06 -1.933357e-05 -455.87882 0 1336500 -455.87882 -455.87882 1.0318791e-07 7.2508091e-07 3.5464399e-07 -7.7016116e-07 -455.87882 0 1336600 -455.87882 -455.87882 -2.4257657e-08 -2.690458e-08 -2.7582695e-08 -1.8285697e-08 -455.87882 0 1336700 -455.87882 -455.87882 1.7384998e-09 4.8290515e-09 8.6388939e-09 -8.2524461e-09 -455.87882 0 1336716 -455.87882 -455.87882 -1.9487139e-10 -2.6305275e-09 -1.6599036e-10 2.2119037e-09 -455.87882 0 Loop time of 8.82365 on 1 procs for 899 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 = -455.877968123 -455.878820831 -455.878820831 Force two-norm initial, final = 0.619423 4.10578e-12 Force max component initial, final = 0.538118 2.15324e-12 Final line search alpha, max atom move = 1 2.15324e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2468 | 7.2468 | 7.2468 | 0.0 | 82.13 Neigh | 0.38614 | 0.38614 | 0.38614 | 0.0 | 4.38 Comm | 0.33714 | 0.33714 | 0.33714 | 0.0 | 3.82 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.00 Modify | 0.0017929 | 0.0017929 | 0.0017929 | 0.0 | 0.02 Other | | 0.8514 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25085 ave 25085 max 25085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25085 Ave neighs/atom = 216.25 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336716 -455.95618 -455.95618 -99.257869 557.72767 -134.60242 -720.89885 -455.95618 0 1336800 -455.95751 -455.95751 -2.2430995 -4.4458588 10.724529 -13.007969 -455.95751 0 1336900 -455.95753 -455.95753 1.7336002 -0.99896412 4.7909791 1.4087855 -455.95753 0 1337000 -455.95753 -455.95753 0.33413354 -1.8901139 2.5883384 0.30417615 -455.95753 0 1337100 -455.95753 -455.95753 -0.080314617 0.52302524 -1.1671636 0.40319447 -455.95753 0 1337164 -455.95753 -455.95753 -0.0010976753 0.00047566729 0.0010539912 -0.0048226845 -455.95753 0 Loop time of 4.59531 on 1 procs for 448 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 = -455.956180622 -455.957526403 -455.957526403 Force two-norm initial, final = 0.783085 8.39896e-06 Force max component initial, final = 0.590156 3.94844e-06 Final line search alpha, max atom move = 1 3.94844e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7484 | 3.7484 | 3.7484 | 0.0 | 81.57 Neigh | 0.35302 | 0.35302 | 0.35302 | 0.0 | 7.68 Comm | 0.22842 | 0.22842 | 0.22842 | 0.0 | 4.97 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.021275 | 0.021275 | 0.021275 | 0.0 | 0.46 Other | | 0.244 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337164 -456.05316 -456.05316 -295.2972 494.9442 -307.24431 -1073.5915 -456.05316 0 1337200 -456.05543 -456.05543 -13.540871 -41.270952 34.330259 -33.681919 -456.05543 0 1337300 -456.05565 -456.05565 3.8076286 9.9258375 22.309443 -20.812395 -456.05565 0 1337400 -456.05566 -456.05566 -0.43643465 -0.58544016 -0.4882348 -0.23562899 -456.05566 0 1337500 -456.05566 -456.05566 -0.12911686 0.11713266 -0.21008519 -0.29439804 -456.05566 0 1337600 -456.05566 -456.05566 0.020575942 0.070045231 -0.08687369 0.078556284 -456.05566 0 1337700 -456.05566 -456.05566 -0.00021129148 -0.00063582783 -0.0017185145 0.0017204679 -456.05566 0 1337800 -456.05566 -456.05566 -0.0002840351 -0.00028677235 -0.00016862336 -0.00039670959 -456.05566 0 1337900 -456.05566 -456.05566 -2.9323688e-07 -8.6017898e-07 9.4974662e-08 -1.1450634e-07 -456.05566 0 1338000 -456.05566 -456.05566 -1.9814681e-08 -4.9894514e-08 2.7323521e-09 -1.228188e-08 -456.05566 0 1338059 -456.05566 -456.05566 -3.3179354e-09 -7.5281425e-09 -6.8140875e-09 4.3884238e-09 -456.05566 0 Loop time of 8.92168 on 1 procs for 895 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.053157079 -456.055661779 -456.055661779 Force two-norm initial, final = 1.03648 1.09249e-11 Force max component initial, final = 0.878814 6.16001e-12 Final line search alpha, max atom move = 1 6.16001e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4417 | 7.4417 | 7.4417 | 0.0 | 83.41 Neigh | 0.39097 | 0.39097 | 0.39097 | 0.0 | 4.38 Comm | 0.40341 | 0.40341 | 0.40341 | 0.0 | 4.52 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.0017664 | 0.0017664 | 0.0017664 | 0.0 | 0.02 Other | | 0.6835 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338059 -456.1658 -456.1658 -326.29373 514.98936 -235.16985 -1258.7007 -456.1658 0 1338100 -456.16879 -456.16879 83.970503 121.18879 91.09342 39.629299 -456.16879 0 1338200 -456.1691 -456.1691 -0.89542271 3.0802746 -4.9314788 -0.83506392 -456.1691 0 1338300 -456.1691 -456.1691 -0.52842145 -1.1259053 -0.096806009 -0.36255308 -456.1691 0 1338400 -456.1691 -456.1691 0.13748872 0.51104692 0.41616117 -0.51474194 -456.1691 0 1338500 -456.1691 -456.1691 0.00011896936 -0.0015481153 0.0014028597 0.00050216361 -456.1691 0 1338600 -456.1691 -456.1691 9.4902563e-06 1.5291368e-05 1.2019528e-05 1.1598732e-06 -456.1691 0 1338653 -456.1691 -456.1691 -1.2515537e-05 -2.0993852e-05 -3.5457319e-06 -1.3007027e-05 -456.1691 0 Loop time of 6.14925 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 = -456.165804805 -456.169102377 -456.169102377 Force two-norm initial, final = 1.1708 2.09795e-08 Force max component initial, final = 1.03014 1.71747e-08 Final line search alpha, max atom move = 1 1.71747e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0773 | 5.0773 | 5.0773 | 0.0 | 82.57 Neigh | 0.44997 | 0.44997 | 0.44997 | 0.0 | 7.32 Comm | 0.14787 | 0.14787 | 0.14787 | 0.0 | 2.40 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0011744 | 0.0011744 | 0.0011744 | 0.0 | 0.02 Other | | 0.4727 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338653 -456.2866 -456.2866 -309.78838 644.95769 -327.80124 -1246.5216 -456.2866 0 1338700 -456.28992 -456.28992 -3.5424604 -57.926929 4.2571485 43.0424 -456.28992 0 1338800 -456.29012 -456.29012 3.9666526 -4.196769 14.85764 1.2390865 -456.29012 0 1338900 -456.29012 -456.29012 -0.17553057 0.38533023 -0.37717594 -0.53474602 -456.29012 0 1339000 -456.29012 -456.29012 0.037865687 0.027389893 0.22149855 -0.13529139 -456.29012 0 1339100 -456.29012 -456.29012 -0.00028912536 0.0024720714 -0.0018201924 -0.0015192551 -456.29012 0 1339200 -456.29012 -456.29012 -4.0090112e-05 -0.00016955502 -0.00057664953 0.00062593422 -456.29012 0 1339300 -456.29012 -456.29012 -4.1155478e-07 -1.5533766e-06 5.143555e-06 -4.8248428e-06 -456.29012 0 1339375 -456.29012 -456.29012 -4.6475821e-07 -3.2673788e-07 -2.3841708e-07 -8.2911968e-07 -456.29012 0 Loop time of 7.13786 on 1 procs for 722 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 = -456.286603723 -456.290124544 -456.290124544 Force two-norm initial, final = 1.22243 8.38752e-10 Force max component initial, final = 1.01995 6.78499e-10 Final line search alpha, max atom move = 1 6.78499e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1819 | 6.1819 | 6.1819 | 0.0 | 86.61 Neigh | 0.23475 | 0.23475 | 0.23475 | 0.0 | 3.29 Comm | 0.25805 | 0.25805 | 0.25805 | 0.0 | 3.62 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.0014298 | 0.0014298 | 0.0014298 | 0.0 | 0.02 Other | | 0.4614 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339375 -456.40478 -456.40478 -238.67897 743.90209 -328.94912 -1130.9899 -456.40478 0 1339400 -456.40765 -456.40765 17.860543 148.63949 -73.961634 -21.096231 -456.40765 0 1339500 -456.40799 -456.40799 -21.119229 -23.513951 -42.211828 2.3680929 -456.40799 0 1339600 -456.40801 -456.40801 5.781911 7.776632 4.0944355 5.4746654 -456.40801 0 1339700 -456.40801 -456.40801 3.9596969 3.3412796 2.3014601 6.2363511 -456.40801 0 1339800 -456.40802 -456.40802 -1.1164801 -1.0651017 -2.589217 0.30487848 -456.40802 0 1339900 -456.40802 -456.40802 -0.12574021 0.10946532 -0.037923825 -0.44876212 -456.40802 0 1340000 -456.40802 -456.40802 0.0043922996 0.027385215 0.014412906 -0.028621222 -456.40802 0 1340004 -456.40802 -456.40802 0.021645681 0.025864879 0.039792481 -0.00072031779 -456.40802 0 Loop time of 6.75596 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 = -456.404784381 -456.408015805 -456.408015805 Force two-norm initial, final = 1.1806 5.17537e-05 Force max component initial, final = 0.925236 3.25517e-05 Final line search alpha, max atom move = 1 3.25517e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0713 | 5.0713 | 5.0713 | 0.0 | 75.06 Neigh | 0.70982 | 0.70982 | 0.70982 | 0.0 | 10.51 Comm | 0.28419 | 0.28419 | 0.28419 | 0.0 | 4.21 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0012567 | 0.0012567 | 0.0012567 | 0.0 | 0.02 Other | | 0.6891 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 146 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340004 -456.5096 -456.5096 -272.80383 546.14215 -351.77606 -1012.7776 -456.5096 0 1340100 -456.51214 -456.51214 -17.705938 -6.2508546 -55.19787 8.3309096 -456.51214 0 1340200 -456.51217 -456.51217 -1.4864772 0.62946168 -4.404639 -0.68425434 -456.51217 0 1340300 -456.51217 -456.51217 -0.15088652 -0.64871424 -1.4311152 1.6271699 -456.51217 0 1340400 -456.51217 -456.51217 0.1085543 0.48641449 -0.76064709 0.59989551 -456.51217 0 1340500 -456.51217 -456.51217 0.16740219 -0.040880392 0.28265585 0.26043111 -456.51217 0 1340526 -456.51217 -456.51217 0.011299145 0.0064635005 0.0018947623 0.025539173 -456.51217 0 Loop time of 5.43704 on 1 procs for 522 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 = -456.509600815 -456.512172236 -456.512172236 Force two-norm initial, final = 1.02273 3.82601e-05 Force max component initial, final = 0.828355 2.08906e-05 Final line search alpha, max atom move = 1 2.08906e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5588 | 4.5588 | 4.5588 | 0.0 | 83.85 Neigh | 0.48557 | 0.48557 | 0.48557 | 0.0 | 8.93 Comm | 0.15207 | 0.15207 | 0.15207 | 0.0 | 2.80 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.02 Other | | 0.2392 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340526 -456.58874 -456.58874 -219.64159 651.78011 -317.42209 -993.28279 -456.58874 0 1340600 -456.59058 -456.59058 -24.355777 23.763363 -45.505885 -51.324808 -456.59058 0 1340700 -456.59067 -456.59067 -0.62677508 -12.667552 2.8188936 7.9683329 -456.59067 0 1340800 -456.59068 -456.59068 -1.1781156 -15.017536 6.5989306 4.8842586 -456.59068 0 1340900 -456.59068 -456.59068 1.8117929 -2.3342345 3.9984883 3.7711248 -456.59068 0 1340972 -456.59068 -456.59068 -0.0029225794 -0.0023648314 -0.0090938816 0.0026909748 -456.59068 0 Loop time of 4.98067 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 = -456.58874113 -456.590680909 -456.590680909 Force two-norm initial, final = 1.02819 1.32171e-05 Force max component initial, final = 0.812273 7.43685e-06 Final line search alpha, max atom move = 1 7.43685e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5831 | 3.5831 | 3.5831 | 0.0 | 71.94 Neigh | 0.68591 | 0.68591 | 0.68591 | 0.0 | 13.77 Comm | 0.26614 | 0.26614 | 0.26614 | 0.0 | 5.34 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.02 Other | | 0.4444 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 138 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340972 -456.63211 -456.63211 10.911823 592.2578 -249.7386 -309.78374 -456.63211 0 1341000 -456.63251 -456.63251 -1.5874269 8.7300784 3.0136351 -16.505994 -456.63251 0 1341100 -456.63253 -456.63253 -2.3652814 -13.103143 -4.239558 10.246857 -456.63253 0 1341200 -456.63253 -456.63253 8.3013694 12.351704 9.3702933 3.1821105 -456.63253 0 1341300 -456.63254 -456.63254 -0.098893601 1.3373051 1.3281526 -2.9621385 -456.63254 0 1341400 -456.63254 -456.63254 0.15586832 -0.067885401 0.85192366 -0.3164333 -456.63254 0 1341500 -456.63254 -456.63254 0.0047205299 0.010873214 0.0076671933 -0.0043788177 -456.63254 0 1341600 -456.63254 -456.63254 0.001008435 0.00044828266 0.001917736 0.00065928632 -456.63254 0 1341700 -456.63254 -456.63254 3.4528039e-06 3.3114075e-06 3.7665193e-06 3.2804848e-06 -456.63254 0 1341800 -456.63254 -456.63254 -2.3933212e-08 -1.7839808e-08 -2.9734544e-08 -2.4225284e-08 -456.63254 0 1341817 -456.63254 -456.63254 -7.3157712e-09 -9.5995639e-09 4.1231285e-09 -1.6470878e-08 -456.63254 0 Loop time of 8.24797 on 1 procs for 845 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 = -456.632110218 -456.632538272 -456.632538272 Force two-norm initial, final = 0.593449 1.63257e-11 Force max component initial, final = 0.484264 1.34688e-11 Final line search alpha, max atom move = 1 1.34688e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8199 | 6.8199 | 6.8199 | 0.0 | 82.69 Neigh | 0.32816 | 0.32816 | 0.32816 | 0.0 | 3.98 Comm | 0.24021 | 0.24021 | 0.24021 | 0.0 | 2.91 Output | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.00 Modify | 0.038309 | 0.038309 | 0.038309 | 0.0 | 0.46 Other | | 0.821 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 62 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341817 -456.63001 -456.63001 6.1303028 258.09017 -265.04868 25.349411 -456.63001 0 1341900 -456.63004 -456.63004 0.67970162 0.22362866 0.87119377 0.94428241 -456.63004 0 1342000 -456.63004 -456.63004 -0.21204939 -0.21618622 0.0012729539 -0.4212349 -456.63004 0 1342100 -456.63004 -456.63004 0.19742351 0.23509975 0.37880492 -0.021634131 -456.63004 0 1342200 -456.63004 -456.63004 0.17866681 0.44989575 -0.15249643 0.2386011 -456.63004 0 1342219 -456.63004 -456.63004 0.029004858 0.078360332 -0.069743287 0.078397529 -456.63004 0 Loop time of 3.81627 on 1 procs for 402 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 = -456.630006644 -456.630042419 -456.630042419 Force two-norm initial, final = 0.304357 0.00012318 Force max component initial, final = 0.216719 6.41022e-05 Final line search alpha, max atom move = 1 6.41022e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3378 | 3.3378 | 3.3378 | 0.0 | 87.46 Neigh | 0.0032551 | 0.0032551 | 0.0032551 | 0.0 | 0.09 Comm | 0.082533 | 0.082533 | 0.082533 | 0.0 | 2.16 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.02 Other | | 0.3917 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342219 -456.58093 -456.58093 258.24662 66.413955 -100.27419 808.60011 -456.58093 0 1342300 -456.58201 -456.58201 -4.0915248 -11.935448 -5.991036 5.6519099 -456.58201 0 1342400 -456.58205 -456.58205 26.006223 47.302445 19.789706 10.926519 -456.58205 0 1342500 -456.58205 -456.58205 0.95497718 1.5413978 3.292085 -1.9685512 -456.58205 0 1342600 -456.58205 -456.58205 -0.022507939 0.012015856 0.040444933 -0.11998461 -456.58205 0 1342700 -456.58205 -456.58205 -0.0002264745 5.8265483e-05 -0.00053371096 -0.00020397803 -456.58205 0 1342800 -456.58205 -456.58205 -7.8681851e-08 3.5683147e-07 8.4096694e-07 -1.433844e-06 -456.58205 0 1342900 -456.58205 -456.58205 -3.9463744e-08 4.7503199e-08 -2.0995797e-07 4.4063539e-08 -456.58205 0 1343000 -456.58205 -456.58205 3.8131025e-09 6.7926733e-09 -2.977781e-09 7.6244151e-09 -456.58205 0 1343038 -456.58205 -456.58205 -2.0711475e-09 1.4147165e-09 -1.8104878e-09 -5.8176714e-09 -456.58205 0 Loop time of 8.01415 on 1 procs for 819 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 = -456.580931878 -456.582053796 -456.582053796 Force two-norm initial, final = 0.685857 5.50415e-12 Force max component initial, final = 0.661161 4.75659e-12 Final line search alpha, max atom move = 1 4.75659e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7539 | 6.7539 | 6.7539 | 0.0 | 84.27 Neigh | 0.1814 | 0.1814 | 0.1814 | 0.0 | 2.26 Comm | 0.36072 | 0.36072 | 0.36072 | 0.0 | 4.50 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.0016174 | 0.0016174 | 0.0016174 | 0.0 | 0.02 Other | | 0.7162 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343038 -456.49077 -456.49077 120.89717 -381.53771 -125.95643 870.18566 -456.49077 0 1343100 -456.49257 -456.49257 9.0582494 -49.499909 -13.025626 89.700283 -456.49257 0 1343200 -456.49262 -456.49262 -1.1549762 -1.7699323 -3.3377112 1.6427149 -456.49262 0 1343300 -456.49262 -456.49262 -1.6176822 -2.1436069 -1.0799846 -1.6294552 -456.49262 0 1343400 -456.49262 -456.49262 0.094411246 1.3031984 -0.31843045 -0.70153424 -456.49262 0 1343500 -456.49262 -456.49262 -0.17361258 -0.40352169 0.16951487 -0.2868309 -456.49262 0 1343600 -456.49262 -456.49262 0.00047119503 -0.00048785295 0.013884963 -0.011983525 -456.49262 0 1343700 -456.49262 -456.49262 0.00046110511 -0.00034172113 0.00096240489 0.00076263157 -456.49262 0 1343800 -456.49262 -456.49262 2.8509033e-06 3.0052199e-06 2.8949584e-06 2.6525315e-06 -456.49262 0 1343844 -456.49262 -456.49262 -1.0313358e-08 -2.7016397e-08 -1.7306359e-08 1.3382683e-08 -456.49262 0 Loop time of 7.94696 on 1 procs for 806 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 = -456.490770337 -456.492622992 -456.492622992 Force two-norm initial, final = 0.821089 3.0625e-11 Force max component initial, final = 0.711622 2.20989e-11 Final line search alpha, max atom move = 1 2.20989e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1197 | 6.1197 | 6.1197 | 0.0 | 77.01 Neigh | 0.32763 | 0.32763 | 0.32763 | 0.0 | 4.12 Comm | 0.27546 | 0.27546 | 0.27546 | 0.0 | 3.47 Output | 0.020725 | 0.020725 | 0.020725 | 0.0 | 0.26 Modify | 0.0016201 | 0.0016201 | 0.0016201 | 0.0 | 0.02 Other | | 1.202 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343844 -456.36584 -456.36584 413.92564 -275.38026 -66.669076 1583.8263 -456.36584 0 1343900 -456.3702 -456.3702 7.2285952 4.1865147 22.326817 -4.827546 -456.3702 0 1344000 -456.37036 -456.37036 3.1495432 5.9398887 -0.78339286 4.2921339 -456.37036 0 1344100 -456.37036 -456.37036 0.65061509 0.68371302 0.20351534 1.0646169 -456.37036 0 1344200 -456.37036 -456.37036 -0.0030645009 0.24619293 -0.077246068 -0.17814037 -456.37036 0 1344285 -456.37036 -456.37036 0.004524345 -0.0023146058 0.0034612426 0.012426398 -456.37036 0 Loop time of 4.63954 on 1 procs for 441 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 = -456.365837569 -456.370357656 -456.370357656 Force two-norm initial, final = 1.36473 1.1853e-05 Force max component initial, final = 1.29532 1.01613e-05 Final line search alpha, max atom move = 1 1.01613e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4529 | 3.4529 | 3.4529 | 0.0 | 74.42 Neigh | 0.43491 | 0.43491 | 0.43491 | 0.0 | 9.37 Comm | 0.27013 | 0.27013 | 0.27013 | 0.0 | 5.82 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.00 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.02 Other | | 0.4805 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344285 -456.21874 -456.21874 372.46953 -452.14067 -14.302362 1583.8516 -456.21874 0 1344300 -456.22324 -456.22324 205.06743 -10.683135 317.37665 308.50877 -456.22324 0 1344400 -456.22419 -456.22419 -0.0037582134 -25.472305 20.347023 5.1140074 -456.22419 0 1344500 -456.22422 -456.22422 -0.51351067 3.2914906 0.80055594 -5.6325786 -456.22422 0 1344600 -456.22424 -456.22424 -2.0045031 -2.5927979 -1.8441608 -1.5765507 -456.22424 0 1344700 -456.22425 -456.22425 -0.71897472 1.1489847 0.44838601 -3.7542948 -456.22425 0 1344800 -456.22425 -456.22425 0.4029469 -0.11242113 0.1386906 1.1825712 -456.22425 0 1344900 -456.22425 -456.22425 0.32173414 0.25465662 -0.36654267 1.0770885 -456.22425 0 1345000 -456.22425 -456.22425 0.42461815 -0.24600268 0.96213115 0.55772599 -456.22425 0 1345100 -456.22425 -456.22425 -0.041574689 -0.0017558827 0.16885092 -0.2918191 -456.22425 0 1345200 -456.22425 -456.22425 -0.04746025 -0.02935772 -0.031335121 -0.08168791 -456.22425 0 1345209 -456.22425 -456.22425 0.0063388325 -0.011078891 0.014369116 0.015726273 -456.22425 0 Loop time of 9.35834 on 1 procs for 924 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 = -456.218735177 -456.22425421 -456.22425421 Force two-norm initial, final = 1.41174 2.81584e-05 Force max component initial, final = 1.29566 1.28626e-05 Final line search alpha, max atom move = 1 1.28626e-05 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8658 | 7.8658 | 7.8658 | 0.0 | 84.05 Neigh | 0.56604 | 0.56604 | 0.56604 | 0.0 | 6.05 Comm | 0.24367 | 0.24367 | 0.24367 | 0.0 | 2.60 Output | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.00 Modify | 0.022341 | 0.022341 | 0.022341 | 0.0 | 0.24 Other | | 0.66 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 112 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345209 -456.06012 -456.06012 338.62084 -658.76689 25.545067 1649.0843 -456.06012 0 1345300 -456.0665 -456.0665 11.662363 16.682541 8.4563206 9.848227 -456.0665 0 1345400 -456.06654 -456.06654 -4.8197864 -8.4032089 0.99275479 -7.048905 -456.06654 0 1345500 -456.06654 -456.06654 2.7023013 7.9624847 1.7245804 -1.5801613 -456.06654 0 1345600 -456.06654 -456.06654 0.18333372 0.21216389 0.22298613 0.11485113 -456.06654 0 1345700 -456.06654 -456.06654 0.055578431 -0.15391478 0.0060380352 0.31461203 -456.06654 0 1345800 -456.06654 -456.06654 0.0014696413 0.0022308249 -0.0011893535 0.0033674525 -456.06654 0 1345900 -456.06654 -456.06654 2.9236791e-06 -3.5460125e-06 4.1761389e-06 8.1409108e-06 -456.06654 0 1346000 -456.06654 -456.06654 -9.5782269e-09 -1.2337289e-08 -2.4489491e-09 -1.3948443e-08 -456.06654 0 1346014 -456.06654 -456.06654 -5.3824603e-09 -7.4659338e-10 -9.6603123e-09 -5.7404751e-09 -456.06654 0 Loop time of 7.99623 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 = -456.060115364 -456.066541198 -456.066541198 Force two-norm initial, final = 1.52145 1.79636e-11 Force max component initial, final = 1.34941 7.9063e-12 Final line search alpha, max atom move = 1 7.9063e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3327 | 6.3327 | 6.3327 | 0.0 | 79.20 Neigh | 0.43345 | 0.43345 | 0.43345 | 0.0 | 5.42 Comm | 0.38229 | 0.38229 | 0.38229 | 0.0 | 4.78 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.0016382 | 0.0016382 | 0.0016382 | 0.0 | 0.02 Other | | 0.8459 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346014 -455.90125 -455.90125 407.8918 -549.13294 66.150376 1706.658 -455.90125 0 1346100 -455.90741 -455.90741 6.4748278 14.354219 -24.609512 29.679776 -455.90741 0 1346200 -455.90748 -455.90748 -0.64532376 -1.6402116 -0.58365843 0.28789872 -455.90748 0 1346300 -455.90748 -455.90748 -2.4170682 -2.5522072 -1.8410391 -2.8579584 -455.90748 0 1346400 -455.90748 -455.90748 -0.01756571 -0.036545523 0.0019255494 -0.018077156 -455.90748 0 1346500 -455.90748 -455.90748 0.00062250504 0.0016937362 -0.00040481136 0.00057859028 -455.90748 0 1346537 -455.90748 -455.90748 -0.00013656013 -1.2593429e-05 0.00011296712 -0.00051005407 -455.90748 0 Loop time of 5.67848 on 1 procs for 523 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 = -455.901252685 -455.907478942 -455.907478942 Force two-norm initial, final = 1.53888 4.29695e-07 Force max component initial, final = 1.3969 4.17426e-07 Final line search alpha, max atom move = 1 4.17426e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7832 | 4.7832 | 4.7832 | 0.0 | 84.23 Neigh | 0.41402 | 0.41402 | 0.41402 | 0.0 | 7.29 Comm | 0.12614 | 0.12614 | 0.12614 | 0.0 | 2.22 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.02 Other | | 0.3539 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346537 -455.74976 -455.74976 332.91823 -695.60037 67.450415 1626.9047 -455.74976 0 1346600 -455.75523 -455.75523 -27.931048 -52.796321 20.807579 -51.804402 -455.75523 0 1346700 -455.75531 -455.75531 0.37256564 10.935661 -3.9753878 -5.8425763 -455.75531 0 1346800 -455.75531 -455.75531 -4.0264434 -9.7966054 -2.05498 -0.22774477 -455.75531 0 1346900 -455.75531 -455.75531 -0.03296292 0.07344463 -0.11244768 -0.059885706 -455.75531 0 1347000 -455.75531 -455.75531 -0.0055486475 0.0063939926 -0.024606541 0.0015666058 -455.75531 0 1347100 -455.75531 -455.75531 -0.00021583482 -0.0007570468 0.00040307107 -0.00029352873 -455.75531 0 1347119 -455.75531 -455.75531 4.4957586e-05 0.00029179192 -0.00026038156 0.0001034624 -455.75531 0 Loop time of 5.74462 on 1 procs for 582 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 = -455.749763697 -455.755308383 -455.755308383 Force two-norm initial, final = 1.51322 3.58985e-07 Force max component initial, final = 1.33198 2.39007e-07 Final line search alpha, max atom move = 1 2.39007e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6231 | 4.6231 | 4.6231 | 0.0 | 80.48 Neigh | 0.20931 | 0.20931 | 0.20931 | 0.0 | 3.64 Comm | 0.20542 | 0.20542 | 0.20542 | 0.0 | 3.58 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.02152 | 0.02152 | 0.02152 | 0.0 | 0.37 Other | | 0.685 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347119 -455.61284 -455.61284 367.29114 -480.79798 75.668801 1507.0026 -455.61284 0 1347200 -455.61745 -455.61745 -4.0985815 -7.3941652 -11.909308 7.0077282 -455.61745 0 1347300 -455.61747 -455.61747 1.2159574 0.023831488 -0.39827421 4.0223149 -455.61747 0 1347400 -455.61748 -455.61748 -0.91515409 -0.83100142 -1.2244358 -0.69002505 -455.61748 0 1347500 -455.61748 -455.61748 -0.37967176 0.31772702 -1.276573 -0.1801693 -455.61748 0 1347600 -455.61748 -455.61748 0.060788543 0.12210062 0.059282917 0.00098209155 -455.61748 0 1347700 -455.61748 -455.61748 0.012879029 -0.050707698 0.036691844 0.052652941 -455.61748 0 1347774 -455.61748 -455.61748 -0.0066860287 -0.017157926 0.0046258945 -0.0075260541 -455.61748 0 Loop time of 6.49054 on 1 procs for 655 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 = -455.612840384 -455.617475208 -455.617475208 Force two-norm initial, final = 1.3565 2.46842e-05 Force max component initial, final = 1.23409 1.40564e-05 Final line search alpha, max atom move = 1 1.40564e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2402 | 5.2402 | 5.2402 | 0.0 | 80.74 Neigh | 0.24415 | 0.24415 | 0.24415 | 0.0 | 3.76 Comm | 0.3368 | 0.3368 | 0.3368 | 0.0 | 5.19 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.0013139 | 0.0013139 | 0.0013139 | 0.0 | 0.02 Other | | 0.6678 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347774 -455.49654 -455.49654 260.46002 -566.69826 70.873347 1277.205 -455.49654 0 1347800 -455.49959 -455.49959 28.3084 147.34292 -135.64374 73.226012 -455.49959 0 1347900 -455.49983 -455.49983 3.570847 -2.7797958 -1.7685938 15.260931 -455.49983 0 1348000 -455.49984 -455.49984 0.28348361 -0.28622263 1.2395425 -0.10286904 -455.49984 0 1348100 -455.49984 -455.49984 0.083167041 -0.33061574 0.43747957 0.14263729 -455.49984 0 1348200 -455.49984 -455.49984 0.035221931 0.03642481 0.030646234 0.038594749 -455.49984 0 1348209 -455.49984 -455.49984 0.018461957 0.037358233 0.067124208 -0.049096571 -455.49984 0 Loop time of 4.39963 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 = -455.496544214 -455.499841087 -455.499841087 Force two-norm initial, final = 1.19365 7.54691e-05 Force max component initial, final = 1.04617 5.49881e-05 Final line search alpha, max atom move = 1 5.49881e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.396 | 3.396 | 3.396 | 0.0 | 77.19 Neigh | 0.3865 | 0.3865 | 0.3865 | 0.0 | 8.78 Comm | 0.1579 | 0.1579 | 0.1579 | 0.0 | 3.59 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.02 Other | | 0.4581 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24975 Ave neighs/atom = 215.302 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348209 -455.40307 -455.40307 242.96892 -414.34708 107.99244 1035.2614 -455.40307 0 1348300 -455.40519 -455.40519 -20.190737 -22.554394 -14.303589 -23.714227 -455.40519 0 1348400 -455.40521 -455.40521 -2.2475708 -1.4687168 -2.8968094 -2.3771863 -455.40521 0 1348500 -455.40521 -455.40521 0.042072468 -0.067906597 -0.11735813 0.31148213 -455.40521 0 1348600 -455.40521 -455.40521 0.00045354722 -0.0031663588 0.0085053847 -0.0039783843 -455.40521 0 1348700 -455.40521 -455.40521 3.9890856e-06 0.0012584292 0.00051367813 -0.00176014 -455.40521 0 1348800 -455.40521 -455.40521 -2.652334e-05 -1.9150746e-05 -2.5123499e-05 -3.5295774e-05 -455.40521 0 1348880 -455.40521 -455.40521 -1.4804479e-06 -2.6865539e-06 -5.9800487e-07 -1.156785e-06 -455.40521 0 Loop time of 6.6254 on 1 procs for 671 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 = -455.403072063 -455.405207869 -455.405207869 Force two-norm initial, final = 0.956148 2.73339e-09 Force max component initial, final = 0.84815 2.20165e-09 Final line search alpha, max atom move = 1 2.20165e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4115 | 5.4115 | 5.4115 | 0.0 | 81.68 Neigh | 0.2295 | 0.2295 | 0.2295 | 0.0 | 3.46 Comm | 0.31271 | 0.31271 | 0.31271 | 0.0 | 4.72 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0013382 | 0.0013382 | 0.0013382 | 0.0 | 0.02 Other | | 0.6701 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24975 Ave neighs/atom = 215.302 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348880 -455.33618 -455.33618 246.95033 -267.12723 237.48437 770.49386 -455.33618 0 1348900 -455.33724 -455.33724 20.57198 13.190577 26.20263 22.322731 -455.33724 0 1349000 -455.33737 -455.33737 0.86313549 -1.6414107 2.7252517 1.5055654 -455.33737 0 1349100 -455.33737 -455.33737 -0.99065638 -0.86676202 1.3773705 -3.4825776 -455.33737 0 1349200 -455.33737 -455.33737 -1.1192894 -0.65286961 -2.1173303 -0.58766821 -455.33737 0 1349300 -455.33737 -455.33737 0.086339833 0.36621802 0.46343378 -0.5706323 -455.33737 0 1349400 -455.33737 -455.33737 0.060530788 0.65482537 -0.23004085 -0.24319216 -455.33737 0 1349500 -455.33737 -455.33737 -0.13729609 -0.10816286 -0.21087915 -0.092846245 -455.33737 0 1349600 -455.33737 -455.33737 0.10742421 0.22264482 0.0040875708 0.095540236 -455.33737 0 1349700 -455.33737 -455.33737 5.1389479e-06 4.1943031e-06 4.7025311e-06 6.5200094e-06 -455.33737 0 1349800 -455.33737 -455.33737 4.0080111e-08 -1.4023129e-07 2.6690449e-07 -6.432866e-09 -455.33737 0 1349875 -455.33737 -455.33737 7.6609122e-09 8.6351708e-09 9.230241e-09 5.1173249e-09 -455.33737 0 Loop time of 9.52586 on 1 procs for 995 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.336184371 -455.337371418 -455.337371418 Force two-norm initial, final = 0.723607 1.23254e-11 Force max component initial, final = 0.631344 7.56378e-12 Final line search alpha, max atom move = 1 7.56378e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4704 | 7.4704 | 7.4704 | 0.0 | 78.42 Neigh | 0.23217 | 0.23217 | 0.23217 | 0.0 | 2.44 Comm | 0.53969 | 0.53969 | 0.53969 | 0.0 | 5.67 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.00 Modify | 0.0020051 | 0.0020051 | 0.0020051 | 0.0 | 0.02 Other | | 1.281 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349875 -455.29689 -455.29689 91.334123 -180.36391 23.44404 430.92224 -455.29689 0 1349900 -455.29722 -455.29722 32.27214 36.100603 34.559639 26.156179 -455.29722 0 1350000 -455.29728 -455.29728 -0.45925598 -1.2174566 -0.88463403 0.72432266 -455.29728 0 1350100 -455.29728 -455.29728 -0.404183 0.37765865 -1.9173388 0.32713113 -455.29728 0 1350200 -455.29728 -455.29728 -0.36409357 0.0074392393 -0.15081843 -0.94890152 -455.29728 0 1350300 -455.29728 -455.29728 0.020559701 0.12282383 0.019377811 -0.080522542 -455.29728 0 1350400 -455.29728 -455.29728 0.0069024875 -0.039665683 -0.0035796742 0.06395282 -455.29728 0 1350456 -455.29728 -455.29728 0.0061744231 0.014268389 -0.0094996006 0.01375448 -455.29728 0 Loop time of 5.59415 on 1 procs for 581 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 = -455.296888825 -455.297279766 -455.297279766 Force two-norm initial, final = 0.398663 2.23774e-05 Force max component initial, final = 0.353157 1.16951e-05 Final line search alpha, max atom move = 1 1.16951e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7295 | 4.7295 | 4.7295 | 0.0 | 84.54 Neigh | 0.12595 | 0.12595 | 0.12595 | 0.0 | 2.25 Comm | 0.26142 | 0.26142 | 0.26142 | 0.0 | 4.67 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.02 Other | | 0.4759 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24975 Ave neighs/atom = 215.302 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350456 -455.28621 -455.28621 27.266025 -35.631769 5.168506 112.26134 -455.28621 0 1350500 -455.28625 -455.28625 0.59981373 6.4070206 -8.2792047 3.6716253 -455.28625 0 1350600 -455.28625 -455.28625 -1.4176623 -1.9950466 -0.54127194 -1.7166685 -455.28625 0 1350700 -455.28625 -455.28625 0.12695097 0.25467057 -0.0070857314 0.13326809 -455.28625 0 1350800 -455.28625 -455.28625 0.061483711 -0.015483342 0.12490635 0.075028122 -455.28625 0 1350900 -455.28625 -455.28625 -0.00074177628 -0.00037276141 -0.00043983841 -0.001412729 -455.28625 0 1350950 -455.28625 -455.28625 -8.5206812e-06 -1.6702502e-05 6.2409849e-06 -1.5100526e-05 -455.28625 0 Loop time of 4.70336 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 = -455.286212591 -455.286249856 -455.286249856 Force two-norm initial, final = 0.102451 1.48024e-07 Force max component initial, final = 0.0920121 3.87517e-08 Final line search alpha, max atom move = 1 3.87517e-08 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9587 | 3.9587 | 3.9587 | 0.0 | 84.17 Neigh | 0.093413 | 0.093413 | 0.093413 | 0.0 | 1.99 Comm | 0.10857 | 0.10857 | 0.10857 | 0.0 | 2.31 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.02 Other | | 0.5415 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350950 -455.30413 -455.30413 27.187034 166.59157 35.02942 -120.05989 -455.30413 0 1351000 -455.30422 -455.30422 0.16973148 1.255391 -0.36799491 -0.37820162 -455.30422 0 1351100 -455.30422 -455.30422 -2.1430967 -4.1547328 -0.61356799 -1.6609893 -455.30422 0 1351200 -455.30422 -455.30422 -0.58037677 0.01364319 -1.4161542 -0.33861932 -455.30422 0 1351300 -455.30422 -455.30422 -2.9348949 -3.5397548 -2.5992146 -2.6657152 -455.30422 0 1351400 -455.30422 -455.30422 0.6587801 0.68025856 0.76560534 0.53047641 -455.30422 0 1351466 -455.30422 -455.30422 -0.097446829 -0.20132309 -0.13696478 0.045947375 -455.30422 0 Loop time of 4.91963 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 = -455.304126637 -455.304224978 -455.304224978 Force two-norm initial, final = 0.180408 0.000204425 Force max component initial, final = 0.136545 0.000165006 Final line search alpha, max atom move = 1 0.000165006 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2126 | 4.2126 | 4.2126 | 0.0 | 85.63 Neigh | 0.05098 | 0.05098 | 0.05098 | 0.0 | 1.04 Comm | 0.16691 | 0.16691 | 0.16691 | 0.0 | 3.39 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.02 Other | | 0.4879 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351466 -455.34918 -455.34918 -93.984405 241.65695 -100.10622 -423.50394 -455.34918 0 1351500 -455.34985 -455.34985 -13.744 -16.173316 -26.536456 1.4777714 -455.34985 0 1351600 -455.34992 -455.34992 -0.23454672 -3.3720747 2.8060038 -0.13756922 -455.34992 0 1351700 -455.34992 -455.34992 1.4764432 1.2236766 1.8730369 1.3326161 -455.34992 0 1351800 -455.34992 -455.34992 0.24007275 -0.038286275 0.40597636 0.35252816 -455.34992 0 1351900 -455.34992 -455.34992 -0.00067200265 0.010739884 -0.0084348073 -0.0043210842 -455.34992 0 1352000 -455.34992 -455.34992 -0.00018639933 -0.00023641156 -0.00015382802 -0.00016895841 -455.34992 0 1352035 -455.34992 -455.34992 5.7591772e-05 1.1031998e-05 -1.7427437e-05 0.00017917076 -455.34992 0 Loop time of 5.63164 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 = -455.349180246 -455.34992322 -455.34992322 Force two-norm initial, final = 0.43135 2.26771e-07 Force max component initial, final = 0.347123 1.46861e-07 Final line search alpha, max atom move = 1 1.46861e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7548 | 4.7548 | 4.7548 | 0.0 | 84.43 Neigh | 0.24024 | 0.24024 | 0.24024 | 0.0 | 4.27 Comm | 0.16872 | 0.16872 | 0.16872 | 0.0 | 3.00 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.02 Other | | 0.4665 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352035 -455.42334 -455.42334 -315.13984 186.48493 -213.98735 -917.91709 -455.42334 0 1352100 -455.42506 -455.42506 -17.984283 54.057582 -143.47555 35.46512 -455.42506 0 1352200 -455.42515 -455.42515 1.3474151 -0.48326201 2.9892633 1.5362439 -455.42515 0 1352300 -455.42515 -455.42515 -0.9588548 -1.8032228 -1.7315965 0.65825489 -455.42515 0 1352400 -455.42515 -455.42515 0.12323617 0.016045834 -0.05337574 0.40703842 -455.42515 0 1352500 -455.42515 -455.42515 0.47429908 0.53083564 0.27395657 0.61810503 -455.42515 0 1352600 -455.42515 -455.42515 0.13182807 0.11038169 0.19771747 0.087385066 -455.42515 0 1352700 -455.42515 -455.42515 0.022263717 0.087718259 -0.0070798436 -0.013847265 -455.42515 0 1352800 -455.42515 -455.42515 0.0001987568 0.0011052813 -0.000902098 0.00039308715 -455.42515 0 1352900 -455.42515 -455.42515 4.4597017e-07 -1.0061475e-06 2.564846e-07 2.0875734e-06 -455.42515 0 1352935 -455.42515 -455.42515 2.0564373e-08 6.023304e-08 4.2078563e-08 -4.0618485e-08 -455.42515 0 Loop time of 8.97048 on 1 procs for 900 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 = -455.423343538 -455.425149516 -455.425149516 Force two-norm initial, final = 0.81912 1.7273e-10 Force max component initial, final = 0.75227 4.93466e-11 Final line search alpha, max atom move = 1 4.93466e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1295 | 7.1295 | 7.1295 | 0.0 | 79.48 Neigh | 0.52293 | 0.52293 | 0.52293 | 0.0 | 5.83 Comm | 0.34818 | 0.34818 | 0.34818 | 0.0 | 3.88 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.018149 | 0.018149 | 0.018149 | 0.0 | 0.20 Other | | 0.9513 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352935 -455.5256 -455.5256 -217.27192 397.96914 27.538222 -1077.3231 -455.5256 0 1353000 -455.52809 -455.52809 9.111378 -45.019515 -2.5494434 74.903092 -455.52809 0 1353100 -455.52825 -455.52825 7.7095935 4.3367493 -1.0491764 19.841208 -455.52825 0 1353200 -455.52826 -455.52826 -0.73110958 -0.53920377 -0.39399584 -1.2601291 -455.52826 0 1353300 -455.52826 -455.52826 -0.062901092 0.032845711 -0.00098646346 -0.22056252 -455.52826 0 1353400 -455.52826 -455.52826 0.0013301684 -0.022668659 0.0086843528 0.017974811 -455.52826 0 1353500 -455.52826 -455.52826 0.049864622 0.029346257 0.061310577 0.058937032 -455.52826 0 1353600 -455.52826 -455.52826 -0.0047234003 -0.0075567167 -0.0026156521 -0.003997832 -455.52826 0 1353700 -455.52826 -455.52826 1.2665653e-06 6.4618112e-05 -2.8826692e-05 -3.1991724e-05 -455.52826 0 1353795 -455.52826 -455.52826 8.5286912e-09 -1.5896159e-09 2.6012701e-09 2.4574419e-08 -455.52826 0 Loop time of 8.5769 on 1 procs for 860 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.525601901 -455.528255589 -455.528255589 Force two-norm initial, final = 0.982602 2.13173e-11 Force max component initial, final = 0.882671 2.01356e-11 Final line search alpha, max atom move = 1 2.01356e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7825 | 6.7825 | 6.7825 | 0.0 | 79.08 Neigh | 0.4736 | 0.4736 | 0.4736 | 0.0 | 5.52 Comm | 0.37078 | 0.37078 | 0.37078 | 0.0 | 4.32 Output | 0.020697 | 0.020697 | 0.020697 | 0.0 | 0.24 Modify | 0.0017271 | 0.0017271 | 0.0017271 | 0.0 | 0.02 Other | | 0.9276 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 98 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353795 -455.65062 -455.65062 -136.97291 524.32183 25.123859 -960.36441 -455.65062 0 1353800 -455.65292 -455.65292 -92.03417 66.538079 -156.27369 -186.3669 -455.65292 0 1353900 -455.65412 -455.65412 -14.844271 -18.954421 -0.25887967 -25.319511 -455.65412 0 1354000 -455.65418 -455.65418 -0.60589502 -0.7058127 -6.1229115 5.0110391 -455.65418 0 1354100 -455.65418 -455.65418 -1.1104293 -0.73723491 -2.2963244 -0.29772852 -455.65418 0 1354200 -455.65418 -455.65418 -0.2487538 -0.28081688 -0.35876586 -0.10667864 -455.65418 0 1354300 -455.65418 -455.65418 -0.0029380094 -0.0023427188 -0.022440482 0.015969172 -455.65418 0 1354309 -455.65418 -455.65418 -0.0029525847 -0.0046653293 -0.00065614656 -0.0035362783 -455.65418 0 Loop time of 5.31827 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 = -455.65061652 -455.654177952 -455.654177952 Force two-norm initial, final = 0.955536 6.3776e-06 Force max component initial, final = 0.786671 3.82022e-06 Final line search alpha, max atom move = 1 3.82022e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3508 | 4.3508 | 4.3508 | 0.0 | 81.81 Neigh | 0.40903 | 0.40903 | 0.40903 | 0.0 | 7.69 Comm | 0.16792 | 0.16792 | 0.16792 | 0.0 | 3.16 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.017331 | 0.017331 | 0.017331 | 0.0 | 0.33 Other | | 0.373 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354309 -455.79601 -455.79601 -179.44398 576.80966 22.983169 -1138.1248 -455.79601 0 1354400 -455.8005 -455.8005 -27.783224 -21.538127 -72.267088 10.455543 -455.8005 0 1354500 -455.80062 -455.80062 -1.8075424 0.11339318 1.0498959 -6.5859161 -455.80062 0 1354600 -455.80062 -455.80062 1.0169029 -0.61853257 1.2739794 2.395262 -455.80062 0 1354700 -455.80062 -455.80062 -0.0073171911 0.016653022 0.026339713 -0.064944309 -455.80062 0 1354800 -455.80062 -455.80062 0.1886067 0.2349618 0.21128524 0.11957304 -455.80062 0 1354856 -455.80062 -455.80062 0.040447601 0.048791401 0.032725046 0.039826357 -455.80062 0 Loop time of 5.61972 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 = -455.796009433 -455.800622571 -455.800622571 Force two-norm initial, final = 1.11131 6.02246e-05 Force max component initial, final = 0.932081 3.99421e-05 Final line search alpha, max atom move = 1 3.99421e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5059 | 4.5059 | 4.5059 | 0.0 | 80.18 Neigh | 0.50411 | 0.50411 | 0.50411 | 0.0 | 8.97 Comm | 0.2062 | 0.2062 | 0.2062 | 0.0 | 3.67 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.017363 | 0.017363 | 0.017363 | 0.0 | 0.31 Other | | 0.386 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25053 ave 25053 max 25053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25053 Ave neighs/atom = 215.974 Neighbor list builds = 91 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354856 -455.95486 -455.95486 -235.99925 670.35262 -60.215839 -1318.1345 -455.95486 0 1354900 -455.95994 -455.95994 55.520853 112.40493 31.280459 22.877167 -455.95994 0 1355000 -455.9604 -455.9604 -26.386778 -0.96874291 -20.777638 -57.413953 -455.9604 0 1355100 -455.96041 -455.96041 0.71969358 -0.61152171 1.7587219 1.0118806 -455.96041 0 1355200 -455.96041 -455.96041 -0.31283778 -1.5587752 0.26467067 0.35559118 -455.96041 0 1355300 -455.96041 -455.96041 -0.27708132 -0.37324468 0.066637098 -0.52463637 -455.96041 0 1355399 -455.96041 -455.96041 -0.0051135507 -0.00049213318 0.013908353 -0.028756872 -455.96041 0 Loop time of 5.66196 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 = -455.954864344 -455.960410836 -455.960410836 Force two-norm initial, final = 1.27956 2.84063e-05 Force max component initial, final = 1.07924 2.35483e-05 Final line search alpha, max atom move = 1 2.35483e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1555 | 4.1555 | 4.1555 | 0.0 | 73.39 Neigh | 0.45847 | 0.45847 | 0.45847 | 0.0 | 8.10 Comm | 0.44865 | 0.44865 | 0.44865 | 0.0 | 7.92 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.021482 | 0.021482 | 0.021482 | 0.0 | 0.38 Other | | 0.5776 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355399 -456.11893 -456.11893 -274.0632 575.83887 -48.686333 -1349.3421 -456.11893 0 1355400 -456.11927 -456.11927 158.25558 250.59021 112.60646 111.57006 -456.11927 0 1355500 -456.12479 -456.12479 -17.721637 -5.8021506 -22.776714 -24.586046 -456.12479 0 1355600 -456.1248 -456.1248 -5.076085 -4.7069087 -10.928764 0.4074173 -456.1248 0 1355700 -456.1248 -456.1248 -0.34402575 -0.9094913 0.10139199 -0.22397794 -456.1248 0 1355800 -456.1248 -456.1248 -0.012093885 0.00036360129 -0.037171423 0.00052616635 -456.1248 0 1355900 -456.1248 -456.1248 -1.2301855e-05 -1.5514093e-05 -1.5852456e-05 -5.5390165e-06 -456.1248 0 1356000 -456.1248 -456.1248 2.1865301e-08 6.6237834e-08 9.9508157e-08 -1.0015009e-07 -456.1248 0 1356100 -456.1248 -456.1248 2.5858199e-08 3.9480506e-08 1.2941908e-08 2.5152184e-08 -456.1248 0 1356118 -456.1248 -456.1248 -3.9861858e-09 5.8297066e-09 -2.6515654e-08 8.7273896e-09 -456.1248 0 Loop time of 7.10565 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 = -456.11892892 -456.124798393 -456.124798393 Force two-norm initial, final = 1.27396 2.40223e-11 Force max component initial, final = 1.10451 2.17009e-11 Final line search alpha, max atom move = 1 2.17009e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.095 | 6.095 | 6.095 | 0.0 | 85.78 Neigh | 0.26019 | 0.26019 | 0.26019 | 0.0 | 3.66 Comm | 0.19787 | 0.19787 | 0.19787 | 0.0 | 2.78 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.021841 | 0.021841 | 0.021841 | 0.0 | 0.31 Other | | 0.5304 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356118 -456.27771 -456.27771 -290.38794 575.71729 -103.22367 -1343.6574 -456.27771 0 1356200 -456.28317 -456.28317 18.967101 30.653268 72.233143 -45.985109 -456.28317 0 1356300 -456.28339 -456.28339 7.1381821 27.37196 4.6191287 -10.576543 -456.28339 0 1356400 -456.28339 -456.28339 -0.77449025 4.3783301 -0.48758434 -6.2142165 -456.28339 0 1356500 -456.28339 -456.28339 -0.44249626 -0.5822256 -0.45382411 -0.29143907 -456.28339 0 1356600 -456.28339 -456.28339 0.0049923483 -0.0076099116 -0.0015270439 0.024114 -456.28339 0 1356700 -456.28339 -456.28339 0.0050227613 0.008845374 -0.0034152017 0.0096381115 -456.28339 0 1356800 -456.28339 -456.28339 0.00051687519 0.0015300612 0.00020673599 -0.00018617161 -456.28339 0 1356900 -456.28339 -456.28339 2.3319627e-07 2.5571617e-07 1.8248822e-07 2.6138442e-07 -456.28339 0 1356966 -456.28339 -456.28339 7.8749838e-10 -3.7900099e-08 3.427494e-08 5.9876544e-09 -456.28339 0 Loop time of 8.45832 on 1 procs for 848 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 = -456.277711197 -456.283392262 -456.283392262 Force two-norm initial, final = 1.26737 4.35798e-11 Force max component initial, final = 1.09958 3.09994e-11 Final line search alpha, max atom move = 1 3.09994e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8561 | 6.8561 | 6.8561 | 0.0 | 81.06 Neigh | 0.53054 | 0.53054 | 0.53054 | 0.0 | 6.27 Comm | 0.31267 | 0.31267 | 0.31267 | 0.0 | 3.70 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.0016539 | 0.0016539 | 0.0016539 | 0.0 | 0.02 Other | | 0.757 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 Neighbor list builds = 104 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356966 -456.42022 -456.42022 -253.59304 472.38045 -63.951506 -1169.2081 -456.42022 0 1357000 -456.42439 -456.42439 -0.31764087 5.7258146 12.805123 -19.48386 -456.42439 0 1357100 -456.42471 -456.42471 -2.9697745 -15.259828 -1.8751663 8.2256706 -456.42471 0 1357200 -456.42472 -456.42472 -2.2445921 -2.7018481 -0.32128656 -3.7106415 -456.42472 0 1357300 -456.42472 -456.42472 1.1670539 1.3638233 1.370049 0.76728952 -456.42472 0 1357400 -456.42472 -456.42472 0.0029772181 0.0037272767 0.0029872705 0.0022171071 -456.42472 0 1357500 -456.42472 -456.42472 7.8835902e-05 2.2392018e-05 1.6602101e-05 0.00019751359 -456.42472 0 1357600 -456.42472 -456.42472 2.2648215e-06 5.6152026e-06 5.7821285e-06 -4.6028665e-06 -456.42472 0 1357700 -456.42472 -456.42472 -8.8637399e-08 -5.854294e-08 -1.1852757e-07 -8.8841688e-08 -456.42472 0 1357800 -456.42472 -456.42472 -9.121893e-09 -1.8520424e-09 -2.9559426e-08 4.0457889e-09 -456.42472 0 1357830 -456.42472 -456.42472 -1.2610965e-08 -8.3293977e-09 -9.1333881e-09 -2.0370108e-08 -456.42472 0 Loop time of 8.49032 on 1 procs for 864 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 = -456.420219651 -456.424717249 -456.424717249 Force two-norm initial, final = 1.09634 2.24568e-11 Force max component initial, final = 0.956576 1.66681e-11 Final line search alpha, max atom move = 1 1.66681e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9412 | 6.9412 | 6.9412 | 0.0 | 81.75 Neigh | 0.46291 | 0.46291 | 0.46291 | 0.0 | 5.45 Comm | 0.27508 | 0.27508 | 0.27508 | 0.0 | 3.24 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0016465 | 0.0016465 | 0.0016465 | 0.0 | 0.02 Other | | 0.8091 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357830 -456.53443 -456.53443 -37.080241 500.18057 114.02695 -725.44824 -456.53443 0 1357900 -456.53669 -456.53669 14.5841 56.272513 -22.780224 10.260011 -456.53669 0 1358000 -456.53676 -456.53676 -2.1671076 -0.34053139 -2.841298 -3.3194935 -456.53676 0 1358100 -456.53677 -456.53677 -0.29092605 -1.4131343 -0.27191578 0.81227194 -456.53677 0 1358200 -456.53677 -456.53677 0.99858093 -1.0985224 2.2883407 1.8059245 -456.53677 0 1358300 -456.53677 -456.53677 0.092731519 0.086467118 -0.15096129 0.34268873 -456.53677 0 1358400 -456.53677 -456.53677 0.08420017 0.12775156 0.086340591 0.038508358 -456.53677 0 1358500 -456.53677 -456.53677 -4.045779e-05 0.00017119357 0.00072915573 -0.0010217227 -456.53677 0 1358600 -456.53677 -456.53677 4.9574469e-08 2.3861199e-07 -1.1998997e-07 3.0101383e-08 -456.53677 0 1358700 -456.53677 -456.53677 -4.8523432e-08 -1.1142034e-08 -8.3365985e-08 -5.1062278e-08 -456.53677 0 1358755 -456.53677 -456.53677 -4.8468258e-08 -6.5152827e-08 -7.306739e-08 -7.1845573e-09 -456.53677 0 Loop time of 9.06529 on 1 procs for 925 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 = -456.534431977 -456.536770032 -456.536770032 Force two-norm initial, final = 0.779681 8.2741e-11 Force max component initial, final = 0.593386 5.97658e-11 Final line search alpha, max atom move = 1 5.97658e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3371 | 7.3371 | 7.3371 | 0.0 | 80.94 Neigh | 0.38142 | 0.38142 | 0.38142 | 0.0 | 4.21 Comm | 0.32752 | 0.32752 | 0.32752 | 0.0 | 3.61 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.018126 | 0.018126 | 0.018126 | 0.0 | 0.20 Other | | 1.001 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358755 -456.61039 -456.61039 -121.69608 175.6394 155.2134 -695.94105 -456.61039 0 1358800 -456.61155 -456.61155 0.79846749 13.42336 -5.9215749 -5.1063831 -456.61155 0 1358900 -456.61161 -456.61161 0.27595703 1.8949388 -0.94806001 -0.11900771 -456.61161 0 1359000 -456.61161 -456.61161 0.01301648 -0.19455152 -0.74394451 0.97754547 -456.61161 0 1359100 -456.61161 -456.61161 -0.033754892 -0.13421526 -0.10972978 0.14268036 -456.61161 0 1359200 -456.61161 -456.61161 -1.8070739e-05 0.00053216549 -0.0015035599 0.00091718217 -456.61161 0 1359261 -456.61161 -456.61161 0.008060432 0.011762866 0.0089656861 0.0034527442 -456.61161 0 Loop time of 4.92475 on 1 procs for 506 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 = -456.610387648 -456.611607923 -456.611607923 Force two-norm initial, final = 0.630995 1.24556e-05 Force max component initial, final = 0.569229 9.61957e-06 Final line search alpha, max atom move = 1 9.61957e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1231 | 4.1231 | 4.1231 | 0.0 | 83.72 Neigh | 0.18484 | 0.18484 | 0.18484 | 0.0 | 3.75 Comm | 0.1596 | 0.1596 | 0.1596 | 0.0 | 3.24 Output | 0.016488 | 0.016488 | 0.016488 | 0.0 | 0.33 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.02 Other | | 0.4397 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359261 -456.64154 -456.64154 94.666146 12.353007 217.86438 53.781053 -456.64154 0 1359300 -456.64166 -456.64166 -4.6391033 -27.803196 -5.349111 19.234997 -456.64166 0 1359400 -456.64166 -456.64166 -0.52422724 2.8796368 -1.2937913 -3.1585273 -456.64166 0 1359500 -456.64167 -456.64167 0.48038461 0.21273118 1.1211765 0.10724613 -456.64167 0 1359600 -456.64167 -456.64167 1.3949783 3.5343713 0.56225775 0.088305712 -456.64167 0 1359700 -456.64167 -456.64167 0.17832294 0.5788892 0.31682146 -0.36074182 -456.64167 0 1359800 -456.64167 -456.64167 0.21723282 0.31092891 0.12213492 0.21863462 -456.64167 0 1359871 -456.64167 -456.64167 -0.0069844963 -0.0010462487 -0.0058256279 -0.014081612 -456.64167 0 Loop time of 5.7948 on 1 procs for 610 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 = -456.641538749 -456.641665461 -456.641665461 Force two-norm initial, final = 0.196875 3.37075e-05 Force max component initial, final = 0.178184 1.15174e-05 Final line search alpha, max atom move = 1 1.15174e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7404 | 4.7404 | 4.7404 | 0.0 | 81.80 Neigh | 0.098128 | 0.098128 | 0.098128 | 0.0 | 1.69 Comm | 0.32722 | 0.32722 | 0.32722 | 0.0 | 5.65 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.02 Other | | 0.6277 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359871 -456.62576 -456.62576 -32.260289 -383.28791 212.00826 74.498783 -456.62576 0 1359900 -456.62585 -456.62585 4.2586149 -9.0595588 9.3063399 12.529064 -456.62585 0 1360000 -456.62585 -456.62585 0.44672471 0.33968486 0.56627642 0.43421285 -456.62585 0 1360100 -456.62585 -456.62585 0.12121265 0.052515043 0.087917051 0.22320585 -456.62585 0 1360200 -456.62585 -456.62585 0.14151644 0.16485678 0.17083452 0.088858028 -456.62585 0 1360300 -456.62585 -456.62585 -0.0067929971 0.026746237 -0.047955351 0.00083012308 -456.62585 0 1360400 -456.62585 -456.62585 -0.0069140567 -0.0083090791 -0.0077717584 -0.0046613326 -456.62585 0 1360500 -456.62585 -456.62585 -0.00015819902 -0.00016105048 7.3624333e-05 -0.00038717093 -456.62585 0 1360600 -456.62585 -456.62585 3.2934213e-05 -1.7863775e-05 5.8509135e-06 0.0001108155 -456.62585 0 1360700 -456.62585 -456.62585 7.7053371e-09 1.1776782e-08 1.5348197e-08 -4.0089679e-09 -456.62585 0 1360797 -456.62585 -456.62585 -1.2198805e-09 1.286668e-09 9.9776887e-10 -5.9440782e-09 -456.62585 0 Loop time of 8.65729 on 1 procs for 926 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 = -456.625763147 -456.62584799 -456.62584799 Force two-norm initial, final = 0.366578 5.7406e-12 Force max component initial, final = 0.313494 4.86149e-12 Final line search alpha, max atom move = 1 4.86149e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.636 | 7.636 | 7.636 | 0.0 | 88.20 Neigh | 0.066326 | 0.066326 | 0.066326 | 0.0 | 0.77 Comm | 0.20386 | 0.20386 | 0.20386 | 0.0 | 2.35 Output | 0.020685 | 0.020685 | 0.020685 | 0.0 | 0.24 Modify | 0.0018156 | 0.0018156 | 0.0018156 | 0.0 | 0.02 Other | | 0.7286 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360797 -456.56998 -456.56998 47.715453 -593.43908 211.39988 525.18556 -456.56998 0 1360800 -456.57016 -456.57016 -243.78375 -136.60585 -643.10615 48.360748 -456.57016 0 1360900 -456.57081 -456.57081 -9.0689657 -3.2206637 -1.4823743 -22.503859 -456.57081 0 1361000 -456.57081 -456.57081 0.47016272 0.021583047 0.084587747 1.3043174 -456.57081 0 1361100 -456.57081 -456.57081 0.075050597 0.26771703 -0.07960432 0.037039081 -456.57081 0 1361200 -456.57081 -456.57081 0.16565334 0.3353579 -0.13786937 0.29947151 -456.57081 0 1361300 -456.57081 -456.57081 0.0019782803 0.0030057834 0.00130309 0.0016259677 -456.57081 0 1361400 -456.57081 -456.57081 0.00011984924 9.2033047e-05 0.00018654709 8.096757e-05 -456.57081 0 1361500 -456.57081 -456.57081 3.1733353e-06 4.9683693e-06 -2.2713984e-06 6.823035e-06 -456.57081 0 1361600 -456.57081 -456.57081 -7.8219577e-10 -8.0011808e-09 7.9722666e-09 -2.3176731e-09 -456.57081 0 1361601 -456.57081 -456.57081 1.5822272e-09 3.11556e-09 -4.1878829e-09 5.8190046e-09 -456.57081 0 Loop time of 7.80962 on 1 procs for 804 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 = -456.569977644 -456.570813934 -456.570813934 Force two-norm initial, final = 0.688225 9.37083e-12 Force max component initial, final = 0.485369 4.75876e-12 Final line search alpha, max atom move = 1 4.75876e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4405 | 6.4405 | 6.4405 | 0.0 | 82.47 Neigh | 0.23073 | 0.23073 | 0.23073 | 0.0 | 2.95 Comm | 0.20552 | 0.20552 | 0.20552 | 0.0 | 2.63 Output | 0.016706 | 0.016706 | 0.016706 | 0.0 | 0.21 Modify | 0.022006 | 0.022006 | 0.022006 | 0.0 | 0.28 Other | | 0.8942 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361601 -456.48362 -456.48362 268.49462 -483.63166 341.27365 947.84188 -456.48362 0 1361700 -456.48568 -456.48568 -7.2963659 9.1465838 -18.923119 -12.112562 -456.48568 0 1361800 -456.48568 -456.48568 2.7166053 3.7060699 2.5401081 1.9036377 -456.48568 0 1361900 -456.48569 -456.48569 -1.0129222 -1.4774228 -0.080388896 -1.4809548 -456.48569 0 1362000 -456.48569 -456.48569 0.0029405205 -0.01114024 -0.018431615 0.038393416 -456.48569 0 1362100 -456.48569 -456.48569 0.0003919402 0.00096310865 2.194053e-05 0.00019077141 -456.48569 0 1362200 -456.48569 -456.48569 9.794769e-06 1.4267034e-05 2.3977955e-06 1.2719478e-05 -456.48569 0 1362293 -456.48569 -456.48569 -2.3343214e-07 -3.4776767e-07 -1.3026883e-07 -2.2225992e-07 -456.48569 0 Loop time of 6.80142 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.483618404 -456.485685028 -456.485685028 Force two-norm initial, final = 0.947697 3.56674e-10 Force max component initial, final = 0.775257 2.84556e-10 Final line search alpha, max atom move = 1 2.84556e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6778 | 5.6778 | 5.6778 | 0.0 | 83.48 Neigh | 0.37071 | 0.37071 | 0.37071 | 0.0 | 5.45 Comm | 0.19177 | 0.19177 | 0.19177 | 0.0 | 2.82 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0013726 | 0.0013726 | 0.0013726 | 0.0 | 0.02 Other | | 0.5595 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 63 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362293 -456.37671 -456.37671 251.82589 -684.41728 348.25034 1091.6446 -456.37671 0 1362300 -456.37877 -456.37877 -217.54295 -723.86224 93.208133 -21.974763 -456.37877 0 1362400 -456.37957 -456.37957 40.709776 35.419376 47.051721 39.658229 -456.37957 0 1362500 -456.37958 -456.37958 -1.0654199 -2.0508334 -0.92936093 -0.21606537 -456.37958 0 1362600 -456.37958 -456.37958 0.28210715 -0.054281264 0.2890681 0.6115346 -456.37958 0 1362700 -456.37958 -456.37958 -8.2940276e-05 -0.013324217 0.0087453755 0.0043300208 -456.37958 0 1362770 -456.37958 -456.37958 1.1259668e-05 -0.00020707835 1.2244853e-05 0.0002286125 -456.37958 0 Loop time of 4.87068 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 = -456.376714584 -456.379583684 -456.379583684 Force two-norm initial, final = 1.13298 3.61637e-07 Force max component initial, final = 0.893018 1.86993e-07 Final line search alpha, max atom move = 1 1.86993e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4964 | 3.4964 | 3.4964 | 0.0 | 71.78 Neigh | 0.31776 | 0.31776 | 0.31776 | 0.0 | 6.52 Comm | 0.23908 | 0.23908 | 0.23908 | 0.0 | 4.91 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.02 Other | | 0.8163 | | | 16.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362770 -456.46628 -456.46628 -181.23175 15.767788 296.30581 -855.76883 -456.46628 0 1362800 -456.46784 -456.46784 -47.628222 -65.16021 -3.0509333 -74.673523 -456.46784 0 1362900 -456.46803 -456.46803 1.0478422 -9.6646387 -4.0681298 16.876295 -456.46803 0 1363000 -456.46804 -456.46804 0.097340948 -1.6362734 0.58387043 1.3444258 -456.46804 0 1363100 -456.46804 -456.46804 -1.2161905 -1.2025555 -1.8158687 -0.63014726 -456.46804 0 1363200 -456.46804 -456.46804 -0.017292142 -0.032467981 -0.028348165 0.0089397202 -456.46804 0 1363300 -456.46804 -456.46804 -1.0837949e-05 7.011544e-06 -1.1874614e-05 -2.7650778e-05 -456.46804 0 1363400 -456.46804 -456.46804 -4.7998183e-07 -8.6456322e-07 1.9410277e-07 -7.6948502e-07 -456.46804 0 1363500 -456.46804 -456.46804 -3.2086919e-08 1.0972657e-07 1.1656426e-07 -3.2255159e-07 -456.46804 0 1363600 -456.46804 -456.46804 3.3136665e-08 3.1570844e-08 -2.5650127e-09 7.0404164e-08 -456.46804 0 1363700 -456.46804 -456.46804 -1.1788004e-08 -2.6485908e-08 -1.4532991e-08 5.6548868e-09 -456.46804 0 1363738 -456.46804 -456.46804 -3.515105e-09 -7.3859457e-09 3.8311649e-09 -6.9905342e-09 -456.46804 0 Loop time of 9.28557 on 1 procs for 968 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.466284385 -456.468037518 -456.468037518 Force two-norm initial, final = 0.776591 1.04712e-11 Force max component initial, final = 0.700168 6.04231e-12 Final line search alpha, max atom move = 1 6.04231e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7309 | 7.7309 | 7.7309 | 0.0 | 83.26 Neigh | 0.2621 | 0.2621 | 0.2621 | 0.0 | 2.82 Comm | 0.3558 | 0.3558 | 0.3558 | 0.0 | 3.83 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.0019257 | 0.0019257 | 0.0019257 | 0.0 | 0.02 Other | | 0.9344 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363738 -456.35906 -456.35906 159.40184 -838.88158 259.44523 1057.6419 -456.35906 0 1363800 -456.36171 -456.36171 -47.499115 -40.502275 -78.144668 -23.850401 -456.36171 0 1363900 -456.36174 -456.36174 -6.3137634 -7.1789973 -6.9901375 -4.7721554 -456.36174 0 1364000 -456.36174 -456.36174 -0.4481904 -1.3040047 -0.67881234 0.63824586 -456.36174 0 1364100 -456.36174 -456.36174 -0.11231705 -0.05039911 -0.18309179 -0.10346024 -456.36174 0 1364200 -456.36174 -456.36174 -4.5182855e-05 -4.4497919e-05 -8.2821901e-05 -8.2287452e-06 -456.36174 0 1364300 -456.36174 -456.36174 -5.371997e-07 -6.5102839e-07 3.0680898e-08 -9.9125162e-07 -456.36174 0 1364400 -456.36174 -456.36174 -1.7887973e-08 -2.8342387e-08 -1.8910241e-08 -6.41129e-09 -456.36174 0 1364418 -456.36174 -456.36174 1.3108754e-09 3.8865921e-09 -2.8444325e-09 2.8904667e-09 -456.36174 0 Loop time of 6.65827 on 1 procs for 680 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 = -456.359055144 -456.361741861 -456.361741861 Force two-norm initial, final = 1.16166 5.83445e-12 Force max component initial, final = 0.865234 3.18086e-12 Final line search alpha, max atom move = 1 3.18086e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6559 | 5.6559 | 5.6559 | 0.0 | 84.95 Neigh | 0.28163 | 0.28163 | 0.28163 | 0.0 | 4.23 Comm | 0.21108 | 0.21108 | 0.21108 | 0.0 | 3.17 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.001343 | 0.001343 | 0.001343 | 0.0 | 0.02 Other | | 0.508 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364418 -456.24964 -456.24964 232.4211 -773.66871 359.76334 1111.1687 -456.24964 0 1364500 -456.25248 -456.25248 24.367194 -34.940477 57.236332 50.805727 -456.25248 0 1364600 -456.2525 -456.2525 1.1199726 -0.347327 1.2423669 2.464878 -456.2525 0 1364700 -456.2525 -456.2525 -0.34589672 0.80409674 -3.1429854 1.3011985 -456.2525 0 1364800 -456.2525 -456.2525 0.0069550733 0.094347008 -0.31230162 0.23881983 -456.2525 0 1364900 -456.2525 -456.2525 -3.120283e-05 0.00027300011 -0.00047126236 0.00010465376 -456.2525 0 1365000 -456.2525 -456.2525 -2.7997648e-07 -3.7569288e-07 -1.3623369e-07 -3.2800287e-07 -456.2525 0 1365079 -456.2525 -456.2525 5.5302835e-09 -2.514561e-08 -1.2194698e-09 4.295593e-08 -456.2525 0 Loop time of 6.49211 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 = -456.249638033 -456.252504716 -456.252504716 Force two-norm initial, final = 1.1855 5.81487e-11 Force max component initial, final = 0.909117 3.51404e-11 Final line search alpha, max atom move = 1 3.51404e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3061 | 5.3061 | 5.3061 | 0.0 | 81.73 Neigh | 0.36674 | 0.36674 | 0.36674 | 0.0 | 5.65 Comm | 0.21812 | 0.21812 | 0.21812 | 0.0 | 3.36 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0013199 | 0.0013199 | 0.0013199 | 0.0 | 0.02 Other | | 0.5996 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365079 -456.14701 -456.14701 253.26126 -616.18612 315.5752 1060.3947 -456.14701 0 1365100 -456.1492 -456.1492 -3.1667747 34.97755 -113.2807 68.802827 -456.1492 0 1365200 -456.14955 -456.14955 4.350651 24.694121 12.621198 -24.263367 -456.14955 0 1365300 -456.14957 -456.14957 -1.0034803 -1.2702036 -0.56843822 -1.1717991 -456.14957 0 1365400 -456.14957 -456.14957 0.25588633 0.25654834 0.36365064 0.14746001 -456.14957 0 1365500 -456.14957 -456.14957 0.12126641 -0.048792788 0.32244056 0.090151471 -456.14957 0 1365600 -456.14957 -456.14957 0.0003927788 -0.00068527034 0.0018208653 4.2741403e-05 -456.14957 0 1365700 -456.14957 -456.14957 2.6506179e-07 8.7649235e-07 -2.775314e-06 2.694007e-06 -456.14957 0 1365782 -456.14957 -456.14957 -1.8446251e-08 -1.1813527e-07 7.7758104e-08 -1.4961586e-08 -456.14957 0 Loop time of 7.17636 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 = -456.147012008 -456.149569707 -456.149569707 Force two-norm initial, final = 1.07496 1.49659e-10 Force max component initial, final = 0.867703 9.67039e-11 Final line search alpha, max atom move = 1 9.67039e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6745 | 5.6745 | 5.6745 | 0.0 | 79.07 Neigh | 0.54405 | 0.54405 | 0.54405 | 0.0 | 7.58 Comm | 0.24021 | 0.24021 | 0.24021 | 0.0 | 3.35 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0013824 | 0.0013824 | 0.0013824 | 0.0 | 0.02 Other | | 0.7159 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365782 -456.05889 -456.05889 192.27803 -595.60057 260.18571 912.24893 -456.05889 0 1365800 -456.06048 -456.06048 -6.5336654 38.937457 -10.588657 -47.949797 -456.06048 0 1365900 -456.06073 -456.06073 -2.4707668 -1.8132293 -3.4215599 -2.1775112 -456.06073 0 1366000 -456.06073 -456.06073 -0.19139469 -0.80248175 0.61038308 -0.38208539 -456.06073 0 1366100 -456.06073 -456.06073 0.04668168 0.0089116425 0.13090509 0.00022830519 -456.06073 0 1366200 -456.06073 -456.06073 0.0050498058 -0.060305737 0.10457713 -0.029121972 -456.06073 0 1366300 -456.06073 -456.06073 2.1910458e-06 -1.0080943e-05 -3.7030665e-05 5.3684745e-05 -456.06073 0 1366400 -456.06073 -456.06073 -1.6603458e-07 1.3325313e-06 -1.3626236e-06 -4.680114e-07 -456.06073 0 1366441 -456.06073 -456.06073 2.322559e-09 8.1037356e-09 -1.5039338e-08 1.3903279e-08 -456.06073 0 Loop time of 6.44128 on 1 procs for 659 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 = -456.05888574 -456.060730641 -456.060730641 Force two-norm initial, final = 0.948499 7.35819e-11 Force max component initial, final = 0.746611 1.53738e-11 Final line search alpha, max atom move = 1 1.53738e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.477 | 5.477 | 5.477 | 0.0 | 85.03 Neigh | 0.32589 | 0.32589 | 0.32589 | 0.0 | 5.06 Comm | 0.2586 | 0.2586 | 0.2586 | 0.0 | 4.01 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.00 Modify | 0.0013154 | 0.0013154 | 0.0013154 | 0.0 | 0.02 Other | | 0.3782 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366441 -455.98867 -455.98867 155.83542 -452.30729 199.12625 720.68729 -455.98867 0 1366500 -455.98978 -455.98978 -22.257056 -39.518976 -7.5584097 -19.693784 -455.98978 0 1366600 -455.9898 -455.9898 2.0501118 5.6560376 0.47700934 0.01728847 -455.9898 0 1366700 -455.9898 -455.9898 0.45708637 2.8248362 -1.0329204 -0.42065673 -455.9898 0 1366800 -455.9898 -455.9898 -0.91860414 -1.4536028 -0.29690063 -1.005309 -455.9898 0 1366870 -455.9898 -455.9898 -0.061193283 0.018660892 -0.10311584 -0.099124899 -455.9898 0 Loop time of 4.30179 on 1 procs for 429 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 = -455.988671639 -455.989802668 -455.989802668 Force two-norm initial, final = 0.74012 0.000141324 Force max component initial, final = 0.589906 8.44058e-05 Final line search alpha, max atom move = 1 8.44058e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6547 | 3.6547 | 3.6547 | 0.0 | 84.96 Neigh | 0.24759 | 0.24759 | 0.24759 | 0.0 | 5.76 Comm | 0.083388 | 0.083388 | 0.083388 | 0.0 | 1.94 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.02 Other | | 0.3151 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366870 -455.93989 -455.93989 111.12639 -291.42964 134.18067 490.62814 -455.93989 0 1366900 -455.94037 -455.94037 15.33744 50.416735 -3.7227013 -0.68171313 -455.94037 0 1367000 -455.94041 -455.94041 1.8672896 0.018778002 5.1367246 0.44636623 -455.94041 0 1367100 -455.94041 -455.94041 -1.4862049 0.42458733 -2.4309477 -2.4522543 -455.94041 0 1367200 -455.94041 -455.94041 -0.27624875 -0.48425115 -0.32083221 -0.023662899 -455.94041 0 1367300 -455.94041 -455.94041 0.0023189226 0.0086127138 0.0096201967 -0.011276143 -455.94041 0 1367357 -455.94041 -455.94041 0.00013056354 0.00016406211 0.00014053227 8.7096245e-05 -455.94041 0 Loop time of 4.65984 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 = -455.939890403 -455.940406148 -455.940406148 Force two-norm initial, final = 0.496547 2.511e-07 Force max component initial, final = 0.401637 1.34327e-07 Final line search alpha, max atom move = 1 1.34327e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1948 | 4.1948 | 4.1948 | 0.0 | 90.02 Neigh | 0.052008 | 0.052008 | 0.052008 | 0.0 | 1.12 Comm | 0.088162 | 0.088162 | 0.088162 | 0.0 | 1.89 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.02 Other | | 0.3237 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367357 -455.91563 -455.91563 -67.963549 -220.7231 -20.282952 37.115406 -455.91563 0 1367400 -455.91573 -455.91573 -7.2994782 -9.4897537 -8.8463781 -3.5623029 -455.91573 0 1367500 -455.91573 -455.91573 5.863734 4.2661559 -0.76258843 14.087634 -455.91573 0 1367600 -455.91575 -455.91575 0.050886155 2.2305298 -2.2459271 0.16805581 -455.91575 0 1367700 -455.91575 -455.91575 0.21241367 0.45182636 0.010933218 0.17448142 -455.91575 0 1367800 -455.91575 -455.91575 0.0012931172 -0.040765276 0.034282819 0.010361809 -455.91575 0 1367900 -455.91575 -455.91575 -7.5292998e-05 0.00033370177 -0.00035055788 -0.00020902288 -455.91575 0 1368000 -455.91575 -455.91575 5.0742628e-06 -1.0474523e-06 4.3737598e-06 1.1896481e-05 -455.91575 0 1368100 -455.91575 -455.91575 3.2431938e-07 -4.6103867e-07 1.9242987e-06 -4.9030186e-07 -455.91575 0 1368144 -455.91575 -455.91575 7.1604482e-09 -6.7773336e-10 6.9955696e-09 1.5163508e-08 -455.91575 0 Loop time of 7.59534 on 1 procs for 787 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 = -455.91563335 -455.915750928 -455.915750928 Force two-norm initial, final = 0.191402 2.13908e-11 Force max component initial, final = 0.180701 1.24135e-11 Final line search alpha, max atom move = 1 1.24135e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7856 | 6.7856 | 6.7856 | 0.0 | 89.34 Neigh | 0.13346 | 0.13346 | 0.13346 | 0.0 | 1.76 Comm | 0.17873 | 0.17873 | 0.17873 | 0.0 | 2.35 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.0015204 | 0.0015204 | 0.0015204 | 0.0 | 0.02 Other | | 0.4956 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368144 -455.91696 -455.91696 34.720601 93.136726 32.284061 -21.258985 -455.91696 0 1368200 -455.91697 -455.91697 -0.12199842 0.81841055 0.29963772 -1.4840435 -455.91697 0 1368300 -455.91697 -455.91697 -1.4910516 -2.8889235 -1.4370155 -0.14721565 -455.91697 0 1368400 -455.91697 -455.91697 0.88134003 0.84391702 1.1293134 0.67078971 -455.91697 0 1368500 -455.91697 -455.91697 -0.0063301269 -0.15301581 -0.28589312 0.41991855 -455.91697 0 1368600 -455.91697 -455.91697 -0.0025730559 -0.069372441 0.055524184 0.0061290899 -455.91697 0 1368655 -455.91697 -455.91697 -0.0028371372 -0.0030545442 0.0036468841 -0.0091037514 -455.91697 0 Loop time of 4.83759 on 1 procs for 511 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.916958583 -455.916971243 -455.916971243 Force two-norm initial, final = 0.0849935 2.01353e-05 Force max component initial, final = 0.076245 7.45286e-06 Final line search alpha, max atom move = 1 7.45286e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3351 | 4.3351 | 4.3351 | 0.0 | 89.61 Neigh | 0.085968 | 0.085968 | 0.085968 | 0.0 | 1.78 Comm | 0.11715 | 0.11715 | 0.11715 | 0.0 | 2.42 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.021376 | 0.021376 | 0.021376 | 0.0 | 0.44 Other | | 0.2779 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368655 -455.94448 -455.94448 -180.08506 136.16297 -44.807074 -631.61107 -455.94448 0 1368700 -455.94491 -455.94491 -1.3993833 26.982691 3.904244 -35.085085 -455.94491 0 1368800 -455.94495 -455.94495 -0.38625087 -0.10952922 0.36142879 -1.4106522 -455.94495 0 1368900 -455.94495 -455.94495 -0.76733815 -0.026782074 -0.14354973 -2.1316826 -455.94495 0 1369000 -455.94495 -455.94495 0.0080752692 -0.10279628 0.02121922 0.10580287 -455.94495 0 1369100 -455.94495 -455.94495 0.0085870488 0.0097694515 0.0070622183 0.0089294766 -455.94495 0 1369200 -455.94495 -455.94495 9.1505596e-05 0.0001407629 4.864615e-05 8.5107734e-05 -455.94495 0 1369300 -455.94495 -455.94495 1.6550021e-09 1.1137048e-09 -9.4149931e-10 4.7928009e-09 -455.94495 0 1369400 -455.94495 -455.94495 6.4933258e-09 9.4185831e-09 5.9079272e-09 4.153467e-09 -455.94495 0 1369420 -455.94495 -455.94495 3.7649088e-09 2.2553412e-09 1.7525422e-09 7.2868431e-09 -455.94495 0 Loop time of 7.56027 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 = -455.944476906 -455.944952314 -455.944952314 Force two-norm initial, final = 0.539169 7.64919e-12 Force max component initial, final = 0.517069 5.96564e-12 Final line search alpha, max atom move = 1 5.96564e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2551 | 6.2551 | 6.2551 | 0.0 | 82.74 Neigh | 0.39095 | 0.39095 | 0.39095 | 0.0 | 5.17 Comm | 0.25288 | 0.25288 | 0.25288 | 0.0 | 3.34 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0014925 | 0.0014925 | 0.0014925 | 0.0 | 0.02 Other | | 0.6596 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25085 ave 25085 max 25085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25085 Ave neighs/atom = 216.25 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369420 -455.99742 -455.99742 -170.82225 261.68366 -146.87122 -627.27919 -455.99742 0 1369500 -455.9982 -455.9982 29.655009 52.034649 -5.408926 42.339305 -455.9982 0 1369600 -455.99823 -455.99823 -1.4878756 -2.3530466 -1.9553916 -0.15518859 -455.99823 0 1369700 -455.99823 -455.99823 0.85240559 0.75767286 0.68856576 1.1109781 -455.99823 0 1369800 -455.99823 -455.99823 0.011904004 0.055976849 -0.2370082 0.21674336 -455.99823 0 1369900 -455.99823 -455.99823 -0.0035358161 0.011585021 -0.011743069 -0.010449401 -455.99823 0 1370000 -455.99823 -455.99823 0.00058929598 -0.0012453924 0.0014918622 0.0015214181 -455.99823 0 1370065 -455.99823 -455.99823 -8.6706118e-05 -2.1779e-05 -7.540444e-05 -0.00016293491 -455.99823 0 Loop time of 6.46531 on 1 procs for 645 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 = -455.99742231 -455.99822781 -455.99822781 Force two-norm initial, final = 0.590071 3.12596e-07 Force max component initial, final = 0.513464 1.33377e-07 Final line search alpha, max atom move = 1 1.33377e-07 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3323 | 5.3323 | 5.3323 | 0.0 | 82.48 Neigh | 0.33599 | 0.33599 | 0.33599 | 0.0 | 5.20 Comm | 0.27166 | 0.27166 | 0.27166 | 0.0 | 4.20 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.021696 | 0.021696 | 0.021696 | 0.0 | 0.34 Other | | 0.5034 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25085 ave 25085 max 25085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25085 Ave neighs/atom = 216.25 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370065 -456.07275 -456.07275 -154.97629 551.55541 -251.04086 -765.44341 -456.07275 0 1370100 -456.07403 -456.07403 -64.364636 -55.508879 -67.189237 -70.395793 -456.07403 0 1370200 -456.07413 -456.07413 -4.4588505 -16.404208 -0.36394195 3.3915989 -456.07413 0 1370300 -456.07413 -456.07413 0.17859431 0.33954691 0.19930933 -0.0030733128 -456.07413 0 1370400 -456.07413 -456.07413 0.010262376 -0.097485594 0.094531687 0.033741035 -456.07413 0 1370416 -456.07413 -456.07413 -0.020741126 -0.028865744 -0.030090257 -0.0032673754 -456.07413 0 Loop time of 3.69268 on 1 procs for 351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.072748164 -456.074133274 -456.074133274 Force two-norm initial, final = 0.825613 3.64035e-05 Force max component initial, final = 0.62649 2.46279e-05 Final line search alpha, max atom move = 1 2.46279e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8984 | 2.8984 | 2.8984 | 0.0 | 78.49 Neigh | 0.35661 | 0.35661 | 0.35661 | 0.0 | 9.66 Comm | 0.12547 | 0.12547 | 0.12547 | 0.0 | 3.40 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.02 Other | | 0.3113 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25101 ave 25101 max 25101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25101 Ave neighs/atom = 216.388 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370416 -456.16634 -456.16634 -224.15682 586.84906 -313.46817 -945.85135 -456.16634 0 1370500 -456.16845 -456.16845 -49.350112 -24.744852 -81.037304 -42.268179 -456.16845 0 1370600 -456.16846 -456.16846 -2.9100314 -0.85413649 -4.4445464 -3.4314114 -456.16846 0 1370700 -456.16846 -456.16846 0.14337505 3.3689179 -0.91100711 -2.0277856 -456.16846 0 1370800 -456.16846 -456.16846 1.1963866 0.10410036 1.7981608 1.6868986 -456.16846 0 1370900 -456.16846 -456.16846 0.0064306055 0.0077467345 -0.022895745 0.034440827 -456.16846 0 1371000 -456.16846 -456.16846 0.057276013 0.063845464 0.10232916 0.0056534156 -456.16846 0 1371100 -456.16846 -456.16846 0.012878033 0.033599129 0.018926795 -0.013891826 -456.16846 0 1371200 -456.16846 -456.16846 1.1067544e-05 7.7069506e-06 8.3254564e-06 1.7170224e-05 -456.16846 0 1371300 -456.16846 -456.16846 1.4630627e-08 1.0186479e-08 7.0573874e-08 -3.6868471e-08 -456.16846 0 1371350 -456.16846 -456.16846 -7.4255438e-10 1.1609804e-09 -4.8503588e-09 1.4617153e-09 -456.16846 0 Loop time of 9.09349 on 1 procs for 934 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.16633998 -456.168460207 -456.168460207 Force two-norm initial, final = 0.980403 6.81747e-12 Force max component initial, final = 0.774064 3.96934e-12 Final line search alpha, max atom move = 1 3.96934e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8496 | 7.8496 | 7.8496 | 0.0 | 86.32 Neigh | 0.28328 | 0.28328 | 0.28328 | 0.0 | 3.12 Comm | 0.21217 | 0.21217 | 0.21217 | 0.0 | 2.33 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.022176 | 0.022176 | 0.022176 | 0.0 | 0.24 Other | | 0.726 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371350 -456.27287 -456.27287 -313.14339 535.02047 -343.58969 -1130.8609 -456.27287 0 1371400 -456.27561 -456.27561 -11.160322 -36.967891 13.028606 -9.5416801 -456.27561 0 1371500 -456.27573 -456.27573 -12.137865 -16.732486 -10.818699 -8.8624105 -456.27573 0 1371600 -456.27574 -456.27574 -0.18590788 -0.55933369 -0.70745538 0.70906544 -456.27574 0 1371700 -456.27574 -456.27574 -0.0044501745 -0.0028504773 0.017799206 -0.028299253 -456.27574 0 1371800 -456.27574 -456.27574 -0.00018303592 -0.00020499349 -0.00026652241 -7.7591858e-05 -456.27574 0 1371900 -456.27574 -456.27574 2.5183137e-07 -6.6706316e-07 6.2902603e-07 7.9353125e-07 -456.27574 0 Loop time of 5.49308 on 1 procs for 550 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 = -456.272866692 -456.275735819 -456.275735819 Force two-norm initial, final = 1.10079 1.55833e-09 Force max component initial, final = 0.925334 6.49366e-10 Final line search alpha, max atom move = 1 6.49366e-10 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5394 | 4.5394 | 4.5394 | 0.0 | 82.64 Neigh | 0.27217 | 0.27217 | 0.27217 | 0.0 | 4.95 Comm | 0.17138 | 0.17138 | 0.17138 | 0.0 | 3.12 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.02 Other | | 0.5088 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371900 -456.3841 -456.3841 -193.78934 777.86568 -297.79816 -1061.4355 -456.3841 0 1372000 -456.38706 -456.38706 -27.145689 -14.73008 15.673942 -82.380929 -456.38706 0 1372100 -456.38714 -456.38714 1.6618087 1.2521221 2.8194752 0.91382891 -456.38714 0 1372200 -456.38714 -456.38714 1.5002888 3.336792 -0.93351552 2.0975897 -456.38714 0 1372300 -456.38714 -456.38714 0.012063005 -0.053584181 -0.027165879 0.11693908 -456.38714 0 1372383 -456.38714 -456.38714 0.011446728 0.01867954 0.0078061574 0.0078544855 -456.38714 0 Loop time of 5.11649 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 = -456.384102536 -456.387139689 -456.387139689 Force two-norm initial, final = 1.14114 1.81039e-05 Force max component initial, final = 0.868353 1.52739e-05 Final line search alpha, max atom move = 1 1.52739e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0897 | 4.0897 | 4.0897 | 0.0 | 79.93 Neigh | 0.50924 | 0.50924 | 0.50924 | 0.0 | 9.95 Comm | 0.15108 | 0.15108 | 0.15108 | 0.0 | 2.95 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.00 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.02 Other | | 0.3653 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372383 -456.4911 -456.4911 -183.91856 786.15393 -331.18129 -1006.7283 -456.4911 0 1372400 -456.49326 -456.49326 129.93376 229.27123 303.56668 -143.03663 -456.49326 0 1372500 -456.49365 -456.49365 -32.101191 -34.972811 -23.182903 -38.14786 -456.49365 0 1372600 -456.49371 -456.49371 -18.022231 -26.302418 -18.407745 -9.3565316 -456.49371 0 1372700 -456.49372 -456.49372 9.7315349 15.761019 10.801693 2.6318923 -456.49372 0 1372800 -456.49373 -456.49373 -0.11129266 -0.16207112 0.3342714 -0.50607825 -456.49373 0 1372900 -456.49373 -456.49373 -0.080180442 0.080856302 -0.5101196 0.18872197 -456.49373 0 1373000 -456.49373 -456.49373 -0.010839925 0.022069601 -0.17096546 0.11637608 -456.49373 0 1373100 -456.49373 -456.49373 0.011256684 0.031430804 -0.14811934 0.15045859 -456.49373 0 1373200 -456.49373 -456.49373 1.1211757e-05 -0.00013742817 0.00025592103 -8.4857584e-05 -456.49373 0 1373300 -456.49373 -456.49373 1.4282391e-06 1.2847067e-06 1.3475271e-06 1.6524835e-06 -456.49373 0 1373362 -456.49373 -456.49373 -4.8087193e-08 -5.2036623e-08 -3.2728762e-08 -5.9496193e-08 -456.49373 0 Loop time of 10.3258 on 1 procs for 979 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.491097186 -456.493727318 -456.493727318 Force two-norm initial, final = 1.11379 7.35548e-11 Force max component initial, final = 0.823416 4.86709e-11 Final line search alpha, max atom move = 1 4.86709e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1159 | 8.1159 | 8.1159 | 0.0 | 78.60 Neigh | 1.1794 | 1.1794 | 1.1794 | 0.0 | 11.42 Comm | 0.16349 | 0.16349 | 0.16349 | 0.0 | 1.58 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.00 Modify | 0.0019543 | 0.0019543 | 0.0019543 | 0.0 | 0.02 Other | | 0.8647 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 200 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373362 -456.581 -456.581 -242.37857 569.74521 -428.08322 -868.79771 -456.581 0 1373400 -456.58283 -456.58283 34.109018 32.622587 50.152091 19.552375 -456.58283 0 1373500 -456.58294 -456.58294 4.9919331 13.639444 8.2188152 -6.8824594 -456.58294 0 1373600 -456.58295 -456.58295 1.5220728 2.1045372 2.0215406 0.44014054 -456.58295 0 1373700 -456.58295 -456.58295 0.45953683 0.7987071 0.96355451 -0.38365112 -456.58295 0 1373800 -456.58295 -456.58295 -0.11097458 -0.098287717 -0.053358535 -0.18127747 -456.58295 0 1373900 -456.58295 -456.58295 -0.00089606784 -0.0041216178 0.0010872111 0.00034620324 -456.58295 0 1374000 -456.58295 -456.58295 3.4492264e-07 2.116039e-07 2.3913476e-07 5.8402925e-07 -456.58295 0 1374100 -456.58295 -456.58295 3.5699375e-08 -4.7886015e-08 6.5296043e-08 8.9688097e-08 -456.58295 0 1374200 -456.58295 -456.58295 1.0576334e-11 -2.3709857e-09 1.9493799e-09 4.5333473e-10 -456.58295 0 1374300 -456.58295 -456.58295 5.4465216e-09 6.4704867e-09 2.8521404e-09 7.0169378e-09 -456.58295 0 1374338 -456.58295 -456.58295 -1.1950807e-09 -6.7100998e-10 -1.7411177e-09 -1.1731144e-09 -456.58295 0 Loop time of 9.65081 on 1 procs for 976 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.581004344 -456.582946603 -456.582946603 Force two-norm initial, final = 0.94962 2.61653e-12 Force max component initial, final = 0.710477 1.42389e-12 Final line search alpha, max atom move = 1 1.42389e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5654 | 8.5654 | 8.5654 | 0.0 | 88.75 Neigh | 0.28005 | 0.28005 | 0.28005 | 0.0 | 2.90 Comm | 0.20707 | 0.20707 | 0.20707 | 0.0 | 2.15 Output | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.00 Modify | 0.0019484 | 0.0019484 | 0.0019484 | 0.0 | 0.02 Other | | 0.5958 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374338 -456.64199 -456.64199 -56.878031 727.80962 -350.42874 -548.01497 -456.64199 0 1374400 -456.64284 -456.64284 21.996916 30.800214 -13.072387 48.262922 -456.64284 0 1374500 -456.64287 -456.64287 -2.3714938 -0.91005625 -3.244384 -2.960041 -456.64287 0 1374600 -456.64288 -456.64288 -0.15450281 -1.040449 0.8545624 -0.2776218 -456.64288 0 1374700 -456.64288 -456.64288 -0.082865295 -0.47584131 0.39943358 -0.17218816 -456.64288 0 1374784 -456.64288 -456.64288 -0.011627155 -0.01041497 -0.010847883 -0.013618612 -456.64288 0 Loop time of 4.71601 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 = -456.641986246 -456.642875219 -456.642875219 Force two-norm initial, final = 0.813 3.03234e-05 Force max component initial, final = 0.595094 1.11366e-05 Final line search alpha, max atom move = 1 1.11366e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8373 | 3.8373 | 3.8373 | 0.0 | 81.37 Neigh | 0.48959 | 0.48959 | 0.48959 | 0.0 | 10.38 Comm | 0.086924 | 0.086924 | 0.086924 | 0.0 | 1.84 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.02 Other | | 0.3011 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374784 -456.66365 -456.66365 21.359624 533.76456 -351.08753 -118.59816 -456.66365 0 1374800 -456.66383 -456.66383 5.399069 15.521554 -14.845953 15.521606 -456.66383 0 1374900 -456.66385 -456.66385 -3.0707076 -1.8531668 -1.1883782 -6.1705779 -456.66385 0 1375000 -456.66385 -456.66385 0.6848786 1.6164322 -0.20299677 0.64120033 -456.66385 0 1375100 -456.66385 -456.66385 0.0011062349 -0.0014632461 0.00081709125 0.0039648595 -456.66385 0 1375200 -456.66385 -456.66385 1.6404735e-06 -8.8416191e-05 0.00010469781 -1.1360199e-05 -456.66385 0 1375258 -456.66385 -456.66385 1.8835595e-07 2.6234117e-07 1.6307344e-07 1.3965325e-07 -456.66385 0 Loop time of 4.61142 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 = -456.663654164 -456.663852228 -456.663852228 Force two-norm initial, final = 0.535002 2.77774e-10 Force max component initial, final = 0.436416 2.1445e-10 Final line search alpha, max atom move = 1 2.1445e-10 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.96 | 3.96 | 3.96 | 0.0 | 85.87 Neigh | 0.11878 | 0.11878 | 0.11878 | 0.0 | 2.58 Comm | 0.14514 | 0.14514 | 0.14514 | 0.0 | 3.15 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.02 Other | | 0.3864 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375258 -456.63943 -456.63943 50.004 254.30821 -341.16767 236.87146 -456.63943 0 1375300 -456.63959 -456.63959 21.480657 18.774587 17.374357 28.293027 -456.63959 0 1375400 -456.6396 -456.6396 -0.91246182 -0.36303874 -1.1437626 -1.2305841 -456.6396 0 1375500 -456.6396 -456.6396 -0.55294625 -0.84424129 -0.24340108 -0.57119637 -456.6396 0 1375600 -456.6396 -456.6396 -0.23462845 -0.44403876 -0.0982156 -0.16163098 -456.6396 0 1375653 -456.6396 -456.6396 0.024638891 0.031485929 0.024254166 0.018176577 -456.6396 0 Loop time of 3.92239 on 1 procs for 395 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 = -456.639425812 -456.639597707 -456.639597707 Force two-norm initial, final = 0.404314 4.74022e-05 Force max component initial, final = 0.278948 2.57419e-05 Final line search alpha, max atom move = 1 2.57419e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1991 | 3.1991 | 3.1991 | 0.0 | 81.56 Neigh | 0.19035 | 0.19035 | 0.19035 | 0.0 | 4.85 Comm | 0.18629 | 0.18629 | 0.18629 | 0.0 | 4.75 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.017047 | 0.017047 | 0.017047 | 0.0 | 0.43 Other | | 0.3294 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375653 -456.568 -456.568 51.081173 -131.69196 -318.60424 603.53972 -456.568 0 1375700 -456.56933 -456.56933 7.9386195 8.9240536 3.8070933 11.084712 -456.56933 0 1375800 -456.56942 -456.56942 -2.7708352 -2.4521483 -2.1891007 -3.6712565 -456.56942 0 1375900 -456.56943 -456.56943 -1.6075993 -3.268545 0.020553275 -1.5748063 -456.56943 0 1376000 -456.56944 -456.56944 0.087028293 -0.0026844217 0.54956628 -0.28579698 -456.56944 0 1376068 -456.56944 -456.56944 -0.0027046246 -0.0041712928 0.016864001 -0.020806582 -456.56944 0 Loop time of 4.50915 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 = -456.56800304 -456.569435433 -456.569435433 Force two-norm initial, final = 0.598241 3.78702e-05 Force max component initial, final = 0.493485 1.701e-05 Final line search alpha, max atom move = 1 1.701e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2623 | 3.2623 | 3.2623 | 0.0 | 72.35 Neigh | 0.47412 | 0.47412 | 0.47412 | 0.0 | 10.51 Comm | 0.18454 | 0.18454 | 0.18454 | 0.0 | 4.09 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.00 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.02 Other | | 0.5873 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 109 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376068 -456.45659 -456.45659 260.11748 -250.63465 -135.89044 1166.8775 -456.45659 0 1376100 -456.45943 -456.45943 -14.004566 28.074195 -14.430621 -55.65727 -456.45943 0 1376200 -456.45964 -456.45964 4.1516224 10.700515 3.5673732 -1.8130214 -456.45964 0 1376300 -456.45965 -456.45965 -2.5548103 -3.7874677 -4.3827529 0.50578973 -456.45965 0 1376400 -456.45965 -456.45965 0.17895799 0.22813574 -0.20888582 0.51762405 -456.45965 0 1376500 -456.45965 -456.45965 0.42700792 1.2473299 -0.076121605 0.10981545 -456.45965 0 1376600 -456.45965 -456.45965 0.025356723 0.021160574 0.079981465 -0.025071871 -456.45965 0 1376700 -456.45965 -456.45965 0.0003856276 0.00040045237 -0.0015327443 0.0022891747 -456.45965 0 1376800 -456.45965 -456.45965 2.0479425e-05 2.7689376e-05 1.3171431e-05 2.0577468e-05 -456.45965 0 1376900 -456.45965 -456.45965 -8.2524954e-09 -1.8009672e-08 5.8857837e-09 -1.2633598e-08 -456.45965 0 1377000 -456.45965 -456.45965 -6.9227562e-09 -1.8113299e-09 -1.3661322e-08 -5.2956166e-09 -456.45965 0 1377017 -456.45965 -456.45965 -3.2446732e-09 -2.040564e-09 -5.6946405e-09 -1.998815e-09 -456.45965 0 Loop time of 9.27731 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 = -456.456589753 -456.459654983 -456.459654983 Force two-norm initial, final = 1.03013 5.76589e-12 Force max component initial, final = 0.954181 4.65739e-12 Final line search alpha, max atom move = 1 4.65739e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4825 | 7.4825 | 7.4825 | 0.0 | 80.65 Neigh | 0.29589 | 0.29589 | 0.29589 | 0.0 | 3.19 Comm | 0.40134 | 0.40134 | 0.40134 | 0.0 | 4.33 Output | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.00 Modify | 0.0018473 | 0.0018473 | 0.0018473 | 0.0 | 0.02 Other | | 1.095 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377017 -456.31373 -456.31373 517.8637 -243.15004 -51.581622 1848.3228 -456.31373 0 1377100 -456.31969 -456.31969 28.896044 5.6029801 59.236582 21.848569 -456.31969 0 1377200 -456.31977 -456.31977 -3.7627942 4.8073882 -12.187702 -3.9080684 -456.31977 0 1377300 -456.31977 -456.31977 -3.1148776 -0.77734833 -3.3912938 -5.1759905 -456.31977 0 1377400 -456.31977 -456.31977 1.283794 -0.57491731 1.1311049 3.2951943 -456.31977 0 1377500 -456.31977 -456.31977 -0.67945794 -0.21179549 -1.3830869 -0.44349145 -456.31977 0 1377600 -456.31977 -456.31977 0.13790005 0.14772192 0.070953132 0.19502509 -456.31977 0 1377700 -456.31977 -456.31977 -0.07759526 -0.095896004 -0.10447914 -0.032410641 -456.31977 0 1377800 -456.31977 -456.31977 -0.00012160707 -0.00037651633 -0.00063087781 0.00064257292 -456.31977 0 1377820 -456.31977 -456.31977 -4.9569215e-05 9.2424715e-06 9.261017e-07 -0.00015887622 -456.31977 0 Loop time of 8.0132 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 = -456.313725548 -456.319769857 -456.319769857 Force two-norm initial, final = 1.58128 1.31136e-07 Force max component initial, final = 1.51165 1.29917e-07 Final line search alpha, max atom move = 1 1.29917e-07 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8078 | 6.8078 | 6.8078 | 0.0 | 84.96 Neigh | 0.30577 | 0.30577 | 0.30577 | 0.0 | 3.82 Comm | 0.28487 | 0.28487 | 0.28487 | 0.0 | 3.56 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.0015657 | 0.0015657 | 0.0015657 | 0.0 | 0.02 Other | | 0.6129 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377820 -456.15336 -456.15336 404.09878 -447.32257 -76.485204 1736.1041 -456.15336 0 1377900 -456.15973 -456.15973 -9.8116976 -56.235795 0.71435233 26.08635 -456.15973 0 1378000 -456.15982 -456.15982 -5.2089404 -16.090348 3.1590632 -2.6955366 -456.15982 0 1378100 -456.15982 -456.15982 0.024933357 0.20909093 -0.82686015 0.6925693 -456.15982 0 1378200 -456.15982 -456.15982 0.0038567233 -0.019027629 0.03010565 0.00049214945 -456.15982 0 1378300 -456.15982 -456.15982 0.00036714049 2.2004015e-05 0.00071258288 0.00036683458 -456.15982 0 1378400 -456.15982 -456.15982 -7.4722614e-11 3.3284544e-07 -2.6958434e-07 -6.3485269e-08 -456.15982 0 1378500 -456.15982 -456.15982 3.0760107e-09 -1.5889551e-09 -5.8405671e-10 1.1401044e-08 -456.15982 0 1378508 -456.15982 -456.15982 -3.2661726e-08 -2.9678633e-08 -2.9500384e-08 -3.8806161e-08 -456.15982 0 Loop time of 6.94423 on 1 procs for 688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.153363582 -456.15982359 -456.15982359 Force two-norm initial, final = 1.53883 4.7081e-11 Force max component initial, final = 1.42031 3.17419e-11 Final line search alpha, max atom move = 1 3.17419e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7874 | 5.7874 | 5.7874 | 0.0 | 83.34 Neigh | 0.36725 | 0.36725 | 0.36725 | 0.0 | 5.29 Comm | 0.23775 | 0.23775 | 0.23775 | 0.0 | 3.42 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.021717 | 0.021717 | 0.021717 | 0.0 | 0.31 Other | | 0.5298 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 88 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378508 -455.98355 -455.98355 365.02968 -652.34047 -30.80548 1778.235 -455.98355 0 1378600 -455.99118 -455.99118 -10.614109 -13.548984 -19.088397 0.79505325 -455.99118 0 1378700 -455.99135 -455.99135 1.8656347 3.0187212 2.0437736 0.53440917 -455.99135 0 1378800 -455.99135 -455.99135 1.2989523 1.280167 0.95130233 1.6653876 -455.99135 0 1378900 -455.99135 -455.99135 -0.012837496 0.013142818 -0.02728156 -0.024373746 -455.99135 0 1379000 -455.99135 -455.99135 -4.8980601e-05 -0.00025996684 -0.00012844481 0.00024146984 -455.99135 0 1379062 -455.99135 -455.99135 -6.9589352e-05 -3.7848254e-05 -8.1768607e-05 -8.9151196e-05 -455.99135 0 Loop time of 5.67818 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 = -455.983553938 -455.991353223 -455.991353223 Force two-norm initial, final = 1.62395 1.182e-07 Force max component initial, final = 1.45514 7.29376e-08 Final line search alpha, max atom move = 1 7.29376e-08 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.584 | 4.584 | 4.584 | 0.0 | 80.73 Neigh | 0.41795 | 0.41795 | 0.41795 | 0.0 | 7.36 Comm | 0.2472 | 0.2472 | 0.2472 | 0.0 | 4.35 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.021589 | 0.021589 | 0.021589 | 0.0 | 0.38 Other | | 0.4072 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379062 -455.8177 -455.8177 427.1399 -534.44817 15.231687 1800.6362 -455.8177 0 1379100 -455.82425 -455.82425 -22.268827 -34.197005 -8.6745401 -23.934937 -455.82425 0 1379200 -455.82452 -455.82452 -0.54300271 -8.9281353 -2.7386416 10.037769 -455.82452 0 1379300 -455.82453 -455.82453 -2.9382122 -3.7593785 1.32946 -6.384718 -455.82453 0 1379400 -455.82453 -455.82453 -2.2946207 -1.7888638 -2.1748294 -2.9201688 -455.82453 0 1379500 -455.82453 -455.82453 -0.22995161 -0.12764672 -0.30537545 -0.25683267 -455.82453 0 1379600 -455.82453 -455.82453 -0.0011766905 -0.00071611359 -0.003961267 0.001147309 -455.82453 0 1379700 -455.82453 -455.82453 -3.9632414e-05 -0.00011880823 0.00014672892 -0.00014681793 -455.82453 0 1379737 -455.82453 -455.82453 1.4873969e-05 -2.7537374e-05 0.00012027164 -4.8112357e-05 -455.82453 0 Loop time of 6.83783 on 1 procs for 675 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 = -455.817700257 -455.824528206 -455.824528206 Force two-norm initial, final = 1.61187 1.19393e-07 Force max component initial, final = 1.47398 9.84736e-08 Final line search alpha, max atom move = 1 9.84736e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6328 | 5.6328 | 5.6328 | 0.0 | 82.38 Neigh | 0.46999 | 0.46999 | 0.46999 | 0.0 | 6.87 Comm | 0.18095 | 0.18095 | 0.18095 | 0.0 | 2.65 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0013626 | 0.0013626 | 0.0013626 | 0.0 | 0.02 Other | | 0.5524 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379737 -455.66122 -455.66122 346.11984 -681.29932 23.506819 1696.152 -455.66122 0 1379800 -455.66708 -455.66708 7.3628572 23.830142 -21.493965 19.752395 -455.66708 0 1379900 -455.66716 -455.66716 -1.9842374 -0.81698843 -2.7923676 -2.3433562 -455.66716 0 1380000 -455.66716 -455.66716 -1.8083349 -5.172965 1.6408962 -1.8929357 -455.66716 0 1380100 -455.66716 -455.66716 -1.9832481 -0.98363292 -1.1383217 -3.8277897 -455.66716 0 1380200 -455.66716 -455.66716 -0.077187471 -0.043407396 -0.13388134 -0.05427368 -455.66716 0 1380300 -455.66716 -455.66716 -1.6872311e-05 9.2672334e-06 0.00018329042 -0.00024317458 -455.66716 0 1380400 -455.66716 -455.66716 5.0168642e-05 0.00026241844 -4.5378535e-05 -6.6533982e-05 -455.66716 0 1380500 -455.66716 -455.66716 6.0595063e-09 -6.424284e-07 -6.4666506e-07 1.307272e-06 -455.66716 0 1380600 -455.66716 -455.66716 3.4057107e-10 5.9240116e-08 -7.5386554e-08 1.7168151e-08 -455.66716 0 1380686 -455.66716 -455.66716 2.0104494e-09 2.4669169e-09 -1.6952752e-09 5.2597064e-09 -455.66716 0 Loop time of 9.27885 on 1 procs for 949 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.661224789 -455.667163471 -455.667163471 Force two-norm initial, final = 1.56316 5.49805e-12 Force max component initial, final = 1.38884 4.30612e-12 Final line search alpha, max atom move = 1 4.30612e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4437 | 7.4437 | 7.4437 | 0.0 | 80.22 Neigh | 0.28951 | 0.28951 | 0.28951 | 0.0 | 3.12 Comm | 0.32003 | 0.32003 | 0.32003 | 0.0 | 3.45 Output | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.00 Modify | 0.0018778 | 0.0018778 | 0.0018778 | 0.0 | 0.02 Other | | 1.223 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24989 ave 24989 max 24989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24989 Ave neighs/atom = 215.422 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380686 -455.52134 -455.52134 375.34753 -468.63698 38.65172 1556.0279 -455.52134 0 1380700 -455.52529 -455.52529 -52.164939 73.353682 9.5899909 -239.43849 -455.52529 0 1380800 -455.52621 -455.52621 -6.1297135 -22.718323 -0.70306195 5.0322442 -455.52621 0 1380900 -455.52622 -455.52622 -0.747423 -1.0096677 -0.64483034 -0.58777094 -455.52622 0 1381000 -455.52622 -455.52622 -0.0067522745 0.78034081 -0.90692836 0.10633072 -455.52622 0 1381100 -455.52622 -455.52622 -0.0090739902 -0.026039581 -0.0027208202 0.001538431 -455.52622 0 1381200 -455.52622 -455.52622 2.5564004e-05 -0.00056720475 0.0005335904 0.00011030636 -455.52622 0 1381300 -455.52622 -455.52622 2.4677548e-06 3.1320289e-06 -0.00014874976 0.00015302099 -455.52622 0 1381400 -455.52622 -455.52622 2.815422e-06 3.0169234e-06 2.4559424e-06 2.9734e-06 -455.52622 0 1381500 -455.52622 -455.52622 7.5318918e-08 1.9005267e-08 -1.4792297e-09 2.0843072e-07 -455.52622 0 1381549 -455.52622 -455.52622 -6.2621683e-10 -5.8020226e-09 2.6247608e-09 1.2986113e-09 -455.52622 0 Loop time of 8.40274 on 1 procs for 863 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 = -455.521342952 -455.526218972 -455.526218972 Force two-norm initial, final = 1.39276 7.50717e-12 Force max component initial, final = 1.27441 4.75389e-12 Final line search alpha, max atom move = 1 4.75389e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8855 | 6.8855 | 6.8855 | 0.0 | 81.94 Neigh | 0.34819 | 0.34819 | 0.34819 | 0.0 | 4.14 Comm | 0.3882 | 0.3882 | 0.3882 | 0.0 | 4.62 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0016463 | 0.0016463 | 0.0016463 | 0.0 | 0.02 Other | | 0.7789 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24984 ave 24984 max 24984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24984 Ave neighs/atom = 215.379 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381549 -455.40319 -455.40319 297.47886 -544.48243 115.65366 1321.2653 -455.40319 0 1381600 -455.40656 -455.40656 -20.594349 -25.952428 49.014765 -84.845385 -455.40656 0 1381700 -455.40667 -455.40667 0.32139688 -0.87759726 4.9834152 -3.1416273 -455.40667 0 1381800 -455.40667 -455.40667 -0.82112802 4.4275578 -2.8474122 -4.0435296 -455.40667 0 1381900 -455.40668 -455.40668 -0.66988521 -0.60664983 -0.59300952 -0.80999628 -455.40668 0 1382000 -455.40668 -455.40668 -0.019372229 0.035718993 -0.13349245 0.039656774 -455.40668 0 1382100 -455.40668 -455.40668 0.00010598687 -3.1066471e-05 -0.0016446811 0.0019937082 -455.40668 0 1382200 -455.40668 -455.40668 -2.6517897e-06 -7.8472902e-05 -5.8387285e-05 0.00012890482 -455.40668 0 1382241 -455.40668 -455.40668 -1.6197849e-05 -7.6090708e-07 -2.8990861e-05 -1.8841778e-05 -455.40668 0 Loop time of 6.77239 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 = -455.403191957 -455.406675428 -455.406675428 Force two-norm initial, final = 1.22384 3.85911e-08 Force max component initial, final = 1.08242 2.37529e-08 Final line search alpha, max atom move = 1 2.37529e-08 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9317 | 5.9317 | 5.9317 | 0.0 | 87.59 Neigh | 0.26037 | 0.26037 | 0.26037 | 0.0 | 3.84 Comm | 0.17516 | 0.17516 | 0.17516 | 0.0 | 2.59 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0013697 | 0.0013697 | 0.0013697 | 0.0 | 0.02 Other | | 0.4035 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24975 Ave neighs/atom = 215.302 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382241 -455.31007 -455.31007 305.02261 -359.19606 198.53376 1075.7301 -455.31007 0 1382300 -455.31229 -455.31229 -27.43547 -100.74148 14.460822 3.9742502 -455.31229 0 1382400 -455.31236 -455.31236 -2.9889479 5.3520425 -6.6020338 -7.7168523 -455.31236 0 1382500 -455.31236 -455.31236 -1.1025925 0.66687872 0.11465113 -4.0893075 -455.31236 0 1382600 -455.31236 -455.31236 -1.8353388 -3.0811266 -0.075359482 -2.3495303 -455.31236 0 1382700 -455.31236 -455.31236 0.029769844 0.27249294 0.08853884 -0.27172224 -455.31236 0 1382800 -455.31236 -455.31236 -0.00033493776 3.2228519e-06 -0.0012513848 0.00024334872 -455.31236 0 1382885 -455.31236 -455.31236 8.7122828e-05 2.3832684e-05 0.00014196606 9.5569742e-05 -455.31236 0 Loop time of 6.4314 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 = -455.310073325 -455.312362915 -455.312362915 Force two-norm initial, final = 0.983471 1.77593e-07 Force max component initial, final = 0.881454 1.1634e-07 Final line search alpha, max atom move = 1 1.1634e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1293 | 5.1293 | 5.1293 | 0.0 | 79.75 Neigh | 0.46534 | 0.46534 | 0.46534 | 0.0 | 7.24 Comm | 0.2432 | 0.2432 | 0.2432 | 0.0 | 3.78 Output | 0.020722 | 0.020722 | 0.020722 | 0.0 | 0.32 Modify | 0.0012844 | 0.0012844 | 0.0012844 | 0.0 | 0.02 Other | | 0.5715 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 Neighbor list builds = 79 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382885 -455.24368 -455.24368 151.41074 -311.83306 21.027089 745.0382 -455.24368 0 1382900 -455.24463 -455.24463 47.086718 43.765712 12.54209 84.952351 -455.24463 0 1383000 -455.24477 -455.24477 4.9454445 -3.5913947 12.18453 6.2431978 -455.24477 0 1383100 -455.24477 -455.24477 -1.2929705 -3.3157589 0.79199068 -1.3551432 -455.24477 0 1383200 -455.24477 -455.24477 0.029089701 0.31392014 -0.49160789 0.26495686 -455.24477 0 1383300 -455.24477 -455.24477 -0.11384539 -0.6981365 -0.088636469 0.4452368 -455.24477 0 1383400 -455.24477 -455.24477 -0.048293299 -0.019480893 -0.066905433 -0.058493571 -455.24477 0 1383500 -455.24477 -455.24477 -0.0004776775 -0.0025657451 -0.00092173512 0.0020544478 -455.24477 0 1383600 -455.24477 -455.24477 -7.4684954e-05 3.5538873e-05 -0.00024650113 -1.3092608e-05 -455.24477 0 1383700 -455.24477 -455.24477 1.8847944e-07 7.0631215e-07 1.1036757e-07 -2.5124141e-07 -455.24477 0 1383800 -455.24477 -455.24477 2.6933254e-09 4.6081946e-09 1.6270946e-09 1.8446871e-09 -455.24477 0 1383859 -455.24477 -455.24477 -2.391323e-09 -1.4177211e-10 -1.1892665e-08 4.8604677e-09 -455.24477 0 Loop time of 9.40889 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 = -455.243679254 -455.244768371 -455.244768371 Force two-norm initial, final = 0.689008 1.07453e-11 Force max component initial, final = 0.610612 9.74763e-12 Final line search alpha, max atom move = 1 9.74763e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8227 | 7.8227 | 7.8227 | 0.0 | 83.14 Neigh | 0.32293 | 0.32293 | 0.32293 | 0.0 | 3.43 Comm | 0.27112 | 0.27112 | 0.27112 | 0.0 | 2.88 Output | 0.02081 | 0.02081 | 0.02081 | 0.0 | 0.22 Modify | 0.0018992 | 0.0018992 | 0.0018992 | 0.0 | 0.02 Other | | 0.9695 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383859 -455.20521 -455.20521 151.7604 -117.74426 60.841327 512.18414 -455.20521 0 1383900 -455.20562 -455.20562 0.027104376 21.180408 6.4978892 -27.596984 -455.20562 0 1384000 -455.20564 -455.20564 -2.6066078 -5.2057774 -1.6751186 -0.93892722 -455.20564 0 1384100 -455.20564 -455.20564 0.069967741 0.25752505 -0.11597666 0.068354833 -455.20564 0 1384200 -455.20564 -455.20564 0.0010218387 9.2922246e-06 0.00013426231 0.0029219617 -455.20564 0 1384300 -455.20564 -455.20564 7.3978848e-08 1.9931964e-07 -3.2626379e-09 2.5879539e-08 -455.20564 0 1384400 -455.20564 -455.20564 -2.4435262e-08 -5.7575796e-08 3.5493735e-10 -1.6084928e-08 -455.20564 0 1384415 -455.20564 -455.20564 1.4449492e-08 1.562887e-08 2.6285457e-08 1.4341488e-09 -455.20564 0 Loop time of 5.36521 on 1 procs for 556 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 = -455.205206908 -455.205644928 -455.205644928 Force two-norm initial, final = 0.448446 2.77563e-11 Force max component initial, final = 0.419819 2.15469e-11 Final line search alpha, max atom move = 1 2.15469e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4913 | 4.4913 | 4.4913 | 0.0 | 83.71 Neigh | 0.18514 | 0.18514 | 0.18514 | 0.0 | 3.45 Comm | 0.14575 | 0.14575 | 0.14575 | 0.0 | 2.72 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.02 Other | | 0.5417 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384415 -455.19583 -455.19583 118.29765 25.267141 51.041965 278.58385 -455.19583 0 1384500 -455.19593 -455.19593 1.7146643 1.2307828 1.8629197 2.0502904 -455.19593 0 1384600 -455.19593 -455.19593 0.93406318 1.0439752 -0.084827515 1.8430418 -455.19593 0 1384700 -455.19593 -455.19593 0.21736496 0.31067997 -0.056481288 0.3978962 -455.19593 0 1384800 -455.19593 -455.19593 0.22395148 -0.028245331 -0.04182874 0.74192852 -455.19593 0 1384895 -455.19593 -455.19593 -0.066739735 -0.11096076 -0.12729382 0.038035379 -455.19593 0 Loop time of 4.63763 on 1 procs for 480 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 = -455.195833298 -455.195930817 -455.195930817 Force two-norm initial, final = 0.237107 0.000169018 Force max component initial, final = 0.228369 0.000104356 Final line search alpha, max atom move = 1 0.000104356 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9459 | 3.9459 | 3.9459 | 0.0 | 85.09 Neigh | 0.12148 | 0.12148 | 0.12148 | 0.0 | 2.62 Comm | 0.10056 | 0.10056 | 0.10056 | 0.0 | 2.17 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.02 Other | | 0.4685 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384895 -455.21499 -455.21499 23.878767 112.51306 -5.9573402 -34.919418 -455.21499 0 1384900 -455.21504 -455.21504 -8.7814967 -8.8291251 -13.957558 -3.5578073 -455.21504 0 1385000 -455.21506 -455.21506 -3.0335836 -5.217199 -0.15929784 -3.724254 -455.21506 0 1385100 -455.21506 -455.21506 -0.11252536 -0.47438107 0.63496656 -0.49816159 -455.21506 0 1385200 -455.21506 -455.21506 -0.31527638 -1.007946 -0.02970998 0.091826821 -455.21506 0 1385300 -455.21506 -455.21506 -0.33550007 -0.38799402 -0.22764653 -0.39085967 -455.21506 0 1385378 -455.21506 -455.21506 -0.0058599311 -0.010545032 -0.0089764921 0.001941731 -455.21506 0 Loop time of 4.57297 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 = -455.214985009 -455.215056558 -455.215056558 Force two-norm initial, final = 0.110633 1.82787e-05 Force max component initial, final = 0.0922394 8.64473e-06 Final line search alpha, max atom move = 1 8.64473e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8246 | 3.8246 | 3.8246 | 0.0 | 83.64 Neigh | 0.04697 | 0.04697 | 0.04697 | 0.0 | 1.03 Comm | 0.19362 | 0.19362 | 0.19362 | 0.0 | 4.23 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.02 Other | | 0.5066 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385378 -455.262 -455.262 -5.2929899 259.51486 76.711416 -352.10524 -455.262 0 1385400 -455.26242 -455.26242 6.3775694 7.9317688 4.4697808 6.7311587 -455.26242 0 1385500 -455.26244 -455.26244 3.075261 4.3831891 -2.0935276 6.9361214 -455.26244 0 1385600 -455.26244 -455.26244 -1.8862122 -1.6671867 -2.5219881 -1.4694619 -455.26244 0 1385700 -455.26244 -455.26244 0.045336382 -0.0027413236 0.029838952 0.10891152 -455.26244 0 1385800 -455.26244 -455.26244 0.0038576289 0.0059230971 0.0062699304 -0.00062014081 -455.26244 0 1385817 -455.26244 -455.26244 0.021480317 0.014492534 0.025960996 0.02398742 -455.26244 0 Loop time of 4.26434 on 1 procs for 439 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 = -455.262000051 -455.262444063 -455.262444063 Force two-norm initial, final = 0.388049 3.17808e-05 Force max component initial, final = 0.288661 2.12829e-05 Final line search alpha, max atom move = 1 2.12829e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4877 | 3.4877 | 3.4877 | 0.0 | 81.79 Neigh | 0.19759 | 0.19759 | 0.19759 | 0.0 | 4.63 Comm | 0.18043 | 0.18043 | 0.18043 | 0.0 | 4.23 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.02 Other | | 0.3976 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385817 -455.33639 -455.33639 -222.26354 273.04481 64.407081 -1004.2425 -455.33639 0 1385900 -455.33832 -455.33832 21.187115 30.425343 40.380197 -7.2441957 -455.33832 0 1386000 -455.3384 -455.3384 -0.60148153 21.035253 -5.8847485 -16.954949 -455.3384 0 1386100 -455.33841 -455.33841 -1.8551267 -6.5454152 1.8973945 -0.9173594 -455.33841 0 1386200 -455.33841 -455.33841 -0.78441546 0.65870638 -2.1482425 -0.86371021 -455.33841 0 1386300 -455.33841 -455.33841 -0.0068191607 0.0035060858 -0.043838869 0.019875301 -455.33841 0 1386396 -455.33841 -455.33841 -0.0014755707 -0.00088600815 -0.0027460149 -0.00079468903 -455.33841 0 Loop time of 5.99611 on 1 procs for 579 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 = -455.336390473 -455.338412399 -455.338412399 Force two-norm initial, final = 0.883986 3.2398e-06 Force max component initial, final = 0.823275 2.25075e-06 Final line search alpha, max atom move = 1 2.25075e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6519 | 4.6519 | 4.6519 | 0.0 | 77.58 Neigh | 0.52979 | 0.52979 | 0.52979 | 0.0 | 8.84 Comm | 0.13611 | 0.13611 | 0.13611 | 0.0 | 2.27 Output | 0.020627 | 0.020627 | 0.020627 | 0.0 | 0.34 Modify | 0.037851 | 0.037851 | 0.037851 | 0.0 | 0.63 Other | | 0.6198 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 112 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386396 -455.4401 -455.4401 -347.81729 327.49823 -159.97695 -1210.9731 -455.4401 0 1386400 -455.44186 -455.44186 526.56601 781.67815 581.99398 216.02592 -455.44186 0 1386500 -455.44336 -455.44336 -4.5549196 -19.753762 43.794008 -37.705004 -455.44336 0 1386600 -455.44342 -455.44342 -0.32508542 -5.8791039 3.9218627 0.98198487 -455.44342 0 1386700 -455.44343 -455.44343 -2.154242 2.1795027 -3.3714616 -5.2707671 -455.44343 0 1386800 -455.44343 -455.44343 -0.059446014 -0.071325641 -0.26021726 0.15320486 -455.44343 0 1386900 -455.44343 -455.44343 0.096590868 0.099590155 0.10339031 0.08679214 -455.44343 0 1387000 -455.44343 -455.44343 -0.03320196 0.0079542016 -0.0033571649 -0.10420292 -455.44343 0 1387100 -455.44343 -455.44343 0.026668636 -0.085968776 0.12566401 0.040310676 -455.44343 0 1387200 -455.44343 -455.44343 3.8447511e-05 -0.0032948033 -0.0014468505 0.0048569963 -455.44343 0 1387297 -455.44343 -455.44343 -7.0897769e-06 3.8476163e-06 -1.3932604e-05 -1.1184343e-05 -455.44343 0 Loop time of 9.10176 on 1 procs for 901 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.440102756 -455.443430804 -455.443430804 Force two-norm initial, final = 1.07805 2.32398e-08 Force max component initial, final = 0.992553 1.14169e-08 Final line search alpha, max atom move = 1 1.14169e-08 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3218 | 7.3218 | 7.3218 | 0.0 | 80.44 Neigh | 0.55476 | 0.55476 | 0.55476 | 0.0 | 6.10 Comm | 0.36204 | 0.36204 | 0.36204 | 0.0 | 3.98 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.0017684 | 0.0017684 | 0.0017684 | 0.0 | 0.02 Other | | 0.861 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 Neighbor list builds = 126 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387297 -455.56928 -455.56928 -273.65498 400.2297 -51.469913 -1169.7247 -455.56928 0 1387300 -455.57036 -455.57036 35.578905 -1346.2372 142.61959 1310.3543 -455.57036 0 1387400 -455.57326 -455.57326 5.6599534 20.035209 24.735868 -27.791216 -455.57326 0 1387500 -455.57335 -455.57335 3.6104942 3.6491114 8.6069728 -1.4246016 -455.57335 0 1387600 -455.57336 -455.57336 -0.5333861 0.79045413 -1.2215981 -1.1690143 -455.57336 0 1387700 -455.57336 -455.57336 0.14212275 0.57951236 -0.98756871 0.83442458 -455.57336 0 1387792 -455.57336 -455.57336 -0.0074194762 0.020724327 0.041639385 -0.084622141 -455.57336 0 Loop time of 5.81323 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 = -455.569282911 -455.573361453 -455.573361453 Force two-norm initial, final = 1.07275 8.23946e-05 Force max component initial, final = 0.95842 6.93404e-05 Final line search alpha, max atom move = 1 6.93404e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8317 | 3.8317 | 3.8317 | 0.0 | 65.91 Neigh | 1.1439 | 1.1439 | 1.1439 | 0.0 | 19.68 Comm | 0.28708 | 0.28708 | 0.28708 | 0.0 | 4.94 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.037632 | 0.037632 | 0.037632 | 0.0 | 0.65 Other | | 0.5128 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 227 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387792 -455.71969 -455.71969 -317.9533 450.29981 -44.644556 -1359.5151 -455.71969 0 1387800 -455.72324 -455.72324 -27.855661 -100.0694 145.42184 -128.91942 -455.72324 0 1387900 -455.72503 -455.72503 12.362912 23.032324 14.62006 -0.56364712 -455.72503 0 1388000 -455.72504 -455.72504 -0.26469279 0.50172219 -0.80753883 -0.48826172 -455.72504 0 1388100 -455.72504 -455.72504 0.38095873 -0.81055533 0.93895148 1.01448 -455.72504 0 1388200 -455.72504 -455.72504 0.46165092 0.053694434 0.25617763 1.0750807 -455.72504 0 1388300 -455.72504 -455.72504 -0.00040590141 0.023610034 -0.15098798 0.12616024 -455.72504 0 1388400 -455.72504 -455.72504 0.00074023909 0.0033332355 0.00053909411 -0.0016516123 -455.72504 0 1388500 -455.72504 -455.72504 -1.6768849e-06 4.9668998e-05 1.3893495e-06 -5.6089002e-05 -455.72504 0 1388600 -455.72504 -455.72504 5.1726443e-08 6.4517651e-08 7.9972446e-08 1.0689231e-08 -455.72504 0 1388700 -455.72504 -455.72504 -1.5386236e-08 -2.2414538e-08 -1.1840391e-08 -1.1903779e-08 -455.72504 0 1388752 -455.72504 -455.72504 1.6092009e-09 3.2923211e-09 2.6274276e-09 -1.0921459e-09 -455.72504 0 Loop time of 9.26888 on 1 procs for 960 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.719692188 -455.725043513 -455.725043513 Force two-norm initial, final = 1.24008 4.45612e-12 Force max component initial, final = 1.11363 2.69566e-12 Final line search alpha, max atom move = 1 2.69566e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8922 | 7.8922 | 7.8922 | 0.0 | 85.15 Neigh | 0.2443 | 0.2443 | 0.2443 | 0.0 | 2.64 Comm | 0.22582 | 0.22582 | 0.22582 | 0.0 | 2.44 Output | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.00 Modify | 0.022312 | 0.022312 | 0.022312 | 0.0 | 0.24 Other | | 0.8838 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388752 -455.8855 -455.8855 -346.4446 567.10893 -24.751805 -1581.6909 -455.8855 0 1388800 -455.89121 -455.89121 26.503239 41.38159 -26.27778 64.405907 -455.89121 0 1388900 -455.89162 -455.89162 -1.0550197 -1.2117698 -0.93612913 -1.0171601 -455.89162 0 1389000 -455.89163 -455.89163 -0.23349814 0.56996197 -2.9882959 1.7178395 -455.89163 0 1389100 -455.89163 -455.89163 -0.25869473 -0.22883363 -0.26643876 -0.28081181 -455.89163 0 1389200 -455.89163 -455.89163 0.22663343 0.38091841 0.089957668 0.20902423 -455.89163 0 1389300 -455.89163 -455.89163 -0.020271748 -0.077986235 0.022766237 -0.0055952455 -455.89163 0 1389400 -455.89163 -455.89163 -0.004498782 0.006356803 -0.022561507 0.0027083578 -455.89163 0 1389500 -455.89163 -455.89163 -0.018605876 -0.069321468 0.025654795 -0.012150955 -455.89163 0 1389600 -455.89163 -455.89163 -7.7294022e-05 -0.00033303246 -0.00013845183 0.00023960222 -455.89163 0 1389700 -455.89163 -455.89163 2.3683751e-08 4.1300245e-07 5.4136004e-07 -8.8331124e-07 -455.89163 0 1389796 -455.89163 -455.89163 -3.4870298e-09 -4.7620913e-09 -4.5967899e-11 -5.6530303e-09 -455.89163 0 Loop time of 10.1506 on 1 procs for 1044 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 = -455.885496599 -455.891626522 -455.891626522 Force two-norm initial, final = 1.44423 9.26712e-12 Force max component initial, final = 1.29525 4.62991e-12 Final line search alpha, max atom move = 1 4.62991e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.517 | 8.517 | 8.517 | 0.0 | 83.91 Neigh | 0.32609 | 0.32609 | 0.32609 | 0.0 | 3.21 Comm | 0.32463 | 0.32463 | 0.32463 | 0.0 | 3.20 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.002063 | 0.002063 | 0.002063 | 0.0 | 0.02 Other | | 0.9804 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389796 -456.05847 -456.05847 -357.40023 548.2667 -0.15018697 -1620.3172 -456.05847 0 1389800 -456.06244 -456.06244 862.41637 707.2595 1509.304 370.68564 -456.06244 0 1389900 -456.06504 -456.06504 4.3123635 9.113717 0.70989825 3.1134753 -456.06504 0 1390000 -456.0651 -456.0651 -2.7077158 2.4566829 -7.8221337 -2.7576965 -456.0651 0 1390100 -456.06511 -456.06511 2.469623 2.1393599 -0.9669653 6.2364744 -456.06511 0 1390200 -456.06511 -456.06511 -2.0983856 -2.3448246 -2.352529 -1.5978033 -456.06511 0 1390300 -456.06511 -456.06511 0.044450789 0.11456257 0.0080230923 0.010766708 -456.06511 0 1390400 -456.06511 -456.06511 -0.067198821 -0.040121201 -0.017162568 -0.14431269 -456.06511 0 1390500 -456.06511 -456.06511 -0.00042081205 -0.022648457 0.026545622 -0.0051596013 -456.06511 0 1390600 -456.06511 -456.06511 -2.8484486e-06 -3.7864831e-06 -4.5251929e-06 -2.3366993e-07 -456.06511 0 1390689 -456.06511 -456.06511 1.3597737e-08 8.2129043e-09 1.6739055e-08 1.5841251e-08 -456.06511 0 Loop time of 8.9514 on 1 procs for 893 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 = -456.058474503 -456.065107602 -456.065107602 Force two-norm initial, final = 1.47185 3.62339e-11 Force max component initial, final = 1.32652 1.37013e-11 Final line search alpha, max atom move = 1 1.37013e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6599 | 7.6599 | 7.6599 | 0.0 | 85.57 Neigh | 0.5349 | 0.5349 | 0.5349 | 0.0 | 5.98 Comm | 0.25477 | 0.25477 | 0.25477 | 0.0 | 2.85 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.0017588 | 0.0017588 | 0.0017588 | 0.0 | 0.02 Other | | 0.4998 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 Neighbor list builds = 114 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390689 -456.22852 -456.22852 -346.06694 563.65037 41.656315 -1643.5075 -456.22852 0 1390700 -456.23326 -456.23326 151.48166 -19.638968 273.57052 200.51342 -456.23326 0 1390800 -456.23475 -456.23475 25.479224 24.511174 -8.2880301 60.214529 -456.23475 0 1390900 -456.23487 -456.23487 -3.1734605 0.82735132 -2.7375979 -7.6101351 -456.23487 0 1391000 -456.23487 -456.23487 -0.50158311 1.3988048 -0.95452257 -1.9490315 -456.23487 0 1391100 -456.23487 -456.23487 0.28214309 -0.1384269 0.9873068 -0.0024506296 -456.23487 0 1391200 -456.23487 -456.23487 -0.13472716 -0.22304421 -0.37453176 0.19339448 -456.23487 0 1391300 -456.23487 -456.23487 -0.0028308043 -0.0030060987 -0.0041709903 -0.0013153239 -456.23487 0 1391400 -456.23487 -456.23487 2.9811393e-07 8.5918803e-07 8.1775645e-07 -7.8260269e-07 -456.23487 0 1391500 -456.23487 -456.23487 -3.1198817e-08 -6.1154312e-08 -4.4134791e-08 1.1692652e-08 -456.23487 0 1391600 -456.23487 -456.23487 6.7862575e-09 4.0864839e-09 6.5148025e-09 9.7574861e-09 -456.23487 0 1391624 -456.23487 -456.23487 -4.2627804e-09 -1.4603611e-09 -7.4442417e-09 -3.8837384e-09 -456.23487 0 Loop time of 9.37838 on 1 procs for 935 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 = -456.228517073 -456.234869337 -456.234869337 Force two-norm initial, final = 1.48908 8.50774e-12 Force max component initial, final = 1.34515 6.09175e-12 Final line search alpha, max atom move = 1 6.09175e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5064 | 7.5064 | 7.5064 | 0.0 | 80.04 Neigh | 0.63745 | 0.63745 | 0.63745 | 0.0 | 6.80 Comm | 0.37592 | 0.37592 | 0.37592 | 0.0 | 4.01 Output | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.00 Modify | 0.022207 | 0.022207 | 0.022207 | 0.0 | 0.24 Other | | 0.836 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 Neighbor list builds = 126 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391624 -456.38412 -456.38412 -375.36673 442.31987 -3.6803002 -1564.7398 -456.38412 0 1391700 -456.38963 -456.38963 0.46065771 43.725176 -46.136528 3.7933256 -456.38963 0 1391800 -456.38975 -456.38975 -1.3438048 -5.6543478 1.9399095 -0.31697619 -456.38975 0 1391900 -456.38975 -456.38975 0.2299423 0.51217434 0.31972918 -0.14207662 -456.38975 0 1392000 -456.38975 -456.38975 0.18037738 -0.35540857 1.0509242 -0.15438351 -456.38975 0 1392100 -456.38975 -456.38975 -0.0014535842 -6.751926e-05 -0.00056781619 -0.0037254173 -456.38975 0 1392200 -456.38975 -456.38975 3.6759451e-05 2.4146958e-05 0.00011812063 -3.1989233e-05 -456.38975 0 1392213 -456.38975 -456.38975 -6.8607298e-05 -0.0001067031 -6.6459717e-05 -3.2659073e-05 -456.38975 0 Loop time of 5.93271 on 1 procs for 589 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 = -456.384117077 -456.389752998 -456.389752998 Force two-norm initial, final = 1.39174 1.65356e-07 Force max component initial, final = 1.28037 8.72703e-08 Final line search alpha, max atom move = 1 8.72703e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7602 | 4.7602 | 4.7602 | 0.0 | 80.24 Neigh | 0.42451 | 0.42451 | 0.42451 | 0.0 | 7.16 Comm | 0.22023 | 0.22023 | 0.22023 | 0.0 | 3.71 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Modify | 0.0011847 | 0.0011847 | 0.0011847 | 0.0 | 0.02 Other | | 0.5263 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392213 -456.51455 -456.51455 -321.55396 291.507 51.712881 -1307.8818 -456.51455 0 1392300 -456.51854 -456.51854 17.839249 16.559343 17.315787 19.642617 -456.51854 0 1392400 -456.51855 -456.51855 1.3097376 1.4730249 6.3325927 -3.8764049 -456.51855 0 1392500 -456.51855 -456.51855 -0.33925975 0.64660564 -2.6321485 0.96776364 -456.51855 0 1392600 -456.51855 -456.51855 0.013268825 -0.076052866 -0.080415173 0.19627451 -456.51855 0 1392654 -456.51855 -456.51855 -0.00015709474 0.0023371725 0.0015186369 -0.0043270937 -456.51855 0 Loop time of 4.45039 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 = -456.514547402 -456.5185513 -456.5185513 Force two-norm initial, final = 1.14933 5.11087e-06 Force max component initial, final = 1.06994 3.54037e-06 Final line search alpha, max atom move = 1 3.54037e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7014 | 3.7014 | 3.7014 | 0.0 | 83.17 Neigh | 0.24114 | 0.24114 | 0.24114 | 0.0 | 5.42 Comm | 0.20273 | 0.20273 | 0.20273 | 0.0 | 4.56 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.02 Other | | 0.3041 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392654 -456.61037 -456.61037 30.57994 356.26568 264.03891 -528.56477 -456.61037 0 1392700 -456.61196 -456.61196 -5.519503 -19.829485 -36.581042 39.852018 -456.61196 0 1392800 -456.61208 -456.61208 1.5881584 -0.73985126 7.6330736 -2.1287472 -456.61208 0 1392900 -456.61209 -456.61209 0.73303207 1.6635949 0.35685608 0.17864528 -456.61209 0 1393000 -456.61209 -456.61209 0.28665182 -0.59638667 1.138387 0.31795518 -456.61209 0 1393100 -456.61209 -456.61209 0.22998343 0.30172235 0.10659653 0.28163142 -456.61209 0 1393200 -456.61209 -456.61209 -0.010270056 -0.1166256 0.044997068 0.040818361 -456.61209 0 1393300 -456.61209 -456.61209 -0.0045751345 -0.0084703534 0.0012894557 -0.0065445057 -456.61209 0 1393400 -456.61209 -456.61209 1.4364708e-07 1.5743325e-06 2.0602143e-06 -3.2036055e-06 -456.61209 0 1393500 -456.61209 -456.61209 6.9822119e-09 -2.6462687e-09 -4.367126e-08 6.7264165e-08 -456.61209 0 1393510 -456.61209 -456.61209 3.101693e-08 3.2484185e-08 1.3432198e-08 4.7134407e-08 -456.61209 0 Loop time of 8.45704 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 = -456.610373146 -456.612086061 -456.612086061 Force two-norm initial, final = 0.608183 4.84398e-11 Force max component initial, final = 0.432314 3.85583e-11 Final line search alpha, max atom move = 1 3.85583e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9648 | 6.9648 | 6.9648 | 0.0 | 82.35 Neigh | 0.47583 | 0.47583 | 0.47583 | 0.0 | 5.63 Comm | 0.36549 | 0.36549 | 0.36549 | 0.0 | 4.32 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.0016887 | 0.0016887 | 0.0016887 | 0.0 | 0.02 Other | | 0.6489 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393510 -456.66194 -456.66194 53.45381 6.6832066 291.75441 -138.07619 -456.66194 0 1393600 -456.66228 -456.66228 -1.1699293 -2.9838175 8.5233152 -9.0492858 -456.66228 0 1393700 -456.66229 -456.66229 1.9366948 0.42499366 1.4258244 3.9592664 -456.66229 0 1393800 -456.66229 -456.66229 2.5428553 2.2365073 2.1577582 3.2343005 -456.66229 0 1393900 -456.66229 -456.66229 0.3031539 0.055742482 0.21832349 0.63539573 -456.66229 0 1394000 -456.66229 -456.66229 0.26922025 -0.18132658 0.28175445 0.70723286 -456.66229 0 1394100 -456.66229 -456.66229 0.037535577 -0.024374691 -0.060284561 0.19726598 -456.66229 0 1394128 -456.66229 -456.66229 0.011904556 0.021228964 -0.024015911 0.038500616 -456.66229 0 Loop time of 5.87083 on 1 procs for 618 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 = -456.661938085 -456.662291346 -456.662291346 Force two-norm initial, final = 0.290068 5.99064e-05 Force max component initial, final = 0.238615 3.14905e-05 Final line search alpha, max atom move = 1 3.14905e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9311 | 4.9311 | 4.9311 | 0.0 | 83.99 Neigh | 0.11673 | 0.11673 | 0.11673 | 0.0 | 1.99 Comm | 0.23018 | 0.23018 | 0.23018 | 0.0 | 3.92 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.042067 | 0.042067 | 0.042067 | 0.0 | 0.72 Other | | 0.5506 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394128 -456.6659 -456.6659 54.421138 -216.85906 339.5033 40.61917 -456.6659 0 1394200 -456.66599 -456.66599 2.7794605 3.3748489 4.0571489 0.90638365 -456.66599 0 1394300 -456.66599 -456.66599 -1.5680072 -0.43920107 -2.1888881 -2.0759326 -456.66599 0 1394400 -456.66599 -456.66599 -1.297367 -0.71453115 -1.6178517 -1.5597182 -456.66599 0 1394500 -456.66599 -456.66599 1.6688133 2.321419 1.1933588 1.4916621 -456.66599 0 1394600 -456.66599 -456.66599 -0.030698317 -0.011638154 -0.06843626 -0.012020537 -456.66599 0 1394700 -456.66599 -456.66599 0.0063489736 0.016647702 0.0014235238 0.00097569513 -456.66599 0 1394800 -456.66599 -456.66599 -0.00042304898 0.00011447393 -0.0014619246 7.8303673e-05 -456.66599 0 1394900 -456.66599 -456.66599 -1.5074069e-06 -1.4483755e-06 -1.4327974e-06 -1.641048e-06 -456.66599 0 1394980 -456.66599 -456.66599 -1.4718975e-09 -2.223667e-09 -1.0391577e-08 8.1995511e-09 -456.66599 0 Loop time of 8.0408 on 1 procs for 852 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 = -456.665898122 -456.665994627 -456.665994627 Force two-norm initial, final = 0.333523 1.32466e-11 Force max component initial, final = 0.277674 8.49826e-12 Final line search alpha, max atom move = 1 8.49826e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9022 | 6.9022 | 6.9022 | 0.0 | 85.84 Neigh | 0.1537 | 0.1537 | 0.1537 | 0.0 | 1.91 Comm | 0.26607 | 0.26607 | 0.26607 | 0.0 | 3.31 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.0016792 | 0.0016792 | 0.0016792 | 0.0 | 0.02 Other | | 0.7168 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394980 -456.62818 -456.62818 -20.091473 -646.97004 308.15654 278.53908 -456.62818 0 1395000 -456.62851 -456.62851 -19.144944 -8.1281586 -23.899872 -25.406801 -456.62851 0 1395100 -456.62853 -456.62853 -0.8620641 -1.4409339 -1.7248454 0.579587 -456.62853 0 1395200 -456.62853 -456.62853 -0.10267174 -0.72146565 0.051910871 0.36153957 -456.62853 0 1395300 -456.62853 -456.62853 -0.0084821123 0.011570499 0.013227395 -0.050244231 -456.62853 0 1395400 -456.62853 -456.62853 -1.5988933e-05 0.00062179675 -0.00031538019 -0.00035438336 -456.62853 0 1395500 -456.62853 -456.62853 1.862725e-09 6.9759653e-09 -2.7877812e-09 1.3999909e-09 -456.62853 0 1395508 -456.62853 -456.62853 -2.0082396e-08 -2.1011737e-08 -1.9247573e-08 -1.9987879e-08 -456.62853 0 Loop time of 5.13189 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 = -456.628176943 -456.628528808 -456.628528808 Force two-norm initial, final = 0.636528 3.12043e-11 Force max component initial, final = 0.529163 1.719e-11 Final line search alpha, max atom move = 1 1.719e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1696 | 4.1696 | 4.1696 | 0.0 | 81.25 Neigh | 0.24596 | 0.24596 | 0.24596 | 0.0 | 4.79 Comm | 0.16884 | 0.16884 | 0.16884 | 0.0 | 3.29 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00 Modify | 0.017359 | 0.017359 | 0.017359 | 0.0 | 0.34 Other | | 0.5298 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395508 -456.55765 -456.55765 140.08019 -621.99037 343.9184 698.31256 -456.55765 0 1395600 -456.55895 -456.55895 5.2187119 -4.031366 4.054516 15.632986 -456.55895 0 1395700 -456.55896 -456.55896 -1.2263479 -1.5002131 -0.99751182 -1.1813187 -456.55896 0 1395800 -456.55896 -456.55896 0.10036417 0.25981978 -0.172781 0.21405374 -456.55896 0 1395900 -456.55896 -456.55896 -0.0058459144 0.01907219 0.010368487 -0.04697842 -456.55896 0 1396000 -456.55896 -456.55896 3.7849883e-06 2.0730039e-05 5.7019239e-07 -9.945267e-06 -456.55896 0 1396043 -456.55896 -456.55896 2.449424e-06 1.4971962e-06 -2.7104397e-06 8.5615157e-06 -456.55896 0 Loop time of 5.24631 on 1 procs for 535 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 = -456.557650346 -456.558957965 -456.558957965 Force two-norm initial, final = 0.838927 4.22235e-08 Force max component initial, final = 0.571151 8.31032e-09 Final line search alpha, max atom move = 1 8.31032e-09 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6124 | 4.6124 | 4.6124 | 0.0 | 87.92 Neigh | 0.21006 | 0.21006 | 0.21006 | 0.0 | 4.00 Comm | 0.12469 | 0.12469 | 0.12469 | 0.0 | 2.38 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.02 Other | | 0.2979 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396043 -456.46364 -456.46364 222.93011 -703.83855 420.10941 952.51947 -456.46364 0 1396100 -456.46585 -456.46585 -5.0699835 -17.14528 -4.001541 5.9368701 -456.46585 0 1396200 -456.46591 -456.46591 0.61526291 -0.44004544 0.79564184 1.4901923 -456.46591 0 1396300 -456.46591 -456.46591 -0.083233557 -0.035981887 -0.12547976 -0.088239029 -456.46591 0 1396307 -456.46591 -456.46591 0.06876247 0.096965167 0.096686937 0.012635308 -456.46591 0 Loop time of 2.79471 on 1 procs for 264 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 = -456.463644853 -456.465907182 -456.465907182 Force two-norm initial, final = 1.06163 0.000114785 Force max component initial, final = 0.779133 7.93488e-05 Final line search alpha, max atom move = 1 7.93488e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1542 | 2.1542 | 2.1542 | 0.0 | 77.08 Neigh | 0.22634 | 0.22634 | 0.22634 | 0.0 | 8.10 Comm | 0.13635 | 0.13635 | 0.13635 | 0.0 | 4.88 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.02 Other | | 0.2772 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396307 -456.55087 -456.55087 -240.14682 -19.953458 149.88915 -850.37616 -456.55087 0 1396400 -456.55258 -456.55258 -34.850735 -33.049706 -67.572126 -3.9303717 -456.55258 0 1396500 -456.55262 -456.55262 -0.55145785 -3.6446847 2.0163573 -0.026046087 -456.55262 0 1396600 -456.55262 -456.55262 -1.0401721 1.6690908 -4.0309057 -0.75870141 -456.55262 0 1396700 -456.55262 -456.55262 0.12549593 0.47284471 0.039332909 -0.13568984 -456.55262 0 1396745 -456.55262 -456.55262 -0.16739799 -0.10974113 -0.09104264 -0.30141021 -456.55262 0 Loop time of 4.58092 on 1 procs for 438 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 = -456.550872975 -456.552621327 -456.552621327 Force two-norm initial, final = 0.743759 0.000293453 Force max component initial, final = 0.695676 0.000246596 Final line search alpha, max atom move = 1 0.000246596 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5214 | 3.5214 | 3.5214 | 0.0 | 76.87 Neigh | 0.42301 | 0.42301 | 0.42301 | 0.0 | 9.23 Comm | 0.23723 | 0.23723 | 0.23723 | 0.0 | 5.18 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.02 Other | | 0.3982 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396745 -456.45489 -456.45489 198.0352 -824.86545 455.99075 962.98029 -456.45489 0 1396800 -456.45715 -456.45715 21.020788 44.257679 -27.394715 46.1994 -456.45715 0 1396900 -456.4572 -456.4572 -0.21739568 -0.8026134 0.082098402 0.068327958 -456.4572 0 1397000 -456.4572 -456.4572 -0.066970878 -0.2476847 0.07734396 -0.030571899 -456.4572 0 1397100 -456.4572 -456.4572 0.57282856 0.59097667 0.64668564 0.48082337 -456.4572 0 1397200 -456.4572 -456.4572 0.0043187944 0.0075463973 0.00036967548 0.0050403103 -456.4572 0 1397300 -456.4572 -456.4572 -5.729193e-06 0.0001165396 -0.00017866649 4.4939313e-05 -456.4572 0 1397400 -456.4572 -456.4572 -2.0175605e-06 9.0608891e-07 -2.0610588e-06 -4.8977117e-06 -456.4572 0 1397428 -456.4572 -456.4572 8.2694326e-08 -3.0154521e-07 6.3020968e-07 -8.0581495e-08 -456.4572 0 Loop time of 6.686 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 = -456.454887363 -456.457197012 -456.457197012 Force two-norm initial, final = 1.13395 5.9382e-10 Force max component initial, final = 0.78768 5.15448e-10 Final line search alpha, max atom move = 1 5.15448e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2765 | 5.2765 | 5.2765 | 0.0 | 78.92 Neigh | 0.34989 | 0.34989 | 0.34989 | 0.0 | 5.23 Comm | 0.35797 | 0.35797 | 0.35797 | 0.0 | 5.35 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.042174 | 0.042174 | 0.042174 | 0.0 | 0.63 Other | | 0.6592 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397428 -456.3534 -456.3534 214.62221 -793.58495 418.49585 1018.9557 -456.3534 0 1397500 -456.35585 -456.35585 -25.665967 -17.303878 -78.219271 18.525249 -456.35585 0 1397600 -456.35588 -456.35588 0.62844608 0.58687147 1.2319077 0.066559022 -456.35588 0 1397700 -456.35588 -456.35588 -1.7773024 -1.6072662 -0.48164643 -3.2429945 -456.35588 0 1397800 -456.35588 -456.35588 0.019767224 0.12709388 0.16944887 -0.23724109 -456.35588 0 1397895 -456.35588 -456.35588 0.001112924 0.0053039071 -0.007170694 0.0052055589 -456.35588 0 Loop time of 4.7149 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 = -456.353404372 -456.355884917 -456.355884917 Force two-norm initial, final = 1.14509 8.50547e-06 Force max component initial, final = 0.833567 5.86582e-06 Final line search alpha, max atom move = 1 5.86582e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6862 | 3.6862 | 3.6862 | 0.0 | 78.18 Neigh | 0.37931 | 0.37931 | 0.37931 | 0.0 | 8.04 Comm | 0.27849 | 0.27849 | 0.27849 | 0.0 | 5.91 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.021322 | 0.021322 | 0.021322 | 0.0 | 0.45 Other | | 0.3495 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397895 -456.25646 -456.25646 240.17247 -633.6007 365.54695 988.57116 -456.25646 0 1397900 -456.25795 -456.25795 56.179026 72.121061 39.759251 56.656768 -456.25795 0 1398000 -456.2587 -456.2587 1.6858397 1.070739 -1.0917511 5.0785312 -456.2587 0 1398100 -456.2587 -456.2587 -0.064760117 0.34921935 -1.4733374 0.92983774 -456.2587 0 1398200 -456.2587 -456.2587 0.095834068 -0.10410257 0.72048295 -0.32887818 -456.2587 0 1398300 -456.2587 -456.2587 -0.20322761 -0.4492177 -0.28812004 0.12765492 -456.2587 0 1398400 -456.2587 -456.2587 0.082135287 -0.33082756 0.27080439 0.30642903 -456.2587 0 1398500 -456.2587 -456.2587 0.12010113 0.29941001 0.1605241 -0.099630729 -456.2587 0 1398508 -456.2587 -456.2587 0.032395788 0.043505092 0.01351487 0.040167402 -456.2587 0 Loop time of 5.98431 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.256458158 -456.258704939 -456.258704939 Force two-norm initial, final = 1.04116 7.57358e-05 Force max component initial, final = 0.808818 3.5608e-05 Final line search alpha, max atom move = 1 3.5608e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.91 | 4.91 | 4.91 | 0.0 | 82.05 Neigh | 0.25382 | 0.25382 | 0.25382 | 0.0 | 4.24 Comm | 0.2316 | 0.2316 | 0.2316 | 0.0 | 3.87 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 0.02 Other | | 0.5875 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398508 -456.17232 -456.17232 214.47079 -526.41999 300.95781 868.87456 -456.17232 0 1398600 -456.17402 -456.17402 -5.7551914 -2.1783628 -4.5713817 -10.51583 -456.17402 0 1398700 -456.17402 -456.17402 -0.16620559 -1.8735408 -0.10637913 1.4813032 -456.17402 0 1398800 -456.17402 -456.17402 -0.07314562 -0.10075437 0.0022978721 -0.12098036 -456.17402 0 1398900 -456.17402 -456.17402 -0.001546922 -0.0015792807 -0.0014395815 -0.0016219038 -456.17402 0 1398985 -456.17402 -456.17402 2.2771925e-05 3.3753017e-05 3.8475626e-05 -3.9128686e-06 -456.17402 0 Loop time of 4.69075 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 = -456.172323575 -456.174022661 -456.174022661 Force two-norm initial, final = 0.897786 4.20987e-08 Force max component initial, final = 0.710992 3.14851e-08 Final line search alpha, max atom move = 1 3.14851e-08 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8337 | 3.8337 | 3.8337 | 0.0 | 81.73 Neigh | 0.24072 | 0.24072 | 0.24072 | 0.0 | 5.13 Comm | 0.14243 | 0.14243 | 0.14243 | 0.0 | 3.04 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.02135 | 0.02135 | 0.02135 | 0.0 | 0.46 Other | | 0.4524 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398985 -456.10493 -456.10493 149.31576 -463.05017 228.8709 682.12655 -456.10493 0 1399000 -456.10579 -456.10579 -67.138258 -35.050951 -84.025951 -82.337873 -456.10579 0 1399100 -456.10596 -456.10596 3.9924893 2.3907236 7.6561582 1.930586 -456.10596 0 1399200 -456.10596 -456.10596 0.22385351 -0.77030648 0.83926789 0.60259913 -456.10596 0 1399300 -456.10596 -456.10596 0.071057019 0.036652209 0.11847243 0.058046422 -456.10596 0 1399400 -456.10596 -456.10596 0.00019642404 -0.0041075994 0.0020326206 0.002664251 -456.10596 0 1399469 -456.10596 -456.10596 -1.6501604e-06 -8.9332457e-07 -9.3718074e-07 -3.1199759e-06 -456.10596 0 Loop time of 4.77877 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 = -456.104929658 -456.105964094 -456.105964094 Force two-norm initial, final = 0.723162 1.18029e-08 Force max component initial, final = 0.558254 2.77401e-09 Final line search alpha, max atom move = 1 2.77401e-09 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0284 | 4.0284 | 4.0284 | 0.0 | 84.30 Neigh | 0.17695 | 0.17695 | 0.17695 | 0.0 | 3.70 Comm | 0.18767 | 0.18767 | 0.18767 | 0.0 | 3.93 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.00 Modify | 0.041845 | 0.041845 | 0.041845 | 0.0 | 0.88 Other | | 0.3437 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399469 -456.05831 -456.05831 42.674756 -388.77975 72.596337 444.20768 -456.05831 0 1399500 -456.05873 -456.05873 -10.671678 -14.552884 -15.238578 -2.2235706 -456.05873 0 1399600 -456.05876 -456.05876 -0.047519169 -0.51226195 0.23008441 0.13962003 -456.05876 0 1399700 -456.05876 -456.05876 -0.12012783 -0.099001893 -0.090042264 -0.17133932 -456.05876 0 1399800 -456.05876 -456.05876 -0.09159815 0.051375738 -0.11001062 -0.21615957 -456.05876 0 1399900 -456.05876 -456.05876 -0.00091219844 -0.0013516806 0.0011775412 -0.0025624559 -456.05876 0 1399958 -456.05876 -456.05876 -4.0309326e-05 -2.6072505e-05 -0.00019014014 9.5284665e-05 -456.05876 0 Loop time of 4.76887 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 = -456.058311847 -456.058757855 -456.058757855 Force two-norm initial, final = 0.500337 2.44665e-07 Force max component initial, final = 0.363576 1.55627e-07 Final line search alpha, max atom move = 1 1.55627e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8972 | 3.8972 | 3.8972 | 0.0 | 81.72 Neigh | 0.13875 | 0.13875 | 0.13875 | 0.0 | 2.91 Comm | 0.20371 | 0.20371 | 0.20371 | 0.0 | 4.27 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.017328 | 0.017328 | 0.017328 | 0.0 | 0.36 Other | | 0.5117 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399958 -456.03581 -456.03581 -72.798644 -184.63248 23.507978 -57.271428 -456.03581 0 1400000 -456.03591 -456.03591 -2.8088797 -6.7224701 -3.2137806 1.5096117 -456.03591 0 1400100 -456.03593 -456.03593 -15.736729 -9.3705657 -21.182919 -16.656701 -456.03593 0 1400200 -456.03593 -456.03593 0.14479497 0.11096001 0.18195126 0.14147366 -456.03593 0 1400300 -456.03593 -456.03593 -0.0015725778 -0.005132555 0.0091827566 -0.0087679351 -456.03593 0 1400400 -456.03593 -456.03593 -3.3298334e-05 -6.735757e-05 7.124091e-06 -3.9661524e-05 -456.03593 0 1400500 -456.03593 -456.03593 -5.5505457e-07 -8.5478249e-07 -3.4804371e-07 -4.623375e-07 -456.03593 0 1400600 -456.03593 -456.03593 5.4681136e-09 2.491169e-08 3.2916372e-08 -4.1423721e-08 -456.03593 0 1400684 -456.03593 -456.03593 -2.6937351e-09 -2.4447763e-09 -1.876388e-09 -3.7600409e-09 -456.03593 0 Loop time of 6.99592 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.035808438 -456.035931561 -456.035931561 Force two-norm initial, final = 0.16744 5.97338e-12 Force max component initial, final = 0.151126 3.07761e-12 Final line search alpha, max atom move = 1 3.07761e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0302 | 6.0302 | 6.0302 | 0.0 | 86.20 Neigh | 0.14354 | 0.14354 | 0.14354 | 0.0 | 2.05 Comm | 0.23623 | 0.23623 | 0.23623 | 0.0 | 3.38 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.042227 | 0.042227 | 0.042227 | 0.0 | 0.60 Other | | 0.5435 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400684 -456.03721 -456.03721 -59.766858 45.099299 -14.260514 -210.13936 -456.03721 0 1400700 -456.03724 -456.03724 -0.8660344 -2.7179246 11.748797 -11.628976 -456.03724 0 1400800 -456.03725 -456.03725 -0.38138904 -1.2220857 0.073125611 0.0047930143 -456.03725 0 1400900 -456.03725 -456.03725 0.062102989 -0.9511692 -0.73183259 1.8693108 -456.03725 0 1401000 -456.03725 -456.03725 0.059169037 0.082986677 0.076415655 0.018104778 -456.03725 0 1401100 -456.03725 -456.03725 0.0012155239 0.0025912915 0.0026651369 -0.0016098567 -456.03725 0 1401118 -456.03725 -456.03725 1.3628927e-05 1.4069993e-05 1.3239207e-05 1.3577581e-05 -456.03725 0 Loop time of 4.18458 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 = -456.037210656 -456.037254978 -456.037254978 Force two-norm initial, final = 0.178448 5.37915e-08 Force max component initial, final = 0.171998 1.31597e-08 Final line search alpha, max atom move = 1 1.31597e-08 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4992 | 3.4992 | 3.4992 | 0.0 | 83.62 Neigh | 0.038821 | 0.038821 | 0.038821 | 0.0 | 0.93 Comm | 0.19977 | 0.19977 | 0.19977 | 0.0 | 4.77 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.02 Other | | 0.4457 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401118 -456.06409 -456.06409 -114.92036 157.77969 -53.770972 -448.7698 -456.06409 0 1401200 -456.0644 -456.0644 -3.1088071 -6.3893587 -1.79852 -1.1385427 -456.0644 0 1401300 -456.06441 -456.06441 1.3076766 0.71068686 -0.20492391 3.4172669 -456.06441 0 1401400 -456.06441 -456.06441 0.021027514 -1.6257204 -0.43479354 2.1235965 -456.06441 0 1401500 -456.06441 -456.06441 -0.10002969 -0.72347056 0.054613442 0.36876805 -456.06441 0 1401600 -456.06441 -456.06441 0.015412861 0.045127264 0.045413745 -0.044302426 -456.06441 0 1401700 -456.06441 -456.06441 -7.2053598e-05 -0.002573166 0.0023248937 3.211148e-05 -456.06441 0 1401800 -456.06441 -456.06441 -6.7750242e-05 -2.6792659e-05 -0.00010477427 -7.1683798e-05 -456.06441 0 1401820 -456.06441 -456.06441 1.546083e-05 -1.7543645e-05 1.0832271e-05 5.3093864e-05 -456.06441 0 Loop time of 6.88407 on 1 procs for 702 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 = -456.064088457 -456.064412345 -456.064412345 Force two-norm initial, final = 0.401581 9.64008e-08 Force max component initial, final = 0.367302 4.3457e-08 Final line search alpha, max atom move = 1 4.3457e-08 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6439 | 5.6439 | 5.6439 | 0.0 | 81.98 Neigh | 0.29517 | 0.29517 | 0.29517 | 0.0 | 4.29 Comm | 0.31383 | 0.31383 | 0.31383 | 0.0 | 4.56 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.0013716 | 0.0013716 | 0.0013716 | 0.0 | 0.02 Other | | 0.6295 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401820 -456.11598 -456.11598 -200.72893 288.43679 -213.42351 -677.20008 -456.11598 0 1401900 -456.11684 -456.11684 -1.6078183 5.7600944 9.0701661 -19.653715 -456.11684 0 1402000 -456.11685 -456.11685 2.6010162 2.0668656 2.9157608 2.8204222 -456.11685 0 1402100 -456.11686 -456.11686 -0.5686271 -0.56356234 -0.83164041 -0.31067855 -456.11686 0 1402200 -456.11686 -456.11686 -0.87066839 -1.117394 -0.58494478 -0.90966641 -456.11686 0 1402300 -456.11686 -456.11686 0.001456508 -0.0071094094 0.0025605274 0.008918406 -456.11686 0 1402400 -456.11686 -456.11686 5.2167947e-05 0.00027811872 -0.00049998772 0.00037837284 -456.11686 0 1402500 -456.11686 -456.11686 6.5928908e-06 4.7848573e-06 4.2835195e-06 1.0710296e-05 -456.11686 0 1402600 -456.11686 -456.11686 -5.6658962e-07 -5.2842099e-07 -3.3316279e-07 -8.381851e-07 -456.11686 0 1402668 -456.11686 -456.11686 1.1492699e-09 -4.5923572e-09 6.4174081e-09 1.6227587e-09 -456.11686 0 Loop time of 8.56166 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 = -456.115982877 -456.116856525 -456.116856525 Force two-norm initial, final = 0.645963 8.836e-12 Force max component initial, final = 0.554223 5.2517e-12 Final line search alpha, max atom move = 1 5.2517e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1444 | 7.1444 | 7.1444 | 0.0 | 83.45 Neigh | 0.4865 | 0.4865 | 0.4865 | 0.0 | 5.68 Comm | 0.26818 | 0.26818 | 0.26818 | 0.0 | 3.13 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.001703 | 0.001703 | 0.001703 | 0.0 | 0.02 Other | | 0.6605 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402668 -456.18876 -456.18876 -148.67706 573.69178 -289.54792 -730.17504 -456.18876 0 1402700 -456.19003 -456.19003 22.606806 -5.1234224 28.453876 44.489966 -456.19003 0 1402800 -456.19018 -456.19018 1.5211989 9.1558505 2.199169 -6.7914226 -456.19018 0 1402900 -456.19018 -456.19018 -1.3404733 -2.6218103 -1.2169135 -0.18269603 -456.19018 0 1403000 -456.19018 -456.19018 0.11779641 0.1351729 0.14221055 0.076005775 -456.19018 0 1403100 -456.19018 -456.19018 -0.071950728 -0.068485399 -0.096320482 -0.051046304 -456.19018 0 1403200 -456.19018 -456.19018 -6.6461735e-05 -0.00045619869 0.00035916075 -0.00010234727 -456.19018 0 1403300 -456.19018 -456.19018 -4.8051795e-07 1.4484417e-06 -3.2970216e-06 4.0702605e-07 -456.19018 0 1403400 -456.19018 -456.19018 1.9457514e-08 5.9556992e-08 1.366985e-08 -1.4854299e-08 -456.19018 0 1403500 -456.19018 -456.19018 -1.4157604e-08 -2.2636002e-08 -1.0434355e-08 -9.4024548e-09 -456.19018 0 1403509 -456.19018 -456.19018 9.7316629e-09 5.7816181e-09 7.9777869e-09 1.5435584e-08 -456.19018 0 Loop time of 8.25496 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 = -456.188758331 -456.190180028 -456.190180028 Force two-norm initial, final = 0.820546 2.0544e-11 Force max component initial, final = 0.597501 1.26317e-11 Final line search alpha, max atom move = 1 1.26317e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2593 | 7.2593 | 7.2593 | 0.0 | 87.94 Neigh | 0.33259 | 0.33259 | 0.33259 | 0.0 | 4.03 Comm | 0.14606 | 0.14606 | 0.14606 | 0.0 | 1.77 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.017974 | 0.017974 | 0.017974 | 0.0 | 0.22 Other | | 0.4986 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403509 -456.27825 -456.27825 -151.10904 643.72713 -282.32384 -814.73041 -456.27825 0 1403600 -456.28 -456.28 2.6883342 -13.45019 7.1465631 14.368629 -456.28 0 1403700 -456.28001 -456.28001 -2.034177 -0.56244117 -2.8137206 -2.7263693 -456.28001 0 1403800 -456.28001 -456.28001 -0.2355703 -0.25955486 -0.29422842 -0.15292762 -456.28001 0 1403900 -456.28001 -456.28001 0.050149672 0.28867489 -0.34873709 0.21051122 -456.28001 0 1403937 -456.28001 -456.28001 0.003122162 -0.0075007207 -0.014800055 0.031667262 -456.28001 0 Loop time of 4.36909 on 1 procs for 428 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 = -456.278247969 -456.280009004 -456.280009004 Force two-norm initial, final = 0.9121 3.74987e-05 Force max component initial, final = 0.666602 2.59125e-05 Final line search alpha, max atom move = 1 2.59125e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.662 | 3.662 | 3.662 | 0.0 | 83.82 Neigh | 0.31114 | 0.31114 | 0.31114 | 0.0 | 7.12 Comm | 0.10865 | 0.10865 | 0.10865 | 0.0 | 2.49 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.02 Other | | 0.2862 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403937 -456.378 -456.378 -172.04177 723.59502 -340.94848 -898.77185 -456.378 0 1404000 -456.38019 -456.38019 12.628923 8.5818215 88.545686 -59.240738 -456.38019 0 1404100 -456.38038 -456.38038 -0.39553192 -1.2682982 3.3129083 -3.2312059 -456.38038 0 1404200 -456.3804 -456.3804 -5.3640077 0.77941293 -4.7978258 -12.07361 -456.3804 0 1404300 -456.3804 -456.3804 0.25876124 -2.2140474 0.2140555 2.7762756 -456.3804 0 1404400 -456.3804 -456.3804 0.044496956 0.13525423 0.1206988 -0.12246216 -456.3804 0 1404500 -456.3804 -456.3804 0.067977349 0.056213076 0.050915676 0.096803294 -456.3804 0 1404600 -456.3804 -456.3804 0.0027591811 0.034384742 -0.069348101 0.043240902 -456.3804 0 1404607 -456.3804 -456.3804 0.0024173762 0.010951342 0.0089213616 -0.012620575 -456.3804 0 Loop time of 6.99213 on 1 procs for 670 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 = -456.377999079 -456.380399088 -456.380399088 Force two-norm initial, final = 1.01867 2.83792e-05 Force max component initial, final = 0.735287 1.03261e-05 Final line search alpha, max atom move = 1 1.03261e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7292 | 5.7292 | 5.7292 | 0.0 | 81.94 Neigh | 0.47304 | 0.47304 | 0.47304 | 0.0 | 6.77 Comm | 0.18293 | 0.18293 | 0.18293 | 0.0 | 2.62 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0014224 | 0.0014224 | 0.0014224 | 0.0 | 0.02 Other | | 0.6052 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 122 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404607 -456.4805 -456.4805 -207.33034 788.29821 -428.74149 -981.54774 -456.4805 0 1404700 -456.48293 -456.48293 -3.7339384 -8.2384856 0.85564026 -3.81897 -456.48293 0 1404800 -456.48294 -456.48294 1.9364616 6.0513153 -0.86902952 0.62709901 -456.48294 0 1404900 -456.48294 -456.48294 0.58452887 -0.30462387 0.47990691 1.5783036 -456.48294 0 1405000 -456.48294 -456.48294 -0.57012088 -0.69339107 -0.80876451 -0.20820705 -456.48294 0 1405100 -456.48294 -456.48294 -0.0024333311 -0.002346001 -0.0025594721 -0.0023945202 -456.48294 0 1405107 -456.48294 -456.48294 -0.0093265467 -0.010845839 -0.010995868 -0.0061379333 -456.48294 0 Loop time of 5.0124 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 = -456.480499632 -456.482940673 -456.482940673 Force two-norm initial, final = 1.12042 1.36888e-05 Force max component initial, final = 0.802842 8.99439e-06 Final line search alpha, max atom move = 1 8.99439e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6551 | 3.6551 | 3.6551 | 0.0 | 72.92 Neigh | 0.32197 | 0.32197 | 0.32197 | 0.0 | 6.42 Comm | 0.10404 | 0.10404 | 0.10404 | 0.0 | 2.08 Output | 0.016565 | 0.016565 | 0.016565 | 0.0 | 0.33 Modify | 0.017301 | 0.017301 | 0.017301 | 0.0 | 0.35 Other | | 0.8974 | | | 17.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405107 -456.57434 -456.57434 -314.5192 711.35187 -433.20448 -1221.705 -456.57434 0 1405200 -456.57712 -456.57712 -1.1397232 8.7530837 -6.0486159 -6.1236372 -456.57712 0 1405300 -456.57716 -456.57716 -0.38324871 -10.202809 7.2483697 1.804693 -456.57716 0 1405400 -456.57717 -456.57717 -0.42419511 1.7527078 -3.2844046 0.25911157 -456.57717 0 1405500 -456.57717 -456.57717 0.0080074112 -0.19904841 -0.0072631525 0.23033379 -456.57717 0 1405600 -456.57717 -456.57717 -0.20309684 -0.21373875 -0.41326252 0.017710749 -456.57717 0 1405700 -456.57717 -456.57717 0.11034192 0.15714172 0.083234595 0.090649444 -456.57717 0 1405775 -456.57717 -456.57717 -0.00040658004 0.085451645 -0.010062792 -0.076608593 -456.57717 0 Loop time of 6.77856 on 1 procs for 668 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.574337157 -456.577169359 -456.577169359 Force two-norm initial, final = 1.23635 0.000118473 Force max component initial, final = 0.999142 6.98478e-05 Final line search alpha, max atom move = 1 6.98478e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2428 | 5.2428 | 5.2428 | 0.0 | 77.34 Neigh | 0.36909 | 0.36909 | 0.36909 | 0.0 | 5.45 Comm | 0.56411 | 0.56411 | 0.56411 | 0.0 | 8.32 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0013905 | 0.0013905 | 0.0013905 | 0.0 | 0.02 Other | | 0.6009 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405775 -456.64874 -456.64874 -113.85563 687.85224 -343.1346 -686.28454 -456.64874 0 1405800 -456.64989 -456.64989 46.082677 24.882854 61.290174 52.075003 -456.64989 0 1405900 -456.65003 -456.65003 -11.165811 5.6291893 -25.033949 -14.092674 -456.65003 0 1406000 -456.65004 -456.65004 -1.3850501 -1.5959904 3.650196 -6.2093558 -456.65004 0 1406100 -456.65004 -456.65004 1.4804228 2.7108597 0.862327 0.86808175 -456.65004 0 1406200 -456.65004 -456.65004 -0.26282581 -0.34437371 -0.16084596 -0.28325776 -456.65004 0 1406300 -456.65004 -456.65004 -0.0019088213 0.020385517 -0.012117832 -0.013994149 -456.65004 0 1406400 -456.65004 -456.65004 0.001835979 0.0012555204 0.0019501011 0.0023023155 -456.65004 0 1406500 -456.65004 -456.65004 -1.8967947e-06 -1.149244e-05 2.6191825e-06 3.1828733e-06 -456.65004 0 1406573 -456.65004 -456.65004 -1.5626922e-09 -6.9662996e-08 2.3771009e-07 -1.7273517e-07 -456.65004 0 Loop time of 7.96638 on 1 procs for 798 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 = -456.648743996 -456.65004121 -456.65004121 Force two-norm initial, final = 0.863921 2.73482e-10 Force max component initial, final = 0.562427 1.94381e-10 Final line search alpha, max atom move = 1 1.94381e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6345 | 6.6345 | 6.6345 | 0.0 | 83.28 Neigh | 0.46567 | 0.46567 | 0.46567 | 0.0 | 5.85 Comm | 0.23123 | 0.23123 | 0.23123 | 0.0 | 2.90 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0016201 | 0.0016201 | 0.0016201 | 0.0 | 0.02 Other | | 0.633 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 78 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406573 -456.69119 -456.69119 -20.471581 735.07345 -426.90219 -369.586 -456.69119 0 1406600 -456.69165 -456.69165 12.080871 -49.175445 69.270484 16.147573 -456.69165 0 1406700 -456.69169 -456.69169 -3.1478225 6.8439381 -10.998397 -5.2890082 -456.69169 0 1406800 -456.69169 -456.69169 0.15810789 1.7044823 -0.49732808 -0.73283058 -456.69169 0 1406900 -456.69169 -456.69169 -0.4561478 -1.0616185 -0.74571176 0.43888683 -456.69169 0 1407000 -456.69169 -456.69169 0.075616597 0.050753304 0.080399533 0.095696954 -456.69169 0 1407100 -456.69169 -456.69169 0.00054355735 0.0024840936 -0.0013397215 0.00048629997 -456.69169 0 1407200 -456.69169 -456.69169 3.7948422e-05 -7.0039684e-05 0.00010123725 8.2647697e-05 -456.69169 0 1407284 -456.69169 -456.69169 8.7454221e-05 9.92918e-05 7.471045e-05 8.8360414e-05 -456.69169 0 Loop time of 7.01677 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 = -456.691188471 -456.691688892 -456.691688892 Force two-norm initial, final = 0.765398 1.24865e-07 Force max component initial, final = 0.600984 8.11533e-08 Final line search alpha, max atom move = 1 8.11533e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0837 | 6.0837 | 6.0837 | 0.0 | 86.70 Neigh | 0.2958 | 0.2958 | 0.2958 | 0.0 | 4.22 Comm | 0.19249 | 0.19249 | 0.19249 | 0.0 | 2.74 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.0014191 | 0.0014191 | 0.0014191 | 0.0 | 0.02 Other | | 0.443 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407284 -456.6919 -456.6919 -0.043780237 462.55413 -464.74752 2.0620492 -456.6919 0 1407300 -456.692 -456.692 -21.196869 -10.711486 6.5660586 -59.44518 -456.692 0 1407400 -456.692 -456.692 2.2837588 5.0477378 -1.772831 3.5763695 -456.692 0 1407500 -456.69201 -456.69201 1.34359 0.35846487 3.4360035 0.23630156 -456.69201 0 1407600 -456.69201 -456.69201 0.17766045 0.66009048 -0.25523017 0.12812104 -456.69201 0 1407700 -456.69201 -456.69201 -0.5189119 -0.53050553 -1.4685397 0.44230954 -456.69201 0 1407800 -456.69201 -456.69201 0.038159555 0.047537338 0.0058675257 0.0610738 -456.69201 0 1407900 -456.69201 -456.69201 0.038079342 0.022464176 0.045412337 0.046361512 -456.69201 0 1407948 -456.69201 -456.69201 0.0055096914 0.0077794389 0.0028932323 0.0058564031 -456.69201 0 Loop time of 6.36195 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 = -456.691897966 -456.69200625 -456.69200625 Force two-norm initial, final = 0.537093 8.94381e-06 Force max component initial, final = 0.379964 6.35898e-06 Final line search alpha, max atom move = 1 6.35898e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1856 | 5.1856 | 5.1856 | 0.0 | 81.51 Neigh | 0.12759 | 0.12759 | 0.12759 | 0.0 | 2.01 Comm | 0.2525 | 0.2525 | 0.2525 | 0.0 | 3.97 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0013225 | 0.0013225 | 0.0013225 | 0.0 | 0.02 Other | | 0.7947 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407948 -456.64618 -456.64618 155.96691 325.52435 -376.61734 518.9937 -456.64618 0 1408000 -456.64677 -456.64677 -35.252794 -22.959942 -59.630316 -23.168123 -456.64677 0 1408100 -456.6468 -456.6468 0.16419588 0.21058299 0.25373202 0.028272626 -456.6468 0 1408200 -456.6468 -456.6468 -0.00077561141 0.085663226 0.022907647 -0.11089771 -456.6468 0 1408300 -456.6468 -456.6468 0.0047010098 0.0045798071 -0.00080757381 0.010330796 -456.6468 0 1408400 -456.6468 -456.6468 -2.780425e-08 2.4855069e-07 -2.3547673e-07 -9.6486714e-08 -456.6468 0 1408500 -456.6468 -456.6468 -7.6449909e-10 5.2047257e-09 3.4589135e-09 -1.0957136e-08 -456.6468 0 1408554 -456.6468 -456.6468 1.4986794e-09 3.889652e-09 6.7882939e-10 -7.244303e-11 -456.6468 0 Loop time of 5.95325 on 1 procs for 606 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 = -456.646177337 -456.646795465 -456.646795465 Force two-norm initial, final = 0.602598 4.63602e-12 Force max component initial, final = 0.424314 3.18001e-12 Final line search alpha, max atom move = 1 3.18001e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4941 | 5.4941 | 5.4941 | 0.0 | 92.29 Neigh | 0.19576 | 0.19576 | 0.19576 | 0.0 | 3.29 Comm | 0.055243 | 0.055243 | 0.055243 | 0.0 | 0.93 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.00 Modify | 0.0012231 | 0.0012231 | 0.0012231 | 0.0 | 0.02 Other | | 0.2066 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408554 -456.55428 -456.55428 92.936552 -138.98509 -389.12586 806.9206 -456.55428 0 1408600 -456.55625 -456.55625 -1.4678074 -39.921156 -23.123624 58.641358 -456.55625 0 1408700 -456.5564 -456.5564 -2.2798896 2.9835115 -0.4681974 -9.3549829 -456.5564 0 1408800 -456.55641 -456.55641 -0.83275482 -2.1020698 -0.65643388 0.26023927 -456.55641 0 1408900 -456.55641 -456.55641 -1.3531566 -2.1504099 -1.9337229 0.024662985 -456.55641 0 1409000 -456.55641 -456.55641 -0.010619502 0.0041524456 -0.018523251 -0.017487702 -456.55641 0 1409100 -456.55641 -456.55641 0.00042261913 0.00024913654 0.00045309325 0.00056562761 -456.55641 0 1409113 -456.55641 -456.55641 -7.0305869e-05 -0.0012012581 0.0014186886 -0.00042834809 -456.55641 0 Loop time of 5.74588 on 1 procs for 559 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 = -456.554284245 -456.556413826 -456.556413826 Force two-norm initial, final = 0.780015 1.56583e-06 Force max component initial, final = 0.659773 1.16024e-06 Final line search alpha, max atom move = 1 1.16024e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9334 | 4.9334 | 4.9334 | 0.0 | 85.86 Neigh | 0.35168 | 0.35168 | 0.35168 | 0.0 | 6.12 Comm | 0.21073 | 0.21073 | 0.21073 | 0.0 | 3.67 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.021445 | 0.021445 | 0.021445 | 0.0 | 0.37 Other | | 0.2284 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409113 -456.42357 -456.42357 238.58299 -287.48103 -279.92734 1283.1573 -456.42357 0 1409200 -456.42741 -456.42741 -8.928887 -28.280825 -22.260303 23.754467 -456.42741 0 1409300 -456.42743 -456.42743 1.3209036 1.4896558 4.8029623 -2.3299072 -456.42743 0 1409400 -456.42743 -456.42743 -2.4282774 -3.6757711 -1.2563782 -2.352683 -456.42743 0 1409500 -456.42743 -456.42743 -0.013149883 -0.11099527 -0.042474563 0.11402018 -456.42743 0 1409600 -456.42743 -456.42743 0.0051935363 -0.00074677471 0.00010919127 0.016218192 -456.42743 0 1409662 -456.42743 -456.42743 6.8208527e-05 0.00019023923 -0.00012088738 0.00013527374 -456.42743 0 Loop time of 5.48765 on 1 procs for 549 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 = -456.423574436 -456.42742902 -456.42742902 Force two-norm initial, final = 1.15582 4.7977e-07 Force max component initial, final = 1.04928 1.55611e-07 Final line search alpha, max atom move = 1 1.55611e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5336 | 4.5336 | 4.5336 | 0.0 | 82.61 Neigh | 0.23967 | 0.23967 | 0.23967 | 0.0 | 4.37 Comm | 0.19207 | 0.19207 | 0.19207 | 0.0 | 3.50 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.02 Other | | 0.5211 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409662 -456.26396 -456.26396 555.19411 -242.14977 -113.83374 2021.5658 -456.26396 0 1409700 -456.27079 -456.27079 40.630023 51.233182 43.136465 27.520422 -456.27079 0 1409800 -456.27124 -456.27124 3.7747416 12.737538 10.127047 -11.54036 -456.27124 0 1409900 -456.27125 -456.27125 -9.8791786 -5.1098891 -17.820118 -6.7075282 -456.27125 0 1410000 -456.27125 -456.27125 -0.14938336 -1.524152 -0.076908151 1.1529101 -456.27125 0 1410100 -456.27125 -456.27125 -0.25391 -0.14138501 -0.0845681 -0.5357769 -456.27125 0 1410200 -456.27125 -456.27125 -0.087399535 -0.11541693 -0.046586343 -0.10019534 -456.27125 0 1410276 -456.27125 -456.27125 0.026244908 0.01481672 0.025045196 0.038872808 -456.27125 0 Loop time of 6.21834 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 = -456.263956262 -456.271252159 -456.271252159 Force two-norm initial, final = 1.731 4.73632e-05 Force max component initial, final = 1.65335 3.17876e-05 Final line search alpha, max atom move = 1 3.17876e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.925 | 4.925 | 4.925 | 0.0 | 79.20 Neigh | 0.37607 | 0.37607 | 0.37607 | 0.0 | 6.05 Comm | 0.15615 | 0.15615 | 0.15615 | 0.0 | 2.51 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0012677 | 0.0012677 | 0.0012677 | 0.0 | 0.02 Other | | 0.7596 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410276 -456.09158 -456.09158 432.68382 -443.1593 -133.08257 1874.2933 -456.09158 0 1410300 -456.09837 -456.09837 33.790459 74.998582 14.635994 11.736801 -456.09837 0 1410400 -456.09903 -456.09903 -6.6056855 -7.7602013 -3.5894535 -8.4674015 -456.09903 0 1410500 -456.09903 -456.09903 -4.7564502 -1.3111331 -12.671957 -0.28626019 -456.09903 0 1410600 -456.09903 -456.09903 -0.32926028 0.86952985 -0.12515844 -1.7321522 -456.09903 0 1410700 -456.09903 -456.09903 -0.15833575 0.016539084 -0.30053624 -0.1910101 -456.09903 0 1410800 -456.09903 -456.09903 -0.080098335 -0.13004534 -0.052805621 -0.057444047 -456.09903 0 1410900 -456.09903 -456.09903 -0.060108153 -0.086663962 -0.022309002 -0.071351495 -456.09903 0 1411000 -456.09903 -456.09903 -0.012506429 -0.02543178 -0.0066535877 -0.0054339204 -456.09903 0 1411092 -456.09903 -456.09903 -3.1132129e-05 -3.2464602e-05 -3.2826614e-05 -2.810517e-05 -456.09903 0 Loop time of 8.05984 on 1 procs for 816 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.091582945 -456.099033623 -456.099033623 Force two-norm initial, final = 1.65607 4.74873e-08 Force max component initial, final = 1.53346 2.68638e-08 Final line search alpha, max atom move = 1 2.68638e-08 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5618 | 6.5618 | 6.5618 | 0.0 | 81.41 Neigh | 0.31581 | 0.31581 | 0.31581 | 0.0 | 3.92 Comm | 0.26015 | 0.26015 | 0.26015 | 0.0 | 3.23 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.001652 | 0.001652 | 0.001652 | 0.0 | 0.02 Other | | 0.9201 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 Neighbor list builds = 75 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411092 -455.91274 -455.91274 387.29066 -644.10958 -81.858943 1887.8405 -455.91274 0 1411100 -455.91843 -455.91843 -353.91629 105.47859 -1131.6684 -35.559053 -455.91843 0 1411200 -455.92096 -455.92096 -5.5059286 26.038615 9.177257 -51.733657 -455.92096 0 1411300 -455.92097 -455.92097 3.351534 5.1209543 1.3834867 3.5501611 -455.92097 0 1411400 -455.92098 -455.92098 -0.67717155 -2.4832193 -0.65735173 1.1090564 -455.92098 0 1411500 -455.92098 -455.92098 -0.10362075 -0.16373557 -0.51798521 0.37085852 -455.92098 0 1411530 -455.92098 -455.92098 0.00039308628 0.0078621348 -0.00043504061 -0.0062478353 -455.92098 0 Loop time of 4.63497 on 1 procs for 438 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 = -455.91274256 -455.920977759 -455.920977759 Force two-norm initial, final = 1.71211 1.43141e-05 Force max component initial, final = 1.54496 6.43833e-06 Final line search alpha, max atom move = 1 6.43833e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5372 | 3.5372 | 3.5372 | 0.0 | 76.32 Neigh | 0.47177 | 0.47177 | 0.47177 | 0.0 | 10.18 Comm | 0.1239 | 0.1239 | 0.1239 | 0.0 | 2.67 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.02 Other | | 0.5009 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411530 -455.74003 -455.74003 444.15177 -521.0522 -30.379716 1883.8872 -455.74003 0 1411600 -455.74726 -455.74726 31.170094 24.680311 69.511274 -0.68130379 -455.74726 0 1411700 -455.7474 -455.7474 -11.813183 -24.1492 -3.0532602 -8.2370877 -455.7474 0 1411800 -455.74741 -455.74741 -0.059551856 -0.24232566 2.6301074 -2.5664373 -455.74741 0 1411900 -455.74741 -455.74741 0.13365241 0.057243425 0.68219198 -0.33847819 -455.74741 0 1412000 -455.74741 -455.74741 -0.023106732 -0.077794966 0.25007584 -0.24160107 -455.74741 0 1412089 -455.74741 -455.74741 0.052367888 0.07735711 0.032209829 0.047536725 -455.74741 0 Loop time of 5.82025 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 = -455.74003287 -455.747409356 -455.747409356 Force two-norm initial, final = 1.67792 8.0972e-05 Force max component initial, final = 1.54229 6.33615e-05 Final line search alpha, max atom move = 1 6.33615e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.818 | 4.818 | 4.818 | 0.0 | 82.78 Neigh | 0.44969 | 0.44969 | 0.44969 | 0.0 | 7.73 Comm | 0.21649 | 0.21649 | 0.21649 | 0.0 | 3.72 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.017437 | 0.017437 | 0.017437 | 0.0 | 0.30 Other | | 0.3184 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412089 -455.57934 -455.57934 357.62222 -668.38702 -15.516451 1756.7701 -455.57934 0 1412100 -455.58432 -455.58432 -57.704791 -117.52111 -55.520477 -0.072787079 -455.58432 0 1412200 -455.58562 -455.58562 9.488921 17.189086 8.5451835 2.732493 -455.58562 0 1412300 -455.58563 -455.58563 -1.2595094 1.5841592 -1.0073673 -4.3553201 -455.58563 0 1412400 -455.58563 -455.58563 -0.40672659 -1.285298 -2.2087899 2.2739082 -455.58563 0 1412500 -455.58564 -455.58564 -0.024048653 -0.20025791 0.21201479 -0.083902847 -455.58564 0 1412600 -455.58564 -455.58564 -0.016996056 -0.018206153 0.011184028 -0.043966042 -455.58564 0 1412700 -455.58564 -455.58564 -0.0028139874 -0.00261241 -0.0026741513 -0.0031554009 -455.58564 0 1412800 -455.58564 -455.58564 0.00017859079 0.0001721918 0.00018726125 0.00017631932 -455.58564 0 1412847 -455.58564 -455.58564 -4.6170747e-06 -4.0800959e-05 3.0991389e-05 -4.0416544e-06 -455.58564 0 Loop time of 7.50836 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.579341408 -455.585635033 -455.585635033 Force two-norm initial, final = 1.60797 4.24709e-08 Force max component initial, final = 1.43865 3.34293e-08 Final line search alpha, max atom move = 1 3.34293e-08 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2608 | 6.2608 | 6.2608 | 0.0 | 83.38 Neigh | 0.31698 | 0.31698 | 0.31698 | 0.0 | 4.22 Comm | 0.24494 | 0.24494 | 0.24494 | 0.0 | 3.26 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.0015545 | 0.0015545 | 0.0015545 | 0.0 | 0.02 Other | | 0.6837 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24989 ave 24989 max 24989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24989 Ave neighs/atom = 215.422 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412847 -455.4375 -455.4375 412.27883 -450.63873 79.476731 1607.9985 -455.4375 0 1412900 -455.44256 -455.44256 12.27569 17.214542 15.429807 4.1827206 -455.44256 0 1413000 -455.44266 -455.44266 0.79400295 -0.32352928 1.5392009 1.1663372 -455.44266 0 1413100 -455.44266 -455.44266 -0.13927694 0.49532361 -0.26564805 -0.64750637 -455.44266 0 1413200 -455.44266 -455.44266 0.035723378 0.44470616 -0.68271232 0.3451763 -455.44266 0 1413248 -455.44266 -455.44266 -0.0033371102 0.029025966 0.061712007 -0.1007493 -455.44266 0 Loop time of 4.15134 on 1 procs for 401 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 = -455.437504985 -455.442660298 -455.442660298 Force two-norm initial, final = 1.43278 9.99848e-05 Force max component initial, final = 1.31717 8.25222e-05 Final line search alpha, max atom move = 1 8.25222e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0461 | 3.0461 | 3.0461 | 0.0 | 73.38 Neigh | 0.44066 | 0.44066 | 0.44066 | 0.0 | 10.61 Comm | 0.16499 | 0.16499 | 0.16499 | 0.0 | 3.97 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.02 Other | | 0.4986 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24976 ave 24976 max 24976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24976 Ave neighs/atom = 215.31 Neighbor list builds = 73 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413248 -455.31889 -455.31889 299.06391 -502.9531 53.351191 1346.7936 -455.31889 0 1413300 -455.32241 -455.32241 -11.522416 8.6572212 -15.787932 -27.436537 -455.32241 0 1413400 -455.3225 -455.3225 0.21973163 1.3646489 -2.9239487 2.2184947 -455.3225 0 1413500 -455.3225 -455.3225 -1.2306672 -0.51118474 -1.343195 -1.8376219 -455.3225 0 1413600 -455.3225 -455.3225 -0.52226255 -0.54705167 -2.5153828 1.4956468 -455.3225 0 1413700 -455.3225 -455.3225 -0.0015510963 0.0016444817 -0.0032543256 -0.0030434449 -455.3225 0 1413800 -455.3225 -455.3225 -0.00054885588 -0.00049506006 -0.00019833773 -0.00095316984 -455.3225 0 1413900 -455.3225 -455.3225 -3.472056e-05 -1.6096992e-05 -7.1336366e-05 -1.6728321e-05 -455.3225 0 1414000 -455.3225 -455.3225 -4.9605309e-09 -8.9555804e-09 4.2642429e-09 -1.0190255e-08 -455.3225 0 1414040 -455.3225 -455.3225 2.1831236e-08 -2.6879247e-09 4.6354627e-08 2.1827007e-08 -455.3225 0 Loop time of 7.76285 on 1 procs for 792 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.31888658 -455.322500687 -455.322500687 Force two-norm initial, final = 1.2294 4.49457e-11 Force max component initial, final = 1.10352 3.7987e-11 Final line search alpha, max atom move = 1 3.7987e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3019 | 6.3019 | 6.3019 | 0.0 | 81.18 Neigh | 0.3581 | 0.3581 | 0.3581 | 0.0 | 4.61 Comm | 0.30319 | 0.30319 | 0.30319 | 0.0 | 3.91 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0015819 | 0.0015819 | 0.0015819 | 0.0 | 0.02 Other | | 0.7978 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414040 -455.22571 -455.22571 210.97078 -429.1316 5.3793905 1056.6646 -455.22571 0 1414100 -455.22786 -455.22786 -0.36792103 -11.292619 19.927282 -9.7384261 -455.22786 0 1414200 -455.22789 -455.22789 1.5109533 6.4347479 -3.5665454 1.6646575 -455.22789 0 1414300 -455.22789 -455.22789 2.5474581 3.9798563 2.2123644 1.4501534 -455.22789 0 1414400 -455.2279 -455.2279 11.519424 11.000459 9.0099626 14.547851 -455.2279 0 1414500 -455.2279 -455.2279 0.21260431 0.0039149309 0.62479358 0.0091044248 -455.2279 0 1414600 -455.2279 -455.2279 0.059773678 0.10567385 -0.03659383 0.11024101 -455.2279 0 1414700 -455.2279 -455.2279 0.0056536069 -0.0029620216 0.010185068 0.0097377738 -455.2279 0 1414800 -455.2279 -455.2279 1.7522535e-05 0.0010934066 0.0005295722 -0.0015704112 -455.2279 0 1414833 -455.2279 -455.2279 -8.8510692e-06 -1.0112858e-05 -9.4541565e-06 -6.9861934e-06 -455.2279 0 Loop time of 7.75495 on 1 procs for 793 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.225713926 -455.227896287 -455.227896287 Force two-norm initial, final = 0.973358 1.32391e-08 Force max component initial, final = 0.865998 8.29041e-09 Final line search alpha, max atom move = 1 8.29041e-09 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4017 | 6.4017 | 6.4017 | 0.0 | 82.55 Neigh | 0.31814 | 0.31814 | 0.31814 | 0.0 | 4.10 Comm | 0.20167 | 0.20167 | 0.20167 | 0.0 | 2.60 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.038327 | 0.038327 | 0.038327 | 0.0 | 0.49 Other | | 0.7947 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 68 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414833 -455.15929 -455.15929 214.47146 -248.12351 56.665174 834.87272 -455.15929 0 1414900 -455.1605 -455.1605 -23.7779 -35.209193 -8.0226974 -28.10181 -455.1605 0 1415000 -455.16052 -455.16052 0.92344023 0.61410855 2.2000861 -0.043873969 -455.16052 0 1415100 -455.16052 -455.16052 1.3782074 0.41596478 1.7292239 1.9894335 -455.16052 0 1415200 -455.16052 -455.16052 -0.038966947 0.42814778 -0.56702292 0.021974299 -455.16052 0 1415300 -455.16052 -455.16052 0.038806913 0.022444983 0.11490022 -0.020924464 -455.16052 0 1415400 -455.16052 -455.16052 -0.00010353364 -0.0002688651 -0.0002880691 0.00024633328 -455.16052 0 1415500 -455.16052 -455.16052 -4.3219687e-05 1.0289996e-05 1.198596e-05 -0.00015193502 -455.16052 0 1415550 -455.16052 -455.16052 5.334153e-07 -4.1051405e-05 4.245404e-05 1.9761054e-07 -455.16052 0 Loop time of 7.05669 on 1 procs for 717 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 = -455.159290057 -455.16051864 -455.16051864 Force two-norm initial, final = 0.74202 4.86445e-08 Force max component initial, final = 0.684335 3.48028e-08 Final line search alpha, max atom move = 1 3.48028e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8715 | 5.8715 | 5.8715 | 0.0 | 83.20 Neigh | 0.31791 | 0.31791 | 0.31791 | 0.0 | 4.51 Comm | 0.16067 | 0.16067 | 0.16067 | 0.0 | 2.28 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.017725 | 0.017725 | 0.017725 | 0.0 | 0.25 Other | | 0.6886 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415550 -455.12192 -455.12192 180.67189 -112.11726 54.024261 600.10866 -455.12192 0 1415600 -455.12242 -455.12242 -1.5753693 13.465469 -25.708919 7.5173419 -455.12242 0 1415700 -455.12244 -455.12244 0.67527897 8.0176599 -4.1685632 -1.8232598 -455.12244 0 1415800 -455.12244 -455.12244 0.48876765 0.34289829 0.69483298 0.42857168 -455.12244 0 1415900 -455.12244 -455.12244 -0.032184831 -0.033957879 -0.031454224 -0.03114239 -455.12244 0 1415936 -455.12244 -455.12244 0.042857991 0.045747297 0.04249579 0.040330886 -455.12244 0 Loop time of 3.79769 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 = -455.121918257 -455.12244392 -455.12244392 Force two-norm initial, final = 0.515809 6.22545e-05 Force max component initial, final = 0.491977 3.75101e-05 Final line search alpha, max atom move = 1 3.75101e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9551 | 2.9551 | 2.9551 | 0.0 | 77.81 Neigh | 0.185 | 0.185 | 0.185 | 0.0 | 4.87 Comm | 0.21445 | 0.21445 | 0.21445 | 0.0 | 5.65 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.02 Other | | 0.4421 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415936 -455.11444 -455.11444 176.05021 -14.6928 94.584045 448.25938 -455.11444 0 1416000 -455.11459 -455.11459 -3.6143391 -3.3216948 -4.394695 -3.1266274 -455.11459 0 1416100 -455.1146 -455.1146 0.02291235 0.97608011 3.4677502 -4.3750932 -455.1146 0 1416200 -455.1146 -455.1146 -0.28132538 -0.77815109 0.0028825311 -0.068707564 -455.1146 0 1416300 -455.1146 -455.1146 0.47233086 0.28970266 0.61339313 0.51389679 -455.1146 0 1416400 -455.1146 -455.1146 0.0031033035 0.001677628 0.0036441067 0.0039881758 -455.1146 0 1416500 -455.1146 -455.1146 4.5378256e-06 -4.9137971e-06 9.5225589e-08 1.8432048e-05 -455.1146 0 1416600 -455.1146 -455.1146 2.7679625e-07 3.211412e-07 -7.3301789e-08 5.8254933e-07 -455.1146 0 1416700 -455.1146 -455.1146 -3.5401263e-09 -4.8535258e-09 -8.0530154e-09 2.2861623e-09 -455.1146 0 1416790 -455.1146 -455.1146 1.2939289e-09 -2.9223554e-09 1.8548512e-09 4.9492908e-09 -455.1146 0 Loop time of 8.16786 on 1 procs for 854 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.114436335 -455.114595623 -455.114595623 Force two-norm initial, final = 0.378056 5.23865e-12 Force max component initial, final = 0.367534 4.05802e-12 Final line search alpha, max atom move = 1 4.05802e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7002 | 6.7002 | 6.7002 | 0.0 | 82.03 Neigh | 0.1853 | 0.1853 | 0.1853 | 0.0 | 2.27 Comm | 0.30875 | 0.30875 | 0.30875 | 0.0 | 3.78 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.00 Modify | 0.001771 | 0.001771 | 0.001771 | 0.0 | 0.02 Other | | 0.9715 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416790 -455.13565 -455.13565 80.832682 123.312 88.295208 30.890837 -455.13565 0 1416800 -455.13574 -455.13574 -4.80844 -6.923762 -5.4829034 -2.0186547 -455.13574 0 1416900 -455.13579 -455.13579 -5.337636 7.3884297 -28.640342 5.2390047 -455.13579 0 1417000 -455.1358 -455.1358 0.7265783 0.6698521 3.4118871 -1.9020043 -455.1358 0 1417100 -455.1358 -455.1358 -0.18814438 -0.58364974 -1.745233 1.7644496 -455.1358 0 1417200 -455.1358 -455.1358 0.46515126 0.52021546 0.1841619 0.69107642 -455.1358 0 1417300 -455.1358 -455.1358 -0.20404055 -0.37802006 -0.13522336 -0.098878231 -455.1358 0 1417400 -455.1358 -455.1358 -0.0060993196 0.035019947 -0.020194425 -0.03312348 -455.1358 0 1417500 -455.1358 -455.1358 -0.00028838051 -0.00026633234 0.0020974284 -0.0026962376 -455.1358 0 1417600 -455.1358 -455.1358 -1.3037961e-05 -3.9780143e-05 -1.2031167e-05 1.2697427e-05 -455.1358 0 1417700 -455.1358 -455.1358 -1.564584e-08 2.7160862e-08 -2.5223482e-08 -4.8874901e-08 -455.1358 0 1417765 -455.1358 -455.1358 1.3023833e-09 1.9895865e-09 2.2064963e-09 -2.8893272e-10 -455.1358 0 Loop time of 9.34686 on 1 procs for 975 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.135646555 -455.135798596 -455.135798596 Force two-norm initial, final = 0.141049 3.29908e-12 Force max component initial, final = 0.101116 1.80938e-12 Final line search alpha, max atom move = 1 1.80938e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.862 | 7.862 | 7.862 | 0.0 | 84.11 Neigh | 0.21594 | 0.21594 | 0.21594 | 0.0 | 2.31 Comm | 0.35298 | 0.35298 | 0.35298 | 0.0 | 3.78 Output | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.00 Modify | 0.0020175 | 0.0020175 | 0.0020175 | 0.0 | 0.02 Other | | 0.9134 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417765 -455.18454 -455.18454 -105.51705 244.04742 -11.858115 -548.74045 -455.18454 0 1417800 -455.18513 -455.18513 2.5513343 6.4205115 -29.458868 30.692359 -455.18513 0 1417900 -455.18517 -455.18517 -3.7400868 -2.0666951 -8.9097539 -0.24381128 -455.18517 0 1418000 -455.18517 -455.18517 0.12451801 0.11905056 0.2378103 0.016693177 -455.18517 0 1418100 -455.18518 -455.18518 -0.039632235 -0.070376186 -0.0045281202 -0.043992398 -455.18518 0 1418162 -455.18518 -455.18518 3.9015294e-06 7.644182e-05 2.4883655e-06 -6.7225597e-05 -455.18518 0 Loop time of 4.02233 on 1 procs for 397 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 = -455.18454367 -455.185175017 -455.185175017 Force two-norm initial, final = 0.512904 6.2208e-07 Force max component initial, final = 0.449986 1.53992e-07 Final line search alpha, max atom move = 1 1.53992e-07 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1535 | 3.1535 | 3.1535 | 0.0 | 78.40 Neigh | 0.24618 | 0.24618 | 0.24618 | 0.0 | 6.12 Comm | 0.19675 | 0.19675 | 0.19675 | 0.0 | 4.89 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.02 Other | | 0.4249 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24983 ave 24983 max 24983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24983 Ave neighs/atom = 215.371 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418162 -455.26057 -455.26057 -289.4232 257.61346 -14.954498 -1110.9286 -455.26057 0 1418200 -455.26232 -455.26232 -72.602653 -32.311818 -0.97104608 -184.52509 -455.26232 0 1418300 -455.26263 -455.26263 38.704306 42.085042 2.7594708 71.268404 -455.26263 0 1418400 -455.26265 -455.26265 -0.40222232 4.6768028 2.0808933 -7.964363 -455.26265 0 1418500 -455.26266 -455.26266 0.43415071 0.094896005 -0.07579435 1.2833505 -455.26266 0 1418600 -455.26266 -455.26266 -0.022974756 -0.60882333 0.081571981 0.45832708 -455.26266 0 1418700 -455.26266 -455.26266 0.28282109 0.27878664 0.29184214 0.27783448 -455.26266 0 1418800 -455.26266 -455.26266 -0.027666726 0.1572197 -0.077457663 -0.16276221 -455.26266 0 1418900 -455.26266 -455.26266 0.0080848744 -0.033112403 -0.057074673 0.1144417 -455.26266 0 1418957 -455.26266 -455.26266 -0.00037914752 0.00019658505 -0.00024183313 -0.0010921945 -455.26266 0 Loop time of 7.97902 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 = -455.260565504 -455.262656385 -455.262656385 Force two-norm initial, final = 0.964066 2.13414e-06 Force max component initial, final = 0.910923 8.95605e-07 Final line search alpha, max atom move = 1 8.95605e-07 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.375 | 6.375 | 6.375 | 0.0 | 79.90 Neigh | 0.48667 | 0.48667 | 0.48667 | 0.0 | 6.10 Comm | 0.32261 | 0.32261 | 0.32261 | 0.0 | 4.04 Output | 0.020815 | 0.020815 | 0.020815 | 0.0 | 0.26 Modify | 0.022029 | 0.022029 | 0.022029 | 0.0 | 0.28 Other | | 0.7519 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 104 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418957 -455.36508 -455.36508 -317.53323 332.89359 -59.759337 -1225.7339 -455.36508 0 1419000 -455.36809 -455.36809 -26.438918 -37.474469 -23.448736 -18.393549 -455.36809 0 1419100 -455.36834 -455.36834 3.84458 6.5759079 -4.0961647 9.0539969 -455.36834 0 1419200 -455.36835 -455.36835 -2.3390434 3.3224382 1.5339583 -11.873527 -455.36835 0 1419300 -455.36835 -455.36835 -0.65440539 -2.3114211 1.2126566 -0.86445169 -455.36835 0 1419400 -455.36835 -455.36835 0.020434628 0.006394471 0.080546144 -0.02563673 -455.36835 0 1419500 -455.36835 -455.36835 -0.0066479461 -0.010547245 -0.008210748 -0.0011858452 -455.36835 0 1419600 -455.36835 -455.36835 0.00062482027 0.00012110973 0.00064748619 0.0011058649 -455.36835 0 1419700 -455.36835 -455.36835 -1.7136705e-07 3.1923604e-05 -3.3539093e-05 1.1013882e-06 -455.36835 0 1419800 -455.36835 -455.36835 -1.7257461e-08 -4.612367e-08 -1.079341e-07 1.0228538e-07 -455.36835 0 1419862 -455.36835 -455.36835 9.3642517e-10 1.9475652e-08 -3.8944305e-09 -1.2771946e-08 -455.36835 0 Loop time of 9.02714 on 1 procs for 905 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 = -455.365082514 -455.368349758 -455.368349758 Force two-norm initial, final = 1.08451 2.10234e-11 Force max component initial, final = 1.00483 1.59595e-11 Final line search alpha, max atom move = 1 1.59595e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4215 | 7.4215 | 7.4215 | 0.0 | 82.21 Neigh | 0.62045 | 0.62045 | 0.62045 | 0.0 | 6.87 Comm | 0.29636 | 0.29636 | 0.29636 | 0.0 | 3.28 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.0018578 | 0.0018578 | 0.0018578 | 0.0 | 0.02 Other | | 0.6866 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 112 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419862 -455.49627 -455.49627 -405.37321 344.35202 -68.819531 -1491.6521 -455.49627 0 1419900 -455.50034 -455.50034 -15.879587 92.913654 -45.252072 -95.300343 -455.50034 0 1420000 -455.50073 -455.50073 -2.5847011 -2.3210643 -7.6636061 2.230567 -455.50073 0 1420100 -455.50073 -455.50073 3.9951819 5.2665018 1.5008548 5.2181891 -455.50073 0 1420200 -455.50073 -455.50073 1.095908 1.6753087 0.79695276 0.81546247 -455.50073 0 1420300 -455.50073 -455.50073 -0.04532683 -0.10639341 -0.06013673 0.030549656 -455.50073 0 1420400 -455.50073 -455.50073 0.0025060731 -0.025729591 0.027056248 0.0061915616 -455.50073 0 1420500 -455.50073 -455.50073 0.00021951876 -2.446937e-05 0.00056976297 0.00011326269 -455.50073 0 1420600 -455.50073 -455.50073 1.6556207e-06 -3.0007052e-06 5.8636028e-06 2.1039644e-06 -455.50073 0 1420607 -455.50073 -455.50073 2.1326664e-08 -1.1095701e-07 1.6552654e-07 9.4104628e-09 -455.50073 0 Loop time of 7.2991 on 1 procs for 745 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 = -455.496273497 -455.500733234 -455.500733234 Force two-norm initial, final = 1.30869 1.97252e-09 Force max component initial, final = 1.22248 4.15767e-10 Final line search alpha, max atom move = 1 4.15767e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8626 | 5.8626 | 5.8626 | 0.0 | 80.32 Neigh | 0.35921 | 0.35921 | 0.35921 | 0.0 | 4.92 Comm | 0.26025 | 0.26025 | 0.26025 | 0.0 | 3.57 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0014701 | 0.0014701 | 0.0014701 | 0.0 | 0.02 Other | | 0.8152 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24989 ave 24989 max 24989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24989 Ave neighs/atom = 215.422 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420607 -455.65067 -455.65067 -453.64349 421.94587 -89.81736 -1693.059 -455.65067 0 1420700 -455.65645 -455.65645 0.16123578 52.809524 -68.8951 16.569283 -455.65645 0 1420800 -455.65654 -455.65654 2.403632 2.2395507 2.9250794 2.0462658 -455.65654 0 1420900 -455.65654 -455.65654 2.1771849 0.15519364 2.7631751 3.6131859 -455.65654 0 1421000 -455.65654 -455.65654 0.029278455 0.0083127377 0.16299758 -0.083474952 -455.65654 0 1421100 -455.65654 -455.65654 0.00011425678 0.017790562 0.020788058 -0.038235849 -455.65654 0 1421184 -455.65654 -455.65654 -0.019776487 -0.023658921 -0.026031843 -0.0096386972 -455.65654 0 Loop time of 5.86688 on 1 procs for 577 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 = -455.650674057 -455.656541302 -455.656541302 Force two-norm initial, final = 1.49225 3.40493e-05 Force max component initial, final = 1.38712 2.13229e-05 Final line search alpha, max atom move = 1 2.13229e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6805 | 4.6805 | 4.6805 | 0.0 | 79.78 Neigh | 0.41481 | 0.41481 | 0.41481 | 0.0 | 7.07 Comm | 0.24483 | 0.24483 | 0.24483 | 0.0 | 4.17 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.02 Other | | 0.5254 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421184 -455.82249 -455.82249 -392.13382 548.76272 13.799942 -1738.9641 -455.82249 0 1421200 -455.82776 -455.82776 -245.91317 -362.30054 90.077215 -465.51618 -455.82776 0 1421300 -455.82916 -455.82916 5.7461946 2.999548 30.330573 -16.091537 -455.82916 0 1421400 -455.82922 -455.82922 0.09966663 1.164005 1.1781932 -2.0431983 -455.82922 0 1421500 -455.82922 -455.82922 -0.04547281 2.4321319 -1.6024008 -0.9661496 -455.82922 0 1421558 -455.82922 -455.82922 -0.019503579 0.078305277 -0.09550109 -0.041314924 -455.82922 0 Loop time of 4.03221 on 1 procs for 374 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 = -455.822489907 -455.829220627 -455.829220627 Force two-norm initial, final = 1.56064 0.000125872 Force max component initial, final = 1.42427 7.81991e-05 Final line search alpha, max atom move = 1 7.81991e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0716 | 3.0716 | 3.0716 | 0.0 | 76.18 Neigh | 0.49528 | 0.49528 | 0.49528 | 0.0 | 12.28 Comm | 0.17793 | 0.17793 | 0.17793 | 0.0 | 4.41 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.02 Other | | 0.2864 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421558 -456.00385 -456.00385 -344.57639 538.61493 47.278611 -1619.6227 -456.00385 0 1421600 -456.01024 -456.01024 -76.511672 -71.256011 172.40884 -330.68785 -456.01024 0 1421700 -456.01086 -456.01086 55.761667 87.570786 45.306847 34.407368 -456.01086 0 1421800 -456.01088 -456.01088 2.0877801 2.6874869 0.89216033 2.6836932 -456.01088 0 1421900 -456.01088 -456.01088 0.81082312 0.42072563 1.0461184 0.9656253 -456.01088 0 1422000 -456.01088 -456.01088 -0.073895771 -0.15276562 -0.042486629 -0.026435061 -456.01088 0 1422017 -456.01088 -456.01088 0.024732703 0.015023945 0.035096885 0.02407728 -456.01088 0 Loop time of 4.76103 on 1 procs for 459 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.003845067 -456.010876441 -456.010876441 Force two-norm initial, final = 1.47347 6.75427e-05 Force max component initial, final = 1.3261 2.87294e-05 Final line search alpha, max atom move = 1 2.87294e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6525 | 3.6525 | 3.6525 | 0.0 | 76.72 Neigh | 0.55698 | 0.55698 | 0.55698 | 0.0 | 11.70 Comm | 0.2264 | 0.2264 | 0.2264 | 0.0 | 4.76 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.02 Other | | 0.324 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422017 -456.18433 -456.18433 -274.20998 566.88972 97.566562 -1487.0862 -456.18433 0 1422100 -456.19092 -456.19092 26.037889 186.50685 -31.133366 -77.259814 -456.19092 0 1422200 -456.1911 -456.1911 0.71417511 -0.0054219043 2.1096596 0.038287602 -456.1911 0 1422300 -456.1911 -456.1911 -2.9022478 -4.1007984 1.5354663 -6.1414112 -456.1911 0 1422400 -456.1911 -456.1911 0.0050326304 0.010544607 -0.00084511145 0.0053983952 -456.1911 0 1422500 -456.1911 -456.1911 0.00093853796 0.00092808224 -0.00067020899 0.0025577406 -456.1911 0 1422600 -456.1911 -456.1911 0.00010945418 0.00010032424 0.000141145 8.6893313e-05 -456.1911 0 1422637 -456.1911 -456.1911 -1.8058979e-07 -2.3600081e-06 3.7483686e-07 1.4434018e-06 -456.1911 0 Loop time of 6.37624 on 1 procs for 620 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 = -456.184325746 -456.19110023 -456.19110023 Force two-norm initial, final = 1.38357 4.42732e-09 Force max component initial, final = 1.21721 1.93076e-09 Final line search alpha, max atom move = 1 1.93076e-09 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.918 | 4.918 | 4.918 | 0.0 | 77.13 Neigh | 0.55409 | 0.55409 | 0.55409 | 0.0 | 8.69 Comm | 0.27714 | 0.27714 | 0.27714 | 0.0 | 4.35 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.02165 | 0.02165 | 0.02165 | 0.0 | 0.34 Other | | 0.6051 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25079 ave 25079 max 25079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25079 Ave neighs/atom = 216.198 Neighbor list builds = 113 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422637 -456.35274 -456.35274 -244.65806 466.08912 151.66524 -1351.7286 -456.35274 0 1422700 -456.35845 -456.35845 -14.526662 -52.719014 -21.356873 30.495902 -456.35845 0 1422800 -456.35867 -456.35867 -13.003221 -3.1011688 -38.071711 2.163218 -456.35867 0 1422900 -456.35868 -456.35868 -4.434593 -5.410884 -13.463164 5.5702691 -456.35868 0 1423000 -456.35868 -456.35868 3.3815889 4.3254281 2.5907288 3.2286098 -456.35868 0 1423100 -456.35868 -456.35868 -0.60009034 -0.6409501 -0.59725663 -0.56206428 -456.35868 0 1423200 -456.35868 -456.35868 -0.004222945 -0.0048510291 -0.0041286753 -0.0036891304 -456.35868 0 1423300 -456.35868 -456.35868 -5.0734411e-05 -6.4951301e-05 -2.5217435e-05 -6.2034498e-05 -456.35868 0 1423400 -456.35868 -456.35868 -9.563386e-08 -5.5244939e-08 -1.6075708e-07 -7.0899559e-08 -456.35868 0 1423478 -456.35868 -456.35868 -1.2683184e-08 -4.0254917e-08 6.2570112e-08 -6.0364748e-08 -456.35868 0 Loop time of 8.52208 on 1 procs for 841 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 = -456.352740782 -456.358682016 -456.358682016 Force two-norm initial, final = 1.25203 8.02439e-11 Force max component initial, final = 1.10614 5.11914e-11 Final line search alpha, max atom move = 1 5.11914e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6238 | 6.6238 | 6.6238 | 0.0 | 77.73 Neigh | 0.7387 | 0.7387 | 0.7387 | 0.0 | 8.67 Comm | 0.33502 | 0.33502 | 0.33502 | 0.0 | 3.93 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.00 Modify | 0.0016968 | 0.0016968 | 0.0016968 | 0.0 | 0.02 Other | | 0.8225 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 130 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423478 -456.49763 -456.49763 -256.46166 302.39146 120.08258 -1191.859 -456.49763 0 1423500 -456.50157 -456.50157 -4.4707603 40.866173 -7.1936495 -47.084804 -456.50157 0 1423600 -456.50223 -456.50223 28.403082 10.840439 54.287347 20.081458 -456.50223 0 1423700 -456.50223 -456.50223 -3.3533732 -3.9453834 -3.3300668 -2.7846692 -456.50223 0 1423800 -456.50223 -456.50223 0.079924367 0.82699581 0.83146729 -1.41869 -456.50223 0 1423900 -456.50223 -456.50223 0.017981894 0.054273371 0.036466822 -0.03679451 -456.50223 0 1424000 -456.50223 -456.50223 0.00076139087 -0.00071929495 0.00065917233 0.0023442952 -456.50223 0 1424061 -456.50223 -456.50223 -0.00061322551 -0.00069499864 -0.0040471287 0.0029024508 -456.50223 0 Loop time of 5.97773 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 = -456.497627531 -456.502233727 -456.502233727 Force two-norm initial, final = 1.07741 4.14421e-06 Force max component initial, final = 0.975094 3.31036e-06 Final line search alpha, max atom move = 1 3.31036e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7457 | 4.7457 | 4.7457 | 0.0 | 79.39 Neigh | 0.42997 | 0.42997 | 0.42997 | 0.0 | 7.19 Comm | 0.17698 | 0.17698 | 0.17698 | 0.0 | 2.96 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.02 Other | | 0.6237 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424061 -456.61032 -456.61032 -65.858014 338.09446 236.29141 -771.95991 -456.61032 0 1424100 -456.6124 -456.6124 -16.974082 -64.082654 -11.547926 24.708334 -456.6124 0 1424200 -456.61254 -456.61254 5.5324488 9.909731 2.6353215 4.052294 -456.61254 0 1424300 -456.61254 -456.61254 -1.2998518 -0.6589583 -2.2290231 -1.011574 -456.61254 0 1424400 -456.61254 -456.61254 0.0024257867 -0.16196365 -0.1210468 0.29028781 -456.61254 0 1424500 -456.61254 -456.61254 -0.0010456614 -0.034874348 0.051776739 -0.020039375 -456.61254 0 1424600 -456.61254 -456.61254 0.00076096539 0.00072517502 0.00067302838 0.00088469277 -456.61254 0 1424700 -456.61254 -456.61254 -3.1464942e-07 -3.3404537e-07 -2.9447013e-07 -3.1543274e-07 -456.61254 0 1424800 -456.61254 -456.61254 -1.7234211e-08 -1.8423762e-08 1.0598795e-08 -4.3877665e-08 -456.61254 0 1424814 -456.61254 -456.61254 -7.8431933e-09 -1.0249253e-08 -1.0278511e-08 -3.0018166e-09 -456.61254 0 Loop time of 7.32793 on 1 procs for 753 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.610323965 -456.612538643 -456.612538643 Force two-norm initial, final = 0.767543 1.51355e-11 Force max component initial, final = 0.631422 8.40662e-12 Final line search alpha, max atom move = 1 8.40662e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9147 | 5.9147 | 5.9147 | 0.0 | 80.71 Neigh | 0.36253 | 0.36253 | 0.36253 | 0.0 | 4.95 Comm | 0.37062 | 0.37062 | 0.37062 | 0.0 | 5.06 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.01 Modify | 0.0015657 | 0.0015657 | 0.0015657 | 0.0 | 0.02 Other | | 0.6782 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424814 -456.68098 -456.68098 -80.200204 -19.591813 355.336 -576.3448 -456.68098 0 1424900 -456.68192 -456.68192 -13.694491 1.01697 -22.131385 -19.969057 -456.68192 0 1425000 -456.68193 -456.68193 0.48863882 1.1829804 0.3893772 -0.10644115 -456.68193 0 1425100 -456.68193 -456.68193 -0.39181488 -0.55721113 -0.61897339 0.00073989432 -456.68193 0 1425200 -456.68193 -456.68193 0.10590727 0.19528951 -0.014744709 0.13717701 -456.68193 0 1425300 -456.68193 -456.68193 -0.00010650964 0.00010580342 0.00033629226 -0.00076162459 -456.68193 0 1425400 -456.68193 -456.68193 -1.070318e-06 -3.0913922e-07 -1.4068884e-06 -1.4949264e-06 -456.68193 0 1425500 -456.68193 -456.68193 -1.093154e-07 -3.4121208e-07 -2.4251604e-07 2.557819e-07 -456.68193 0 1425586 -456.68193 -456.68193 3.2862549e-09 -1.5964202e-08 1.9931004e-09 2.3829866e-08 -456.68193 0 Loop time of 7.46209 on 1 procs for 772 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 = -456.680981014 -456.681925581 -456.681925581 Force two-norm initial, final = 0.58105 2.4476e-11 Force max component initial, final = 0.471396 1.94928e-11 Final line search alpha, max atom move = 1 1.94928e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2325 | 6.2325 | 6.2325 | 0.0 | 83.52 Neigh | 0.24983 | 0.24983 | 0.24983 | 0.0 | 3.35 Comm | 0.2726 | 0.2726 | 0.2726 | 0.0 | 3.65 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.001545 | 0.001545 | 0.001545 | 0.0 | 0.02 Other | | 0.7053 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425586 -456.7047 -456.7047 14.767279 -226.75153 412.30385 -141.25048 -456.7047 0 1425600 -456.70484 -456.70484 6.6110699 -11.095524 -9.4013497 40.330083 -456.70484 0 1425700 -456.70487 -456.70487 -7.1647166 -0.099540498 -12.474593 -8.9200164 -456.70487 0 1425800 -456.70487 -456.70487 3.5726714 0.78511261 5.8788137 4.0540878 -456.70487 0 1425900 -456.70488 -456.70488 -0.05440686 -3.0471283 2.8846633 -0.00075557567 -456.70488 0 1426000 -456.70488 -456.70488 0.43116095 0.82123522 0.3974783 0.074769338 -456.70488 0 1426100 -456.70488 -456.70488 0.014587719 0.053724791 -0.1639385 0.15397687 -456.70488 0 1426200 -456.70488 -456.70488 0.0039571989 -0.027595177 0.03131712 0.0081496532 -456.70488 0 1426272 -456.70488 -456.70488 0.0012791533 0.0073329427 -0.00034708734 -0.0031483956 -456.70488 0 Loop time of 6.59694 on 1 procs for 686 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 = -456.704698204 -456.704875995 -456.704875995 Force two-norm initial, final = 0.407242 8.49025e-06 Force max component initial, final = 0.337208 5.99802e-06 Final line search alpha, max atom move = 1 5.99802e-06 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6274 | 5.6274 | 5.6274 | 0.0 | 85.30 Neigh | 0.21283 | 0.21283 | 0.21283 | 0.0 | 3.23 Comm | 0.12473 | 0.12473 | 0.12473 | 0.0 | 1.89 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.021789 | 0.021789 | 0.021789 | 0.0 | 0.33 Other | | 0.6099 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426272 -456.68432 -456.68432 -54.592543 -654.41347 382.32981 108.30603 -456.68432 0 1426300 -456.68449 -456.68449 3.3620723 3.8014311 2.5481416 3.7366442 -456.68449 0 1426400 -456.68449 -456.68449 0.42602479 0.56853028 1.0661211 -0.35657703 -456.68449 0 1426500 -456.68449 -456.68449 -0.143855 -0.28574547 -0.060530982 -0.085288537 -456.68449 0 1426600 -456.68449 -456.68449 0.2588783 0.2197523 0.2967437 0.26013889 -456.68449 0 1426700 -456.68449 -456.68449 -0.0025878876 -0.021415443 0.011078576 0.0025732042 -456.68449 0 1426756 -456.68449 -456.68449 -0.00023086916 -0.00036326811 -0.00038168465 5.2345294e-05 -456.68449 0 Loop time of 4.56894 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 = -456.684323451 -456.684489923 -456.684489923 Force two-norm initial, final = 0.628477 4.47344e-07 Force max component initial, final = 0.535225 3.121e-07 Final line search alpha, max atom move = 1 3.121e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8392 | 3.8392 | 3.8392 | 0.0 | 84.03 Neigh | 0.065481 | 0.065481 | 0.065481 | 0.0 | 1.43 Comm | 0.10756 | 0.10756 | 0.10756 | 0.0 | 2.35 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.021377 | 0.021377 | 0.021377 | 0.0 | 0.47 Other | | 0.5351 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426756 -456.62922 -456.62922 76.863385 -653.93798 351.82908 532.69905 -456.62922 0 1426800 -456.63002 -456.63002 11.443534 -40.018759 61.048219 13.301143 -456.63002 0 1426900 -456.63005 -456.63005 -4.5047995 -5.7916602 -4.2482589 -3.4744794 -456.63005 0 1427000 -456.63005 -456.63005 -0.82650306 2.1912075 -2.7834778 -1.8872389 -456.63005 0 1427100 -456.63005 -456.63005 0.040350992 -0.18310699 0.13314161 0.17101836 -456.63005 0 1427200 -456.63005 -456.63005 0.0021542041 0.014486204 0.01287996 -0.020903552 -456.63005 0 1427300 -456.63005 -456.63005 -0.0089707683 -0.018528252 0.040137932 -0.048521985 -456.63005 0 1427400 -456.63005 -456.63005 -0.00052211522 -0.00015218753 0.0030402773 -0.0044544354 -456.63005 0 1427500 -456.63005 -456.63005 0.00025102401 0.000542049 0.00075895765 -0.00054793461 -456.63005 0 1427563 -456.63005 -456.63005 1.1045951e-08 -1.1615498e-07 2.1795589e-07 -6.8663062e-08 -456.63005 0 Loop time of 7.87263 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 = -456.629221094 -456.630047508 -456.630047508 Force two-norm initial, final = 0.763047 2.12877e-10 Force max component initial, final = 0.53482 1.78233e-10 Final line search alpha, max atom move = 1 1.78233e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3831 | 6.3831 | 6.3831 | 0.0 | 81.08 Neigh | 0.26072 | 0.26072 | 0.26072 | 0.0 | 3.31 Comm | 0.31624 | 0.31624 | 0.31624 | 0.0 | 4.02 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0016217 | 0.0016217 | 0.0016217 | 0.0 | 0.02 Other | | 0.9106 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 64 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427563 -456.54904 -456.54904 160.44964 -742.6423 419.08341 804.90779 -456.54904 0 1427600 -456.55066 -456.55066 12.148206 -2.480126 5.0023623 33.922381 -456.55066 0 1427700 -456.55073 -456.55073 -1.6409072 1.8188485 -1.234836 -5.5067341 -456.55073 0 1427800 -456.55073 -456.55073 -0.44530546 0.49438814 -0.63120474 -1.1990998 -456.55073 0 1427900 -456.55073 -456.55073 0.02895161 0.052536708 -0.0011674283 0.03548555 -456.55073 0 1428000 -456.55073 -456.55073 0.00055193476 -8.4176603e-05 -9.7752194e-05 0.0018377331 -456.55073 0 1428041 -456.55073 -456.55073 -7.7650431e-05 0.00042498501 0.00012438694 -0.00078232324 -456.55073 0 Loop time of 4.70739 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 = -456.549039026 -456.550728756 -456.550728756 Force two-norm initial, final = 0.985314 7.52726e-07 Force max component initial, final = 0.658321 6.39775e-07 Final line search alpha, max atom move = 1 6.39775e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.769 | 3.769 | 3.769 | 0.0 | 80.07 Neigh | 0.15756 | 0.15756 | 0.15756 | 0.0 | 3.35 Comm | 0.19968 | 0.19968 | 0.19968 | 0.0 | 4.24 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.02 Other | | 0.5799 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428041 -456.63226 -456.63226 -169.26792 15.317708 265.94929 -789.07075 -456.63226 0 1428100 -456.63372 -456.63372 -31.803876 -56.898063 -50.032672 11.519107 -456.63372 0 1428200 -456.6338 -456.6338 -2.319343 -7.8346428 2.953945 -2.0773313 -456.6338 0 1428300 -456.6338 -456.6338 0.19016112 -2.1034993 1.0615022 1.6124804 -456.6338 0 1428400 -456.6338 -456.6338 -0.30436304 -0.35978815 -0.31164844 -0.24165253 -456.6338 0 1428500 -456.6338 -456.6338 -0.095033028 -0.0014070797 -0.12233885 -0.16135316 -456.6338 0 1428510 -456.6338 -456.6338 0.10525475 0.047258475 0.16524727 0.10325852 -456.6338 0 Loop time of 4.78587 on 1 procs for 469 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.632263541 -456.633802036 -456.633802036 Force two-norm initial, final = 0.714887 0.000169518 Force max component initial, final = 0.645431 0.000135137 Final line search alpha, max atom move = 1 0.000135137 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6208 | 3.6208 | 3.6208 | 0.0 | 75.66 Neigh | 0.36754 | 0.36754 | 0.36754 | 0.0 | 7.68 Comm | 0.22181 | 0.22181 | 0.22181 | 0.0 | 4.63 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.00 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.02 Other | | 0.5746 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 74 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428510 -456.54676 -456.54676 176.00614 -844.42773 520.55423 851.89191 -456.54676 0 1428600 -456.54864 -456.54864 1.340351 -0.19590347 0.40126494 3.8156916 -456.54864 0 1428700 -456.54864 -456.54864 0.3605222 -1.6829393 -1.6504691 4.414975 -456.54864 0 1428800 -456.54864 -456.54864 -0.68770143 -1.1291856 -0.087238065 -0.84668066 -456.54864 0 1428900 -456.54864 -456.54864 0.074405023 0.10855947 0.037024166 0.077631429 -456.54864 0 1429000 -456.54864 -456.54864 7.2408319e-05 0.00035819897 -0.0003314956 0.00019052158 -456.54864 0 1429010 -456.54864 -456.54864 4.5986744e-05 1.2306197e-05 9.3480393e-05 3.2173642e-05 -456.54864 0 Loop time of 4.97233 on 1 procs for 500 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 = -456.546761428 -456.548644634 -456.548644634 Force two-norm initial, final = 1.09535 1.59816e-07 Force max component initial, final = 0.696743 7.64469e-08 Final line search alpha, max atom move = 1 7.64469e-08 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0965 | 4.0965 | 4.0965 | 0.0 | 82.39 Neigh | 0.31038 | 0.31038 | 0.31038 | 0.0 | 6.24 Comm | 0.16894 | 0.16894 | 0.16894 | 0.0 | 3.40 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.02 Other | | 0.3952 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429010 -456.45312 -456.45312 197.17051 -813.43233 476.32587 928.618 -456.45312 0 1429100 -456.45524 -456.45524 -0.25206472 1.9140272 1.6507366 -4.320958 -456.45524 0 1429200 -456.45524 -456.45524 2.3501878 2.9145578 1.6195526 2.516453 -456.45524 0 1429300 -456.45524 -456.45524 0.47777247 -3.3042348 1.2703626 3.4671896 -456.45524 0 1429400 -456.45525 -456.45525 -0.51676991 0.34599404 -0.98033816 -0.91596561 -456.45525 0 1429500 -456.45525 -456.45525 -0.033055871 -0.022282842 0.018159331 -0.095044103 -456.45525 0 1429504 -456.45525 -456.45525 -0.022838884 -0.036000738 -0.0054147931 -0.02710112 -456.45525 0 Loop time of 4.90004 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 = -456.453117843 -456.455245348 -456.455245348 Force two-norm initial, final = 1.11202 5.8221e-05 Force max component initial, final = 0.759576 2.946e-05 Final line search alpha, max atom move = 1 2.946e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0638 | 4.0638 | 4.0638 | 0.0 | 82.93 Neigh | 0.28001 | 0.28001 | 0.28001 | 0.0 | 5.71 Comm | 0.12371 | 0.12371 | 0.12371 | 0.0 | 2.52 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.02 Other | | 0.4313 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429504 -456.3619 -456.3619 227.23508 -651.06214 414.99287 917.77452 -456.3619 0 1429600 -456.36388 -456.36388 -10.182682 19.455819 1.201409 -51.205276 -456.36388 0 1429700 -456.36389 -456.36389 -1.6162029 -2.8299622 -2.2880242 0.26937763 -456.36389 0 1429800 -456.36389 -456.36389 1.6585058 1.8508248 1.8606629 1.2640296 -456.36389 0 1429900 -456.36389 -456.36389 0.1597455 0.082041849 0.086693165 0.31050148 -456.36389 0 1430000 -456.36389 -456.36389 9.9392892e-05 0.0002053104 0.001747475 -0.0016546068 -456.36389 0 1430051 -456.36389 -456.36389 -0.00022589544 -0.00020069866 -0.0001602587 -0.00031672895 -456.36389 0 Loop time of 5.49954 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 = -456.361901302 -456.363888066 -456.363888066 Force two-norm initial, final = 1.01238 4.14022e-07 Force max component initial, final = 0.750796 2.59081e-07 Final line search alpha, max atom move = 1 2.59081e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2935 | 4.2935 | 4.2935 | 0.0 | 78.07 Neigh | 0.29667 | 0.29667 | 0.29667 | 0.0 | 5.39 Comm | 0.39623 | 0.39623 | 0.39623 | 0.0 | 7.20 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.021488 | 0.021488 | 0.021488 | 0.0 | 0.39 Other | | 0.4914 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430051 -456.28184 -456.28184 205.17769 -540.7246 340.77644 815.48124 -456.28184 0 1430100 -456.28331 -456.28331 -17.030902 -75.774129 20.463867 4.2175552 -456.28331 0 1430200 -456.28337 -456.28337 -0.7440904 -10.095856 -3.4467003 11.310285 -456.28337 0 1430300 -456.28337 -456.28337 1.7585925 3.2236042 0.93009675 1.1220767 -456.28337 0 1430400 -456.28337 -456.28337 -0.090915459 0.39856852 -0.66129659 -0.010018305 -456.28337 0 1430500 -456.28337 -456.28337 -0.2944023 -0.11910313 0.0073517321 -0.77145551 -456.28337 0 1430600 -456.28337 -456.28337 -0.098382321 -0.068723736 0.01586337 -0.2422866 -456.28337 0 1430700 -456.28337 -456.28337 -0.072533772 -0.07200399 0.095914466 -0.24151179 -456.28337 0 1430800 -456.28337 -456.28337 -0.0232313 -0.016315691 -0.0096746941 -0.043703516 -456.28337 0 1430900 -456.28337 -456.28337 -6.7007105e-06 9.8051252e-06 3.9958676e-05 -6.9865933e-05 -456.28337 0 1430906 -456.28337 -456.28337 -4.1129214e-05 -8.8595317e-05 2.747356e-06 -3.753968e-05 -456.28337 0 Loop time of 8.37953 on 1 procs for 855 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 = -456.281842001 -456.283373657 -456.283373657 Force two-norm initial, final = 0.875691 8.02953e-08 Force max component initial, final = 0.667206 7.25096e-08 Final line search alpha, max atom move = 1 7.25096e-08 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9678 | 6.9678 | 6.9678 | 0.0 | 83.15 Neigh | 0.28703 | 0.28703 | 0.28703 | 0.0 | 3.43 Comm | 0.38397 | 0.38397 | 0.38397 | 0.0 | 4.58 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0017743 | 0.0017743 | 0.0017743 | 0.0 | 0.02 Other | | 0.7386 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430906 -456.21742 -456.21742 110.79604 -520.48379 219.32211 633.5498 -456.21742 0 1431000 -456.21833 -456.21833 -5.846336 -28.39183 2.3372672 8.5155543 -456.21833 0 1431100 -456.21834 -456.21834 -1.7229527 -1.4443064 -2.467016 -1.2575358 -456.21834 0 1431200 -456.21834 -456.21834 -1.3575779 -0.88207044 -1.7861996 -1.4044637 -456.21834 0 1431300 -456.21834 -456.21834 0.48833357 2.0891376 -0.99052559 0.36638869 -456.21834 0 1431400 -456.21834 -456.21834 -0.018293253 -0.017728841 -0.016625781 -0.020525139 -456.21834 0 1431500 -456.21834 -456.21834 -0.00012897557 -0.00020027263 -0.00026227769 7.5623608e-05 -456.21834 0 1431600 -456.21834 -456.21834 -3.8896194e-05 -4.5707541e-05 -2.6667552e-05 -4.4313488e-05 -456.21834 0 1431692 -456.21834 -456.21834 -1.5719609e-09 4.0126658e-09 -1.2515362e-10 -8.603395e-09 -456.21834 0 Loop time of 7.61679 on 1 procs for 786 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 = -456.217419615 -456.218338693 -456.218338693 Force two-norm initial, final = 0.714668 1.09244e-11 Force max component initial, final = 0.51842 7.03936e-12 Final line search alpha, max atom move = 1 7.03936e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4315 | 6.4315 | 6.4315 | 0.0 | 84.44 Neigh | 0.17374 | 0.17374 | 0.17374 | 0.0 | 2.28 Comm | 0.30538 | 0.30538 | 0.30538 | 0.0 | 4.01 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.001596 | 0.001596 | 0.001596 | 0.0 | 0.02 Other | | 0.7043 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431692 -456.17356 -456.17356 -27.80405 -368.24789 121.64106 163.19468 -456.17356 0 1431700 -456.17379 -456.17379 53.250696 169.56759 -45.339859 35.52436 -456.17379 0 1431800 -456.17388 -456.17388 2.3275372 33.25921 -10.310233 -15.966365 -456.17388 0 1431900 -456.17389 -456.17389 -4.8273117 -2.9468771 -8.650361 -2.8846971 -456.17389 0 1432000 -456.17389 -456.17389 -1.0988465 0.26923759 -3.4960791 -0.069697949 -456.17389 0 1432100 -456.17389 -456.17389 -0.061697501 0.24136909 -0.099635238 -0.32682635 -456.17389 0 1432200 -456.17389 -456.17389 -0.011204503 -0.015984603 -0.0034227045 -0.014206201 -456.17389 0 1432300 -456.17389 -456.17389 -0.00060237718 0.0030363358 -0.002204796 -0.0026386713 -456.17389 0 1432400 -456.17389 -456.17389 4.4663653e-06 2.3677744e-05 2.4194923e-05 -3.4473571e-05 -456.17389 0 1432408 -456.17389 -456.17389 8.9531459e-06 2.7867742e-05 -1.0135372e-05 9.1270683e-06 -456.17389 0 Loop time of 6.96262 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 = -456.173556396 -456.173889943 -456.173889943 Force two-norm initial, final = 0.36022 2.78579e-08 Force max component initial, final = 0.301352 2.28077e-08 Final line search alpha, max atom move = 1 2.28077e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6513 | 5.6513 | 5.6513 | 0.0 | 81.17 Neigh | 0.19163 | 0.19163 | 0.19163 | 0.0 | 2.75 Comm | 0.29354 | 0.29354 | 0.29354 | 0.0 | 4.22 Output | 0.020828 | 0.020828 | 0.020828 | 0.0 | 0.30 Modify | 0.021808 | 0.021808 | 0.021808 | 0.0 | 0.31 Other | | 0.7835 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432408 -456.15212 -456.15212 50.813205 -125.40309 74.827065 203.01564 -456.15212 0 1432500 -456.15221 -456.15221 0.21273094 0.38583732 0.5282628 -0.27590731 -456.15221 0 1432600 -456.15221 -456.15221 0.30897462 0.37523357 0.61312613 -0.06143583 -456.15221 0 1432700 -456.15221 -456.15221 -0.0034330796 -0.0039430038 -0.0036931404 -0.0026630945 -456.15221 0 1432800 -456.15221 -456.15221 4.3603202e-07 6.7920051e-06 0.00062080276 -0.00062628667 -456.15221 0 1432801 -456.15221 -456.15221 8.6412978e-07 6.9402589e-06 -3.7828151e-05 3.3480281e-05 -456.15221 0 Loop time of 3.81804 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 = -456.152115602 -456.152211025 -456.152211025 Force two-norm initial, final = 0.21147 1.85326e-07 Force max component initial, final = 0.166134 3.6229e-08 Final line search alpha, max atom move = 1 3.6229e-08 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.251 | 3.251 | 3.251 | 0.0 | 85.15 Neigh | 0.091892 | 0.091892 | 0.091892 | 0.0 | 2.41 Comm | 0.14073 | 0.14073 | 0.14073 | 0.0 | 3.69 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.02 Other | | 0.3334 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432801 -456.1538 -456.1538 -91.958022 45.789545 -20.554737 -301.10887 -456.1538 0 1432900 -456.15388 -456.15388 1.4666775 -4.148398 3.8404486 4.7079819 -456.15388 0 1433000 -456.15389 -456.15389 -1.7853168 1.7021094 -7.0116597 -0.04640018 -456.15389 0 1433100 -456.15389 -456.15389 -0.99373934 0.36636171 -1.5306717 -1.8169081 -456.15389 0 1433200 -456.15389 -456.15389 0.24528693 0.28075415 0.20545037 0.24965628 -456.15389 0 1433300 -456.15389 -456.15389 0.017489897 0.02388337 0.012838372 0.015747949 -456.15389 0 1433400 -456.15389 -456.15389 0.0021504187 0.021024467 0.00084753886 -0.01542075 -456.15389 0 1433500 -456.15389 -456.15389 -0.00091855251 0.0031393755 -0.0017645155 -0.0041305176 -456.15389 0 1433600 -456.15389 -456.15389 1.5805206e-08 7.9118349e-08 1.228685e-07 -1.5457123e-07 -456.15389 0 1433655 -456.15389 -456.15389 7.1025233e-08 2.7670592e-07 4.0149611e-08 -1.0377983e-07 -456.15389 0 Loop time of 8.16958 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.153797248 -456.153891802 -456.153891802 Force two-norm initial, final = 0.251579 2.46107e-10 Force max component initial, final = 0.246415 2.26428e-10 Final line search alpha, max atom move = 1 2.26428e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9188 | 6.9188 | 6.9188 | 0.0 | 84.69 Neigh | 0.19638 | 0.19638 | 0.19638 | 0.0 | 2.40 Comm | 0.30449 | 0.30449 | 0.30449 | 0.0 | 3.73 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.022111 | 0.022111 | 0.022111 | 0.0 | 0.27 Other | | 0.7274 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 30 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433655 -456.18048 -456.18048 -177.71834 93.860046 -183.71947 -443.29558 -456.18048 0 1433700 -456.18084 -456.18084 -17.954105 -16.348899 -1.4864872 -36.026929 -456.18084 0 1433800 -456.18087 -456.18087 4.6354795 10.240634 -5.684828 9.3506324 -456.18087 0 1433900 -456.18088 -456.18088 0.60912655 1.5271599 1.3850787 -1.084859 -456.18088 0 1434000 -456.18088 -456.18088 -0.26505341 -0.5178571 -0.21370906 -0.063594072 -456.18088 0 1434100 -456.18088 -456.18088 -0.48401294 -0.38956536 -0.7124195 -0.35005396 -456.18088 0 1434143 -456.18088 -456.18088 0.12173209 0.15324759 0.081843363 0.13010532 -456.18088 0 Loop time of 4.87003 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 = -456.180480702 -456.180876834 -456.180876834 Force two-norm initial, final = 0.411578 0.000178135 Force max component initial, final = 0.362755 0.000125386 Final line search alpha, max atom move = 1 0.000125386 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2629 | 3.2629 | 3.2629 | 0.0 | 67.00 Neigh | 0.31873 | 0.31873 | 0.31873 | 0.0 | 6.54 Comm | 0.32329 | 0.32329 | 0.32329 | 0.0 | 6.64 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.02 Other | | 0.9639 | | | 19.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434143 -456.23153 -456.23153 -167.32446 349.9418 -202.57647 -649.33872 -456.23153 0 1434200 -456.23231 -456.23231 7.1346421 8.5603477 4.1919531 8.6516256 -456.23231 0 1434300 -456.23234 -456.23234 -3.8037354 -3.1982823 -3.087919 -5.125005 -456.23234 0 1434400 -456.23234 -456.23234 -0.12173459 -0.22315248 -0.054623371 -0.08742791 -456.23234 0 1434500 -456.23234 -456.23234 0.00028948311 -0.0033966196 0.005630183 -0.0013651141 -456.23234 0 1434600 -456.23234 -456.23234 0.00013075375 -8.2478101e-05 0.00019358254 0.00028115681 -456.23234 0 1434634 -456.23234 -456.23234 2.7725653e-06 -5.7939494e-06 -4.189767e-06 1.8301412e-05 -456.23234 0 Loop time of 4.91749 on 1 procs for 491 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 = -456.23153052 -456.232339324 -456.232339324 Force two-norm initial, final = 0.642793 3.79686e-08 Force max component initial, final = 0.531306 1.49755e-08 Final line search alpha, max atom move = 1 1.49755e-08 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9344 | 3.9344 | 3.9344 | 0.0 | 80.01 Neigh | 0.22749 | 0.22749 | 0.22749 | 0.0 | 4.63 Comm | 0.31969 | 0.31969 | 0.31969 | 0.0 | 6.50 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.02 Other | | 0.4348 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434634 -456.30185 -456.30185 -143.49097 554.32653 -289.39362 -695.40582 -456.30185 0 1434700 -456.30302 -456.30302 -16.843956 4.540805 -6.439268 -48.633406 -456.30302 0 1434800 -456.30304 -456.30304 -0.91066445 -1.5306108 0.17210218 -1.3734848 -456.30304 0 1434900 -456.30304 -456.30304 -0.17425229 0.38003691 -1.1246461 0.22185228 -456.30304 0 1435000 -456.30304 -456.30304 0.52553294 0.37080543 0.62129277 0.5845006 -456.30304 0 1435100 -456.30304 -456.30304 -0.10470909 -0.50716821 -0.05026542 0.24330637 -456.30304 0 1435200 -456.30304 -456.30304 -0.081852378 0.12889954 -0.020108579 -0.3543481 -456.30304 0 1435300 -456.30304 -456.30304 0.13882885 0.08556913 0.14212181 0.1887956 -456.30304 0 1435400 -456.30304 -456.30304 -0.0002562609 8.0709954e-05 0.0031902528 -0.0040397455 -456.30304 0 1435500 -456.30304 -456.30304 -5.9569491e-07 -2.3910169e-05 0.00018942613 -0.00016730304 -456.30304 0 1435600 -456.30304 -456.30304 8.2972376e-07 2.7743502e-06 -5.8068509e-07 2.9550621e-07 -456.30304 0 1435700 -456.30304 -456.30304 -5.4926484e-11 -1.4796122e-09 3.6358365e-09 -2.3210038e-09 -456.30304 0 1435781 -456.30304 -456.30304 8.9052677e-10 7.7591869e-10 1.8489087e-09 4.6752903e-11 -456.30304 0 Loop time of 11.1262 on 1 procs for 1147 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.301850607 -456.303040642 -456.303040642 Force two-norm initial, final = 0.788621 2.74859e-12 Force max component initial, final = 0.568939 1.51269e-12 Final line search alpha, max atom move = 1 1.51269e-12 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.747 | 9.747 | 9.747 | 0.0 | 87.60 Neigh | 0.29962 | 0.29962 | 0.29962 | 0.0 | 2.69 Comm | 0.46043 | 0.46043 | 0.46043 | 0.0 | 4.14 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.00 Modify | 0.02281 | 0.02281 | 0.02281 | 0.0 | 0.21 Other | | 0.5959 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 55 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435781 -456.38594 -456.38594 -170.3869 584.16538 -328.84973 -766.47636 -456.38594 0 1435800 -456.38732 -456.38732 -69.353791 -174.72686 4.1822323 -37.516745 -456.38732 0 1435900 -456.38768 -456.38768 12.102309 22.798417 18.871972 -5.3634616 -456.38768 0 1436000 -456.38769 -456.38769 0.29153565 2.3343038 1.3027585 -2.7624554 -456.38769 0 1436100 -456.38769 -456.38769 0.54876281 0.82679542 0.32261215 0.49688087 -456.38769 0 1436200 -456.38769 -456.38769 -1.1892742 -1.1257516 -2.4433318 0.0012607694 -456.38769 0 1436300 -456.38769 -456.38769 -0.50996782 -0.40582244 -0.53978557 -0.58429544 -456.38769 0 1436400 -456.38769 -456.38769 -0.476224 -0.51536947 -0.4206625 -0.49264003 -456.38769 0 1436500 -456.38769 -456.38769 -0.020831136 -0.087613338 0.017502603 0.0076173277 -456.38769 0 1436600 -456.38769 -456.38769 -0.0037331649 -0.0065963312 0.0045607139 -0.0091638774 -456.38769 0 1436603 -456.38769 -456.38769 0.0068067699 0.008356983 0.0015982435 0.010465083 -456.38769 0 Loop time of 8.16555 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 = -456.385943073 -456.387690239 -456.387690239 Force two-norm initial, final = 0.863488 1.1296e-05 Force max component initial, final = 0.627025 8.56195e-06 Final line search alpha, max atom move = 1 8.56195e-06 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.882 | 6.882 | 6.882 | 0.0 | 84.28 Neigh | 0.33502 | 0.33502 | 0.33502 | 0.0 | 4.10 Comm | 0.26046 | 0.26046 | 0.26046 | 0.0 | 3.19 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.00 Modify | 0.0016549 | 0.0016549 | 0.0016549 | 0.0 | 0.02 Other | | 0.686 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436603 -456.47926 -456.47926 -125.78036 839.58014 -397.94548 -818.97573 -456.47926 0 1436700 -456.48115 -456.48115 3.1557769 4.1912589 3.4783568 1.7977149 -456.48115 0 1436800 -456.48116 -456.48116 0.34684634 0.31299181 0.43314753 0.29439969 -456.48116 0 1436900 -456.48116 -456.48116 0.23025202 -0.57268988 -0.58974866 1.8531946 -456.48116 0 1436968 -456.48116 -456.48116 -0.03329452 -0.0029748315 -0.10876378 0.011855054 -456.48116 0 Loop time of 3.79278 on 1 procs for 365 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 = -456.479256682 -456.48115862 -456.48115862 Force two-norm initial, final = 1.04148 0.000125094 Force max component initial, final = 0.686715 8.8969e-05 Final line search alpha, max atom move = 1 8.8969e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0566 | 3.0566 | 3.0566 | 0.0 | 80.59 Neigh | 0.20952 | 0.20952 | 0.20952 | 0.0 | 5.52 Comm | 0.18305 | 0.18305 | 0.18305 | 0.0 | 4.83 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.02 Other | | 0.3427 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436968 -456.57226 -456.57226 -346.4295 713.65678 -529.61449 -1223.3308 -456.57226 0 1437000 -456.57465 -456.57465 92.374672 -9.4134876 98.223003 188.3145 -456.57465 0 1437100 -456.57499 -456.57499 -26.684227 -43.888566 -16.843593 -19.320522 -456.57499 0 1437200 -456.575 -456.575 -0.86157529 -0.75556576 0.065044761 -1.8942049 -456.575 0 1437300 -456.575 -456.575 -0.26011569 -0.43876885 -1.0945931 0.75301486 -456.575 0 1437400 -456.575 -456.575 -1.7907081 -2.6025693 -1.964691 -0.80486391 -456.575 0 1437500 -456.575 -456.575 -0.15560666 -0.26909237 -0.4750935 0.27736588 -456.575 0 1437600 -456.575 -456.575 -0.217258 0.15166802 -0.22382467 -0.57961735 -456.575 0 1437700 -456.575 -456.575 -0.035000383 -0.055468906 -0.082656976 0.033124732 -456.575 0 1437800 -456.575 -456.575 8.0503176e-05 -0.00014351941 -0.00054149101 0.00092651995 -456.575 0 1437900 -456.575 -456.575 1.0825329e-05 1.2845421e-05 8.8783015e-06 1.0752264e-05 -456.575 0 1437971 -456.575 -456.575 1.1633743e-08 -9.8634272e-09 -2.2210718e-08 6.6975375e-08 -456.575 0 Loop time of 10.0934 on 1 procs for 1003 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.572258599 -456.575000518 -456.575000518 Force two-norm initial, final = 1.26302 1.01344e-10 Force max component initial, final = 1.00051 5.47827e-11 Final line search alpha, max atom move = 1 5.47827e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1293 | 8.1293 | 8.1293 | 0.0 | 80.54 Neigh | 0.50152 | 0.50152 | 0.50152 | 0.0 | 4.97 Comm | 0.36723 | 0.36723 | 0.36723 | 0.0 | 3.64 Output | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.00 Modify | 0.0020223 | 0.0020223 | 0.0020223 | 0.0 | 0.02 Other | | 1.093 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437971 -456.65458 -456.65458 -226.03376 724.07931 -552.23574 -849.94487 -456.65458 0 1438000 -456.65622 -456.65622 11.815269 6.9837473 15.381666 13.080393 -456.65622 0 1438100 -456.65637 -456.65637 -3.3152028 3.3327204 -14.76693 1.4886012 -456.65637 0 1438200 -456.65637 -456.65637 0.073174908 2.3402837 -0.38410037 -1.7366586 -456.65637 0 1438300 -456.65637 -456.65637 -0.68567667 -0.43275019 -1.3223534 -0.3019264 -456.65637 0 1438400 -456.65637 -456.65637 0.018907189 0.0079466323 0.0080909812 0.040683955 -456.65637 0 1438452 -456.65637 -456.65637 0.0032846794 -0.0026566783 -0.0023405386 0.014851255 -456.65637 0 Loop time of 4.93145 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 = -456.65458015 -456.656372837 -456.656372837 Force two-norm initial, final = 1.04177 2.29428e-05 Force max component initial, final = 0.694989 1.21448e-05 Final line search alpha, max atom move = 1 1.21448e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.005 | 4.005 | 4.005 | 0.0 | 81.21 Neigh | 0.38266 | 0.38266 | 0.38266 | 0.0 | 7.76 Comm | 0.20582 | 0.20582 | 0.20582 | 0.0 | 4.17 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.02 Other | | 0.3368 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438452 -456.71206 -456.71206 -111.63064 741.87711 -532.58647 -544.18255 -456.71206 0 1438500 -456.71293 -456.71293 28.374964 19.154909 26.925964 39.044018 -456.71293 0 1438600 -456.71296 -456.71296 0.10878541 -3.1363557 -7.1485185 10.61123 -456.71296 0 1438700 -456.71296 -456.71296 0.34660917 1.0434847 2.4206667 -2.4243239 -456.71296 0 1438800 -456.71296 -456.71296 0.034807912 0.34326225 0.84800487 -1.0868434 -456.71296 0 1438900 -456.71296 -456.71296 0.041979522 0.093813335 0.063964608 -0.031839378 -456.71296 0 1439000 -456.71296 -456.71296 0.0023613158 0.0064280208 0.0041748498 -0.0035189233 -456.71296 0 1439100 -456.71296 -456.71296 0.00055808153 0.0012243239 0.00085910123 -0.00040918051 -456.71296 0 1439200 -456.71296 -456.71296 2.8784456e-05 2.5091907e-05 2.9240697e-05 3.2020764e-05 -456.71296 0 1439300 -456.71296 -456.71296 3.7434986e-08 3.7732145e-08 5.8013874e-09 6.8771427e-08 -456.71296 0 1439316 -456.71296 -456.71296 3.4294354e-09 -1.1508205e-09 1.3985745e-08 -2.5466183e-09 -456.71296 0 Loop time of 8.92379 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.712060678 -456.712963455 -456.712963455 Force two-norm initial, final = 0.882455 1.61467e-11 Force max component initial, final = 0.606541 1.14363e-11 Final line search alpha, max atom move = 1 1.14363e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2696 | 7.2696 | 7.2696 | 0.0 | 81.46 Neigh | 0.62385 | 0.62385 | 0.62385 | 0.0 | 6.99 Comm | 0.30818 | 0.30818 | 0.30818 | 0.0 | 3.45 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.0017357 | 0.0017357 | 0.0017357 | 0.0 | 0.02 Other | | 0.72 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 136 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439316 -456.73585 -456.73585 80.471049 742.93228 -381.97692 -119.54221 -456.73585 0 1439400 -456.73609 -456.73609 3.7487406 11.931125 2.8650477 -3.5499512 -456.73609 0 1439500 -456.73609 -456.73609 1.0030431 -0.43533756 3.2378558 0.20661107 -456.73609 0 1439600 -456.73609 -456.73609 1.6960988 1.7049029 1.6130476 1.7703457 -456.73609 0 1439700 -456.73609 -456.73609 -0.68039761 -0.7680249 -0.8525719 -0.42059603 -456.73609 0 1439800 -456.73609 -456.73609 -0.10007476 0.19983249 -0.21896915 -0.28108761 -456.73609 0 1439900 -456.73609 -456.73609 -0.001072288 -0.00088671724 -0.00092283636 -0.0014073105 -456.73609 0 1440000 -456.73609 -456.73609 -5.1585939e-06 1.8483358e-05 4.3883554e-06 -3.8347495e-05 -456.73609 0 1440100 -456.73609 -456.73609 -1.6177796e-08 -3.27963e-08 2.8483615e-08 -4.4220704e-08 -456.73609 0 1440189 -456.73609 -456.73609 -7.7630898e-10 3.3110136e-09 -7.0231633e-09 1.3832228e-09 -456.73609 0 Loop time of 8.49555 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.73585291 -456.736092547 -456.736092547 Force two-norm initial, final = 0.692632 9.94856e-12 Force max component initial, final = 0.607363 5.74296e-12 Final line search alpha, max atom move = 1 5.74296e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1894 | 7.1894 | 7.1894 | 0.0 | 84.63 Neigh | 0.24719 | 0.24719 | 0.24719 | 0.0 | 2.91 Comm | 0.19977 | 0.19977 | 0.19977 | 0.0 | 2.35 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0017896 | 0.0017896 | 0.0017896 | 0.0 | 0.02 Other | | 0.8571 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 37 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440189 -456.71688 -456.71688 -24.525777 370.20285 -556.3674 112.58722 -456.71688 0 1440200 -456.717 -456.717 -38.294534 4.5879401 -59.115623 -60.355919 -456.717 0 1440300 -456.71704 -456.71704 -5.1689038 -2.7848686 -0.73673396 -11.985109 -456.71704 0 1440400 -456.71704 -456.71704 -0.80217851 -2.4014744 -0.30717712 0.302116 -456.71704 0 1440500 -456.71704 -456.71704 0.092312025 -0.7573428 1.3218209 -0.28754206 -456.71704 0 1440600 -456.71704 -456.71704 0.00087296866 -0.054520088 -0.043913953 0.10105295 -456.71704 0 1440700 -456.71704 -456.71704 0.0024133814 0.010842292 0.050546369 -0.054148517 -456.71704 0 1440800 -456.71704 -456.71704 -0.046278594 -0.03099105 0.019470538 -0.12731527 -456.71704 0 1440900 -456.71704 -456.71704 -0.076281608 -0.064178813 -0.07945967 -0.08520634 -456.71704 0 1441000 -456.71704 -456.71704 -1.6668913e-05 -5.4690883e-05 -6.4836077e-05 6.9520222e-05 -456.71704 0 1441100 -456.71704 -456.71704 4.4404327e-08 4.0959289e-07 2.5749044e-07 -5.3387035e-07 -456.71704 0 1441169 -456.71704 -456.71704 -4.6485671e-08 -1.788633e-08 -1.7500009e-08 -1.0407068e-07 -456.71704 0 Loop time of 9.40358 on 1 procs for 980 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.716875434 -456.717042352 -456.717042352 Force two-norm initial, final = 0.556801 8.90859e-11 Force max component initial, final = 0.454862 8.50812e-11 Final line search alpha, max atom move = 1 8.50812e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2433 | 8.2433 | 8.2433 | 0.0 | 87.66 Neigh | 0.099923 | 0.099923 | 0.099923 | 0.0 | 1.06 Comm | 0.29356 | 0.29356 | 0.29356 | 0.0 | 3.12 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.022388 | 0.022388 | 0.022388 | 0.0 | 0.24 Other | | 0.7439 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441169 -456.65115 -456.65115 69.376918 152.95993 -503.65424 558.82507 -456.65115 0 1441200 -456.65204 -456.65204 18.715004 54.070556 19.750193 -17.675736 -456.65204 0 1441300 -456.65211 -456.65211 -20.189402 -12.396241 -24.307714 -23.864251 -456.65211 0 1441400 -456.65211 -456.65211 -2.1798867 -4.635475 -1.5748624 -0.32932285 -456.65211 0 1441500 -456.65211 -456.65211 0.52649358 1.1271559 0.66159454 -0.2092697 -456.65211 0 1441600 -456.65211 -456.65211 0.27252697 0.30833422 -0.063279194 0.57252589 -456.65211 0 1441700 -456.65211 -456.65211 -0.028613353 -0.055233685 0.029749816 -0.06035619 -456.65211 0 1441800 -456.65211 -456.65211 -0.0088511754 -0.0095548265 0.042410169 -0.059408869 -456.65211 0 1441900 -456.65211 -456.65211 0.00019334547 0.0027902547 -0.0022202208 1.0002505e-05 -456.65211 0 1441970 -456.65211 -456.65211 3.5912877e-05 -3.8221087e-06 4.8145207e-05 6.3415534e-05 -456.65211 0 Loop time of 7.9164 on 1 procs for 801 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 = -456.651149572 -456.65211113 -456.65211113 Force two-norm initial, final = 0.652244 1.75168e-07 Force max component initial, final = 0.456881 5.1841e-08 Final line search alpha, max atom move = 1 5.1841e-08 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6012 | 6.6012 | 6.6012 | 0.0 | 83.39 Neigh | 0.36745 | 0.36745 | 0.36745 | 0.0 | 4.64 Comm | 0.23886 | 0.23886 | 0.23886 | 0.0 | 3.02 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.0016265 | 0.0016265 | 0.0016265 | 0.0 | 0.02 Other | | 0.7069 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441970 -456.53978 -456.53978 164.39531 -137.19732 -436.02141 1066.4046 -456.53978 0 1442000 -456.5425 -456.5425 -50.982793 -60.44475 -11.407832 -81.095797 -456.5425 0 1442100 -456.54286 -456.54286 36.755875 80.539231 11.860322 17.86807 -456.54286 0 1442200 -456.54288 -456.54288 -1.5532448 2.7189487 -6.2975827 -1.0811004 -456.54288 0 1442300 -456.54288 -456.54288 -4.8950009 -3.0670133 -2.5577727 -9.0602168 -456.54288 0 1442400 -456.54288 -456.54288 -0.014728645 0.058108729 -0.021230882 -0.081063782 -456.54288 0 1442500 -456.54288 -456.54288 -0.0035390557 0.0094152237 -0.0059202823 -0.014112109 -456.54288 0 1442557 -456.54288 -456.54288 0.0011549894 -0.0023311791 0.0014774815 0.0043186657 -456.54288 0 Loop time of 6.02463 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 = -456.539778446 -456.542881144 -456.542881144 Force two-norm initial, final = 0.99433 7.19833e-06 Force max component initial, final = 0.871902 3.53026e-06 Final line search alpha, max atom move = 1 3.53026e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7468 | 4.7468 | 4.7468 | 0.0 | 78.79 Neigh | 0.38146 | 0.38146 | 0.38146 | 0.0 | 6.33 Comm | 0.34717 | 0.34717 | 0.34717 | 0.0 | 5.76 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.021648 | 0.021648 | 0.021648 | 0.0 | 0.36 Other | | 0.5273 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442557 -456.39198 -456.39198 307.60023 -224.54493 -321.55502 1468.9006 -456.39198 0 1442600 -456.39677 -456.39677 82.94624 107.10504 69.310587 72.423092 -456.39677 0 1442700 -456.39695 -456.39695 5.5601806 4.1543489 6.2543844 6.2718084 -456.39695 0 1442800 -456.39696 -456.39696 -0.84525694 -0.5462106 0.56421335 -2.5537736 -456.39696 0 1442900 -456.39696 -456.39696 0.077937809 -0.14251762 -0.13158645 0.50791749 -456.39696 0 1443000 -456.39696 -456.39696 -0.1239694 -0.062241795 -0.017850766 -0.29181565 -456.39696 0 1443100 -456.39696 -456.39696 -0.066372692 0.0020368736 0.051790394 -0.25294534 -456.39696 0 1443200 -456.39696 -456.39696 0.0016105714 0.00175571 0.00028881671 0.0027871875 -456.39696 0 1443300 -456.39696 -456.39696 3.4891518e-07 1.1229596e-06 -2.5922232e-06 2.5160092e-06 -456.39696 0 1443400 -456.39696 -456.39696 1.1654906e-07 2.3386289e-07 3.5792968e-07 -2.4214538e-07 -456.39696 0 1443500 -456.39696 -456.39696 8.2668951e-12 5.321411e-09 -5.5781848e-10 -4.7387918e-09 -456.39696 0 1443502 -456.39696 -456.39696 -2.992344e-09 -5.4488834e-09 -2.0887099e-09 -1.4394387e-09 -456.39696 0 Loop time of 9.36008 on 1 procs for 945 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 = -456.391976208 -456.396955808 -456.396955808 Force two-norm initial, final = 1.30823 5.48438e-12 Force max component initial, final = 1.20117 4.45716e-12 Final line search alpha, max atom move = 1 4.45716e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8023 | 7.8023 | 7.8023 | 0.0 | 83.36 Neigh | 0.46995 | 0.46995 | 0.46995 | 0.0 | 5.02 Comm | 0.36984 | 0.36984 | 0.36984 | 0.0 | 3.95 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.00 Modify | 0.0019119 | 0.0019119 | 0.0019119 | 0.0 | 0.02 Other | | 0.7157 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443502 -456.21771 -456.21771 589.34467 -240.54406 -168.31981 2176.8979 -456.21771 0 1443600 -456.22613 -456.22613 -10.509489 46.471185 -64.490098 -13.509554 -456.22613 0 1443700 -456.22618 -456.22618 3.4084613 4.3063471 0.22486352 5.6941733 -456.22618 0 1443800 -456.22619 -456.22619 -4.1937713 -5.8736774 -3.5528236 -3.1548129 -456.22619 0 1443900 -456.22619 -456.22619 0.79089682 0.12448704 1.4221544 0.82604903 -456.22619 0 1444000 -456.22619 -456.22619 0.0079974681 0.074018424 -0.041151879 -0.0088741404 -456.22619 0 1444100 -456.22619 -456.22619 0.0069611707 0.015629832 0.0039689842 0.0012846964 -456.22619 0 1444123 -456.22619 -456.22619 -0.00094839225 -0.00073713353 -0.0005857079 -0.0015223353 -456.22619 0 Loop time of 6.42681 on 1 procs for 621 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 = -456.217710355 -456.226186182 -456.226186182 Force two-norm initial, final = 1.86605 2.08379e-06 Force max component initial, final = 1.78046 1.24487e-06 Final line search alpha, max atom move = 1 1.24487e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3542 | 5.3542 | 5.3542 | 0.0 | 83.31 Neigh | 0.50284 | 0.50284 | 0.50284 | 0.0 | 7.82 Comm | 0.1748 | 0.1748 | 0.1748 | 0.0 | 2.72 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.001265 | 0.001265 | 0.001265 | 0.0 | 0.02 Other | | 0.3934 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25120 ave 25120 max 25120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25120 Ave neighs/atom = 216.552 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444123 -456.03375 -456.03375 524.17864 -405.8414 -104.24928 2082.6266 -456.03375 0 1444200 -456.0424 -456.0424 33.289793 -60.441055 62.252157 98.058278 -456.0424 0 1444300 -456.04255 -456.04255 -1.2504186 -3.2338613 -4.9057538 4.3883594 -456.04255 0 1444400 -456.04256 -456.04256 1.36051 -0.24722549 3.9900377 0.33871776 -456.04256 0 1444500 -456.04256 -456.04256 0.087840831 -0.0010178737 -0.22909725 0.49363761 -456.04256 0 1444519 -456.04256 -456.04256 -0.0011797723 0.0090974256 -0.0062913437 -0.0063453987 -456.04256 0 Loop time of 4.35159 on 1 procs for 396 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 = -456.03375234 -456.042557402 -456.042557402 Force two-norm initial, final = 1.81909 2.72347e-05 Force max component initial, final = 1.70395 7.44725e-06 Final line search alpha, max atom move = 1 7.44725e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1924 | 3.1924 | 3.1924 | 0.0 | 73.36 Neigh | 0.62375 | 0.62375 | 0.62375 | 0.0 | 14.33 Comm | 0.14684 | 0.14684 | 0.14684 | 0.0 | 3.37 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.02 Other | | 0.3876 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 107 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444519 -455.84759 -455.84759 406.74921 -636.8822 -127.04958 1984.1794 -455.84759 0 1444600 -455.85614 -455.85614 -60.571119 -76.983912 -24.819353 -79.910091 -455.85614 0 1444700 -455.85628 -455.85628 -3.3790445 -4.0710006 -3.4608575 -2.6052753 -455.85628 0 1444800 -455.85629 -455.85629 -5.7244591 -4.5086776 -0.75555567 -11.909144 -455.85629 0 1444900 -455.85629 -455.85629 -0.58911233 -0.074663258 -0.54424783 -1.1484259 -455.85629 0 1445000 -455.85629 -455.85629 0.088203291 0.052830274 0.18014409 0.031635507 -455.85629 0 1445100 -455.85629 -455.85629 0.0040043086 0.0027106344 -0.033488401 0.042790693 -455.85629 0 1445200 -455.85629 -455.85629 -0.0014494343 -0.0035967972 -0.0017652727 0.0010137669 -455.85629 0 1445300 -455.85629 -455.85629 -2.1919955e-07 -9.948485e-07 -2.0526096e-06 2.3898594e-06 -455.85629 0 1445400 -455.85629 -455.85629 -1.0270706e-08 -5.6612678e-09 6.6396809e-09 -3.179053e-08 -455.85629 0 1445417 -455.85629 -455.85629 -6.9804188e-09 -2.0586871e-08 1.5062879e-08 -1.5417265e-08 -455.85629 0 Loop time of 8.84594 on 1 procs for 898 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.84758678 -455.856287739 -455.856287739 Force two-norm initial, final = 1.7909 2.60883e-11 Force max component initial, final = 1.62394 1.6859e-11 Final line search alpha, max atom move = 1 1.6859e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6247 | 7.6247 | 7.6247 | 0.0 | 86.19 Neigh | 0.29524 | 0.29524 | 0.29524 | 0.0 | 3.34 Comm | 0.28864 | 0.28864 | 0.28864 | 0.0 | 3.26 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.0018535 | 0.0018535 | 0.0018535 | 0.0 | 0.02 Other | | 0.6351 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445417 -455.66839 -455.66839 459.99156 -584.25538 0.35494512 1963.8751 -455.66839 0 1445500 -455.67709 -455.67709 -8.3443031 60.862724 -70.42474 -15.470893 -455.67709 0 1445600 -455.67715 -455.67715 -5.6064003 -8.1865017 -3.6954426 -4.9372565 -455.67715 0 1445700 -455.67715 -455.67715 -2.9558954 -5.6852062 -0.62407872 -2.5584013 -455.67715 0 1445800 -455.67715 -455.67715 0.73226669 0.13095707 -1.7300958 3.7959388 -455.67715 0 1445900 -455.67715 -455.67715 0.90822446 2.5168126 0.59074096 -0.3828802 -455.67715 0 1446000 -455.67715 -455.67715 -0.0021624784 0.4920099 -0.0079885599 -0.49050877 -455.67715 0 1446100 -455.67715 -455.67715 0.25358255 0.17363369 0.6194811 -0.032367149 -455.67715 0 1446200 -455.67715 -455.67715 -0.00130535 -0.012306965 0.010659138 -0.0022682234 -455.67715 0 1446300 -455.67715 -455.67715 -0.00069224203 -0.0019287118 -0.0032998988 0.0031518846 -455.67715 0 1446400 -455.67715 -455.67715 -8.9631648e-07 -4.3925665e-06 1.6224705e-06 8.1146641e-08 -455.67715 0 1446500 -455.67715 -455.67715 -2.7797847e-08 8.4791687e-08 -6.630457e-08 -1.0188066e-07 -455.67715 0 1446600 -455.67715 -455.67715 -4.1793934e-08 -5.5354456e-08 3.3318357e-09 -7.3359183e-08 -455.67715 0 1446679 -455.67715 -455.67715 -1.6139407e-09 6.1731917e-09 -1.8947061e-09 -9.1203077e-09 -455.67715 0 Loop time of 12.2338 on 1 procs for 1262 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.668385828 -455.677152434 -455.677152434 Force two-norm initial, final = 1.75743 1.06889e-11 Force max component initial, final = 1.60784 7.4661e-12 Final line search alpha, max atom move = 1 7.4661e-12 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.066 | 10.066 | 10.066 | 0.0 | 82.28 Neigh | 0.3362 | 0.3362 | 0.3362 | 0.0 | 2.75 Comm | 0.40675 | 0.40675 | 0.40675 | 0.0 | 3.32 Output | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.00 Modify | 0.0025589 | 0.0025589 | 0.0025589 | 0.0 | 0.02 Other | | 1.422 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446679 -455.50579 -455.50579 396.80609 -573.73607 -53.103646 1817.258 -455.50579 0 1446700 -455.51159 -455.51159 6.7497554 132.23584 -333.36844 221.38186 -455.51159 0 1446800 -455.51243 -455.51243 -12.527016 7.0425559 -19.130776 -25.492828 -455.51243 0 1446900 -455.51244 -455.51244 -1.6309421 -2.9795055 0.79406725 -2.7073881 -455.51244 0 1447000 -455.51244 -455.51244 0.85464078 -0.8747939 1.0910197 2.3476965 -455.51244 0 1447100 -455.51244 -455.51244 0.0024222581 -0.0033488089 0.012793179 -0.0021775956 -455.51244 0 1447126 -455.51244 -455.51244 0.0064319897 0.0090364252 -0.0021517244 0.012411268 -455.51244 0 Loop time of 4.79773 on 1 procs for 447 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 = -455.505793974 -455.512437079 -455.512437079 Force two-norm initial, final = 1.63328 1.81641e-05 Force max component initial, final = 1.4884 1.0164e-05 Final line search alpha, max atom move = 1 1.0164e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6857 | 3.6857 | 3.6857 | 0.0 | 76.82 Neigh | 0.50033 | 0.50033 | 0.50033 | 0.0 | 10.43 Comm | 0.19477 | 0.19477 | 0.19477 | 0.0 | 4.06 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.02 Other | | 0.4158 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447126 -455.36249 -455.36249 385.1683 -493.94956 18.395053 1631.0594 -455.36249 0 1447200 -455.36771 -455.36771 24.395863 34.52983 20.577114 18.080646 -455.36771 0 1447300 -455.36774 -455.36774 0.55583627 -1.448731 0.13550046 2.9807394 -455.36774 0 1447400 -455.36775 -455.36775 -1.1776824 -0.50171511 -0.80333469 -2.2279973 -455.36775 0 1447500 -455.36775 -455.36775 0.18017156 1.0277581 -1.3671524 0.87990903 -455.36775 0 1447595 -455.36775 -455.36775 0.0021063279 -0.0034069663 0.014771853 -0.0050459032 -455.36775 0 Loop time of 4.73192 on 1 procs for 469 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.362490506 -455.367745373 -455.367745373 Force two-norm initial, final = 1.45971 1.373e-05 Force max component initial, final = 1.33626 1.21044e-05 Final line search alpha, max atom move = 1 1.21044e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8349 | 3.8349 | 3.8349 | 0.0 | 81.04 Neigh | 0.30075 | 0.30075 | 0.30075 | 0.0 | 6.36 Comm | 0.21276 | 0.21276 | 0.21276 | 0.0 | 4.50 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.02 Other | | 0.3823 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24972 ave 24972 max 24972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24972 Ave neighs/atom = 215.276 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447595 -455.24334 -455.24334 300.57416 -493.77767 27.010594 1368.4896 -455.24334 0 1447600 -455.24581 -455.24581 -60.50892 -134.95312 -31.540097 -15.033544 -455.24581 0 1447700 -455.24698 -455.24698 -14.096435 -45.976089 -16.409325 20.096109 -455.24698 0 1447800 -455.247 -455.247 -4.8401763 -7.407051 2.4270002 -9.5404782 -455.247 0 1447900 -455.247 -455.247 -0.42842693 -0.018504847 -0.37922711 -0.88754882 -455.247 0 1448000 -455.247 -455.247 0.18261622 0.099832874 0.2720028 0.17601299 -455.247 0 1448100 -455.247 -455.247 0.01256705 -0.009813945 0.039437781 0.0080773129 -455.247 0 1448200 -455.247 -455.247 0.0030155424 -0.016162864 0.021664236 0.0035452547 -455.247 0 1448275 -455.247 -455.247 -0.0017161343 -0.0016636857 -0.0018259409 -0.0016587764 -455.247 0 Loop time of 6.8232 on 1 procs for 680 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 = -455.243336041 -455.246998513 -455.246998513 Force two-norm initial, final = 1.24384 3.19537e-06 Force max component initial, final = 1.12145 1.49655e-06 Final line search alpha, max atom move = 1 1.49655e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2233 | 5.2233 | 5.2233 | 0.0 | 76.55 Neigh | 0.3858 | 0.3858 | 0.3858 | 0.0 | 5.65 Comm | 0.27458 | 0.27458 | 0.27458 | 0.0 | 4.02 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0013821 | 0.0013821 | 0.0013821 | 0.0 | 0.02 Other | | 0.9378 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448275 -455.14956 -455.14956 213.13538 -418.74837 -11.781653 1069.9362 -455.14956 0 1448300 -455.15161 -455.15161 16.574886 21.931745 7.9961558 19.796757 -455.15161 0 1448400 -455.15178 -455.15178 -3.7596149 -1.9017512 -7.22047 -2.1566234 -455.15178 0 1448500 -455.15178 -455.15178 1.105376 0.57507589 0.9806682 1.7603838 -455.15178 0 1448600 -455.15178 -455.15178 -0.037609648 -0.50983869 0.018321233 0.37868852 -455.15178 0 1448700 -455.15178 -455.15178 0.27844715 1.00745 0.096228298 -0.26833684 -455.15178 0 1448800 -455.15178 -455.15178 -0.034706065 -0.029545043 -0.05593986 -0.018633293 -455.15178 0 1448900 -455.15178 -455.15178 0.0017374978 -0.023360481 0.031907534 -0.0033345594 -455.15178 0 1448901 -455.15178 -455.15178 -0.11035842 -0.1388317 -0.12966637 -0.062577192 -455.15178 0 Loop time of 6.09182 on 1 procs for 626 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.149562567 -455.15177951 -455.15177951 Force two-norm initial, final = 0.980893 0.000165113 Force max component initial, final = 0.876986 0.000113827 Final line search alpha, max atom move = 1 0.000113827 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1826 | 5.1826 | 5.1826 | 0.0 | 85.08 Neigh | 0.1803 | 0.1803 | 0.1803 | 0.0 | 2.96 Comm | 0.15864 | 0.15864 | 0.15864 | 0.0 | 2.60 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.017609 | 0.017609 | 0.017609 | 0.0 | 0.29 Other | | 0.5523 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448901 -455.08422 -455.08422 305.84033 -233.69072 140.86818 1010.3435 -455.08422 0 1449000 -455.08581 -455.08581 -4.4459245 -4.2783504 -3.6451306 -5.4142923 -455.08581 0 1449100 -455.08584 -455.08584 -11.17557 -13.527014 -4.6987508 -15.300946 -455.08584 0 1449200 -455.08584 -455.08584 1.2275658 0.64396211 0.52523146 2.5135038 -455.08584 0 1449300 -455.08584 -455.08584 4.2929736 1.4992889 5.2815293 6.0981027 -455.08584 0 1449400 -455.08584 -455.08584 0.6251201 0.22649018 1.557291 0.091579105 -455.08584 0 1449500 -455.08584 -455.08584 0.030472031 0.1367409 -0.10737894 0.06205414 -455.08584 0 1449600 -455.08584 -455.08584 -0.016174946 0.019046337 -0.044974828 -0.022596347 -455.08584 0 1449700 -455.08584 -455.08584 -2.0843995e-06 1.1044859e-05 -2.0492049e-05 3.1939915e-06 -455.08584 0 1449800 -455.08584 -455.08584 -6.8835837e-08 -2.4284984e-07 -3.0842215e-07 3.4476448e-07 -455.08584 0 1449900 -455.08584 -455.08584 2.7301244e-09 6.7645584e-09 -1.0487084e-08 1.1912899e-08 -455.08584 0 1449916 -455.08584 -455.08584 -2.0697153e-10 -6.2747927e-09 2.7143713e-09 2.9395068e-09 -455.08584 0 Loop time of 9.85812 on 1 procs for 1015 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.084220168 -455.08584113 -455.08584113 Force two-norm initial, final = 0.881906 1.05826e-11 Force max component initial, final = 0.828274 5.14571e-12 Final line search alpha, max atom move = 1 5.14571e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2704 | 8.2704 | 8.2704 | 0.0 | 83.89 Neigh | 0.39299 | 0.39299 | 0.39299 | 0.0 | 3.99 Comm | 0.27479 | 0.27479 | 0.27479 | 0.0 | 2.79 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.00 Modify | 0.042825 | 0.042825 | 0.042825 | 0.0 | 0.43 Other | | 0.8767 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24963 ave 24963 max 24963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24963 Ave neighs/atom = 215.198 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449916 -455.04955 -455.04955 236.81436 -98.985956 139.09172 670.33731 -455.04955 0 1450000 -455.05025 -455.05025 14.465799 -2.9611683 20.378466 25.9801 -455.05025 0 1450100 -455.05027 -455.05027 -5.2000509 -0.48146114 -3.1273184 -11.991373 -455.05027 0 1450200 -455.05027 -455.05027 -2.6057197 -3.4811206 -1.0564845 -3.279554 -455.05027 0 1450300 -455.05027 -455.05027 0.017096506 -0.45197133 0.9558621 -0.45260125 -455.05027 0 1450400 -455.05027 -455.05027 -0.043830862 0.24410626 -0.34213872 -0.033460131 -455.05027 0 1450500 -455.05027 -455.05027 0.00094135769 -0.0029464427 0.0051644221 0.00060609373 -455.05027 0 1450600 -455.05027 -455.05027 6.2188174e-08 -5.5330404e-07 4.704636e-07 2.6940496e-07 -455.05027 0 1450695 -455.05027 -455.05027 9.1784758e-08 1.6085005e-07 2.3503675e-08 9.1000552e-08 -455.05027 0 Loop time of 7.55394 on 1 procs for 779 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 = -455.049554457 -455.050270049 -455.050270049 Force two-norm initial, final = 0.58068 1.58164e-10 Force max component initial, final = 0.549674 1.31922e-10 Final line search alpha, max atom move = 1 1.31922e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3344 | 6.3344 | 6.3344 | 0.0 | 83.86 Neigh | 0.26163 | 0.26163 | 0.26163 | 0.0 | 3.46 Comm | 0.24073 | 0.24073 | 0.24073 | 0.0 | 3.19 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0015857 | 0.0015857 | 0.0015857 | 0.0 | 0.02 Other | | 0.7153 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24963 ave 24963 max 24963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24963 Ave neighs/atom = 215.198 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450695 -455.04365 -455.04365 77.50981 -20.549284 -6.3578921 259.43661 -455.04365 0 1450700 -455.04369 -455.04369 -49.296484 -42.06811 -58.302573 -47.518767 -455.04369 0 1450800 -455.04376 -455.04376 5.3949171 8.3216314 8.0185352 -0.15541536 -455.04376 0 1450900 -455.04376 -455.04376 2.4666914 2.1688829 7.1628752 -1.9316838 -455.04376 0 1451000 -455.04376 -455.04376 1.2181546 1.3161406 2.1653604 0.17296297 -455.04376 0 1451100 -455.04376 -455.04376 0.35294352 -0.68211023 0.017772973 1.7231678 -455.04376 0 1451200 -455.04376 -455.04376 0.076283402 0.33388438 -0.13037969 0.025345515 -455.04376 0 1451300 -455.04376 -455.04376 0.46894216 0.15792527 1.0075336 0.24136759 -455.04376 0 1451400 -455.04376 -455.04376 -0.018391588 -0.0024738933 -0.028577202 -0.024123668 -455.04376 0 1451500 -455.04376 -455.04376 -0.03519941 -0.43868913 0.57366646 -0.24057556 -455.04376 0 1451600 -455.04376 -455.04376 0.0022416048 -0.0037973385 0.0098635026 0.00065865034 -455.04376 0 1451700 -455.04376 -455.04376 0.00021967399 0.00092010407 0.0027600707 -0.0030211528 -455.04376 0 1451800 -455.04376 -455.04376 1.0273233e-05 -9.4419963e-06 -9.7149617e-06 4.9976656e-05 -455.04376 0 1451805 -455.04376 -455.04376 -1.6873935e-06 4.7421114e-05 4.5673767e-05 -9.8157061e-05 -455.04376 0 Loop time of 10.519 on 1 procs for 1110 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 = -455.043651269 -455.043762052 -455.043762052 Force two-norm initial, final = 0.217927 1.0075e-07 Force max component initial, final = 0.21277 8.05e-08 Final line search alpha, max atom move = 1 8.05e-08 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8654 | 8.8654 | 8.8654 | 0.0 | 84.28 Neigh | 0.19625 | 0.19625 | 0.19625 | 0.0 | 1.87 Comm | 0.36237 | 0.36237 | 0.36237 | 0.0 | 3.44 Output | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.01 Modify | 0.022679 | 0.022679 | 0.022679 | 0.0 | 0.22 Other | | 1.072 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451805 -455.06585 -455.06585 -48.086163 112.71937 -6.97988 -249.99798 -455.06585 0 1451900 -455.06599 -455.06599 -0.12151898 -0.37148623 0.32506947 -0.31814019 -455.06599 0 1452000 -455.06599 -455.06599 -0.063292574 0.14845204 0.16034918 -0.49867895 -455.06599 0 1452100 -455.06599 -455.06599 -0.10803782 -0.032578684 -0.15569165 -0.13584312 -455.06599 0 1452200 -455.06599 -455.06599 -0.00075126633 0.0030182327 0.0013444666 -0.0066164982 -455.06599 0 1452300 -455.06599 -455.06599 -1.2279655e-06 -2.7952809e-05 7.0897353e-06 1.7179177e-05 -455.06599 0 1452374 -455.06599 -455.06599 8.0496755e-08 3.7060335e-08 7.4567348e-08 1.2986258e-07 -455.06599 0 Loop time of 5.44369 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 = -455.065853499 -455.065994492 -455.065994492 Force two-norm initial, final = 0.235011 1.57576e-10 Force max component initial, final = 0.205039 1.0651e-10 Final line search alpha, max atom move = 1 1.0651e-10 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5876 | 4.5876 | 4.5876 | 0.0 | 84.27 Neigh | 0.078937 | 0.078937 | 0.078937 | 0.0 | 1.45 Comm | 0.2115 | 0.2115 | 0.2115 | 0.0 | 3.89 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.021577 | 0.021577 | 0.021577 | 0.0 | 0.40 Other | | 0.5439 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24983 ave 24983 max 24983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24983 Ave neighs/atom = 215.371 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452374 -455.11589 -455.11589 -108.50586 242.37319 -3.0982609 -564.7925 -455.11589 0 1452400 -455.11649 -455.11649 -57.128197 -62.094998 -61.033125 -48.256468 -455.11649 0 1452500 -455.11656 -455.11656 -3.109341 -3.6687681 -4.8006762 -0.85857864 -455.11656 0 1452600 -455.11656 -455.11656 0.95976064 -1.1809699 1.5316089 2.5286429 -455.11656 0 1452700 -455.11656 -455.11656 -0.26966026 -0.64112561 1.158619 -1.3264742 -455.11656 0 1452800 -455.11656 -455.11656 -0.4167974 -0.74456875 -0.29538311 -0.21044033 -455.11656 0 1452900 -455.11656 -455.11656 -0.037129313 -0.01123755 -0.02536981 -0.07478058 -455.11656 0 1452960 -455.11656 -455.11656 -0.029609589 -0.033675268 -0.016788006 -0.038365493 -455.11656 0 Loop time of 5.68288 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 = -455.115894895 -455.116557376 -455.116557376 Force two-norm initial, final = 0.524939 5.76353e-05 Force max component initial, final = 0.463205 3.1466e-05 Final line search alpha, max atom move = 1 3.1466e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6391 | 4.6391 | 4.6391 | 0.0 | 81.63 Neigh | 0.25374 | 0.25374 | 0.25374 | 0.0 | 4.46 Comm | 0.17226 | 0.17226 | 0.17226 | 0.0 | 3.03 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.001174 | 0.001174 | 0.001174 | 0.0 | 0.02 Other | | 0.6163 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452960 -455.19316 -455.19316 -229.37058 260.7133 -0.87856673 -947.94647 -455.19316 0 1453000 -455.19492 -455.19492 -67.600058 -79.876491 -81.412684 -41.511001 -455.19492 0 1453100 -455.19516 -455.19516 -5.1859249 -4.1757457 -1.5577219 -9.8243071 -455.19516 0 1453200 -455.19517 -455.19517 -2.7390976 -1.7163732 -6.9240665 0.42314685 -455.19517 0 1453300 -455.19517 -455.19517 0.37832478 0.10838834 0.32314326 0.70344274 -455.19517 0 1453400 -455.19517 -455.19517 0.0025437037 -0.00014959391 0.019683864 -0.01190316 -455.19517 0 1453500 -455.19517 -455.19517 -0.00039481323 6.3471313e-05 0.0039850288 -0.0052329398 -455.19517 0 1453600 -455.19517 -455.19517 7.1225304e-05 0.00015553196 7.5555755e-05 -1.7411802e-05 -455.19517 0 1453634 -455.19517 -455.19517 -3.9789866e-06 -8.3546461e-05 4.2068509e-05 2.9540992e-05 -455.19517 0 Loop time of 6.68682 on 1 procs for 674 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 = -455.193164556 -455.19517277 -455.19517277 Force two-norm initial, final = 0.838228 8.06767e-08 Force max component initial, final = 0.777374 6.84938e-08 Final line search alpha, max atom move = 1 6.84938e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4488 | 5.4488 | 5.4488 | 0.0 | 81.48 Neigh | 0.38881 | 0.38881 | 0.38881 | 0.0 | 5.81 Comm | 0.26149 | 0.26149 | 0.26149 | 0.0 | 3.91 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0013609 | 0.0013609 | 0.0013609 | 0.0 | 0.02 Other | | 0.5861 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24984 ave 24984 max 24984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24984 Ave neighs/atom = 215.379 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453634 -455.29894 -455.29894 -320.78176 361.29025 7.6524776 -1331.288 -455.29894 0 1453700 -455.30215 -455.30215 -0.40508249 -31.380756 -16.709264 46.874772 -455.30215 0 1453800 -455.3023 -455.3023 -6.2640366 -10.922006 9.974797 -17.8449 -455.3023 0 1453900 -455.3023 -455.3023 0.66253321 1.1497119 1.4892938 -0.65140609 -455.3023 0 1454000 -455.3023 -455.3023 0.26777336 0.17401899 0.46376096 0.16554014 -455.3023 0 1454100 -455.3023 -455.3023 -0.010804191 -0.095586922 0.00037901314 0.062795336 -455.3023 0 1454200 -455.3023 -455.3023 -2.5549855e-05 -2.6358781e-05 9.6860891e-06 -5.9976872e-05 -455.3023 0 Loop time of 5.78857 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 = -455.298941807 -455.302302789 -455.302302789 Force two-norm initial, final = 1.17067 9.89288e-08 Force max component initial, final = 1.09151 4.91779e-08 Final line search alpha, max atom move = 1 4.91779e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4449 | 4.4449 | 4.4449 | 0.0 | 76.79 Neigh | 0.49219 | 0.49219 | 0.49219 | 0.0 | 8.50 Comm | 0.24048 | 0.24048 | 0.24048 | 0.0 | 4.15 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.021468 | 0.021468 | 0.021468 | 0.0 | 0.37 Other | | 0.5893 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454200 -455.43212 -455.43212 -441.47343 381.62118 -88.665444 -1617.376 -455.43212 0 1454300 -455.43699 -455.43699 -16.804113 -14.414146 -9.4859504 -26.512242 -455.43699 0 1454400 -455.43703 -455.43703 -0.0062132256 2.3047277 1.952881 -4.2762483 -455.43703 0 1454500 -455.43703 -455.43703 -0.4740642 -0.30504904 -2.8612125 1.744069 -455.43703 0 1454600 -455.43703 -455.43703 0.089782795 0.61205928 -0.53703215 0.19432125 -455.43703 0 1454661 -455.43703 -455.43703 0.0024620811 0.0093152351 -0.018104334 0.016175342 -455.43703 0 Loop time of 4.75745 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 = -455.432117519 -455.437026963 -455.437026963 Force two-norm initial, final = 1.41483 3.04078e-05 Force max component initial, final = 1.32571 1.48357e-05 Final line search alpha, max atom move = 1 1.48357e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7994 | 3.7994 | 3.7994 | 0.0 | 79.86 Neigh | 0.39865 | 0.39865 | 0.39865 | 0.0 | 8.38 Comm | 0.19741 | 0.19741 | 0.19741 | 0.0 | 4.15 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.00 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.02 Other | | 0.3609 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454661 -455.59027 -455.59027 -430.11418 417.9481 20.919191 -1729.2098 -455.59027 0 1454700 -455.59594 -455.59594 -65.098777 -67.930916 -265.16907 137.80366 -455.59594 0 1454800 -455.59633 -455.59633 11.558829 14.888353 12.447894 7.34024 -455.59633 0 1454900 -455.59635 -455.59635 0.28295979 -3.1055991 0.27934037 3.6751381 -455.59635 0 1455000 -455.59635 -455.59635 1.5682447 0.80733563 1.3965737 2.5008249 -455.59635 0 1455100 -455.59635 -455.59635 0.13207809 -0.55095752 -0.090949068 1.0381409 -455.59635 0 1455200 -455.59635 -455.59635 -0.095324304 0.079580877 0.037012832 -0.40256662 -455.59635 0 1455300 -455.59635 -455.59635 0.054919427 0.017517765 0.066636876 0.080603639 -455.59635 0 1455400 -455.59635 -455.59635 0.020626388 0.018056578 0.025266104 0.018556481 -455.59635 0 1455449 -455.59635 -455.59635 -0.0015250937 -0.0015791727 -0.0016425587 -0.0013535496 -455.59635 0 Loop time of 7.85606 on 1 procs for 788 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 = -455.590271989 -455.596346548 -455.596346548 Force two-norm initial, final = 1.51974 2.28139e-06 Force max component initial, final = 1.4169 1.34556e-06 Final line search alpha, max atom move = 1 1.34556e-06 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5067 | 6.5067 | 6.5067 | 0.0 | 82.82 Neigh | 0.45181 | 0.45181 | 0.45181 | 0.0 | 5.75 Comm | 0.24384 | 0.24384 | 0.24384 | 0.0 | 3.10 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.0016131 | 0.0016131 | 0.0016131 | 0.0 | 0.02 Other | | 0.6518 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455449 -455.76667 -455.76667 -433.92593 530.63848 -24.482407 -1807.9339 -455.76667 0 1455500 -455.77336 -455.77336 -30.968245 37.15186 -166.06934 36.01274 -455.77336 0 1455600 -455.77379 -455.77379 1.4373156 5.2559194 -2.0040973 1.0601248 -455.77379 0 1455700 -455.7738 -455.7738 4.7882128 1.5232962 10.996149 1.8451929 -455.7738 0 1455800 -455.7738 -455.7738 -0.16812073 -0.14976844 -0.071713862 -0.28287988 -455.7738 0 1455900 -455.7738 -455.7738 -0.016599146 0.03506882 -0.051474986 -0.033391272 -455.7738 0 1455940 -455.7738 -455.7738 -0.0001795305 -0.00017832275 -0.00049443167 0.00013416294 -455.7738 0 Loop time of 5.01445 on 1 procs for 491 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.76667001 -455.77379688 -455.77379688 Force two-norm initial, final = 1.61334 2.19538e-06 Force max component initial, final = 1.48095 4.92996e-07 Final line search alpha, max atom move = 1 4.92996e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9232 | 3.9232 | 3.9232 | 0.0 | 78.24 Neigh | 0.40736 | 0.40736 | 0.40736 | 0.0 | 8.12 Comm | 0.25588 | 0.25588 | 0.25588 | 0.0 | 5.10 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.02 Other | | 0.4268 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455940 -455.95456 -455.95456 -454.00476 511.75613 6.8003781 -1880.5708 -455.95456 0 1456000 -455.96213 -455.96213 6.6117132 -42.194598 33.292214 28.737523 -455.96213 0 1456100 -455.96248 -455.96248 1.9120945 2.1090741 2.5101387 1.1170708 -455.96248 0 1456200 -455.96248 -455.96248 0.45803421 -1.3427129 0.38248423 2.3343313 -455.96248 0 1456300 -455.96248 -455.96248 -0.17838574 0.48352448 -0.62429782 -0.39438387 -455.96248 0 1456400 -455.96248 -455.96248 0.24777449 0.47827719 0.39666867 -0.1316224 -455.96248 0 1456500 -455.96248 -455.96248 0.0097486188 -0.058319117 0.12441033 -0.036845358 -455.96248 0 1456521 -455.96248 -455.96248 0.0017014461 0.021056677 0.0070871524 -0.023039491 -455.96248 0 Loop time of 5.96931 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 = -455.954556354 -455.962479864 -455.962479864 Force two-norm initial, final = 1.67048 3.71373e-05 Force max component initial, final = 1.53997 1.88693e-05 Final line search alpha, max atom move = 1 1.88693e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8085 | 4.8085 | 4.8085 | 0.0 | 80.55 Neigh | 0.50131 | 0.50131 | 0.50131 | 0.0 | 8.40 Comm | 0.17648 | 0.17648 | 0.17648 | 0.0 | 2.96 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.02 Other | | 0.4816 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456521 -456.14401 -456.14401 -387.86937 541.60074 137.9046 -1843.1134 -456.14401 0 1456600 -456.15158 -456.15158 34.02795 22.316271 65.42445 14.34313 -456.15158 0 1456700 -456.15184 -456.15184 5.1432293 2.2429643 6.1445935 7.0421302 -456.15184 0 1456800 -456.15185 -456.15185 2.5612628 2.5866586 5.376188 -0.27905805 -456.15185 0 1456900 -456.15185 -456.15185 0.89057386 2.2675191 -0.23148979 0.6356923 -456.15185 0 1457000 -456.15185 -456.15185 0.38642586 0.32699251 -0.40892048 1.2412056 -456.15185 0 1457100 -456.15185 -456.15185 -0.0542072 0.12033385 -0.25851872 -0.024436727 -456.15185 0 1457200 -456.15185 -456.15185 -0.078995742 -0.16693873 0.22275648 -0.29280497 -456.15185 0 1457300 -456.15185 -456.15185 -0.00036129577 -0.00040231035 0.00092370572 -0.0016052827 -456.15185 0 1457400 -456.15185 -456.15185 -1.6247313e-05 -1.9799741e-05 4.7244327e-05 -7.6186524e-05 -456.15185 0 1457500 -456.15185 -456.15185 -1.6735579e-08 6.3100919e-09 -1.2604164e-08 -4.3912666e-08 -456.15185 0 1457532 -456.15185 -456.15185 -2.3289584e-08 -1.3895981e-07 1.2418412e-07 -5.5093062e-08 -456.15185 0 Loop time of 10.1781 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 = -456.144005381 -456.151849612 -456.151849612 Force two-norm initial, final = 1.65073 1.60216e-10 Force max component initial, final = 1.50882 1.13698e-10 Final line search alpha, max atom move = 1 1.13698e-10 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2172 | 8.2172 | 8.2172 | 0.0 | 80.73 Neigh | 0.74006 | 0.74006 | 0.74006 | 0.0 | 7.27 Comm | 0.43488 | 0.43488 | 0.43488 | 0.0 | 4.27 Output | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.00 Modify | 0.0020278 | 0.0020278 | 0.0020278 | 0.0 | 0.02 Other | | 0.7835 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25061 ave 25061 max 25061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25061 Ave neighs/atom = 216.043 Neighbor list builds = 140 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457532 -456.32403 -456.32403 -363.31201 440.60061 196.77418 -1727.3108 -456.32403 0 1457600 -456.33094 -456.33094 -27.579318 64.265722 -31.848619 -115.15506 -456.33094 0 1457700 -456.33111 -456.33111 -1.0579686 0.41296736 -0.93292221 -2.653951 -456.33111 0 1457800 -456.33111 -456.33111 2.5475946 3.5383288 0.56671814 3.537737 -456.33111 0 1457900 -456.33111 -456.33111 0.12332496 0.16112612 0.21035626 -0.0015075058 -456.33111 0 1458000 -456.33111 -456.33111 0.32466426 0.40355726 0.43663546 0.13380005 -456.33111 0 1458100 -456.33111 -456.33111 0.0061522871 0.011213871 0.010358398 -0.0031154081 -456.33111 0 1458156 -456.33111 -456.33111 9.7825726e-05 0.00022646448 -0.00044885266 0.00051586536 -456.33111 0 Loop time of 6.28959 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 = -456.324025273 -456.331108298 -456.331108298 Force two-norm initial, final = 1.53923 9.73331e-07 Force max component initial, final = 1.41364 4.22273e-07 Final line search alpha, max atom move = 1 4.22273e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0383 | 5.0383 | 5.0383 | 0.0 | 80.11 Neigh | 0.55552 | 0.55552 | 0.55552 | 0.0 | 8.83 Comm | 0.17379 | 0.17379 | 0.17379 | 0.0 | 2.76 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.021734 | 0.021734 | 0.021734 | 0.0 | 0.35 Other | | 0.5 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25083 ave 25083 max 25083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25083 Ave neighs/atom = 216.233 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458156 -456.483 -456.483 -316.40568 292.60055 266.16271 -1507.9803 -456.483 0 1458200 -456.4882 -456.4882 -6.5842982 -20.121134 -67.907089 68.275328 -456.4882 0 1458300 -456.48853 -456.48853 3.4095722 11.973999 -1.1831317 -0.56215092 -456.48853 0 1458400 -456.48854 -456.48854 -0.97547572 -2.2084073 0.70910055 -1.4271204 -456.48854 0 1458500 -456.48854 -456.48854 -0.52218776 -0.11610594 0.15301146 -1.6034688 -456.48854 0 1458600 -456.48854 -456.48854 -0.14028895 -0.23217419 0.035710049 -0.2244027 -456.48854 0 1458700 -456.48854 -456.48854 -0.019992529 -0.02762681 -0.017861716 -0.014489062 -456.48854 0 1458800 -456.48854 -456.48854 -0.052226079 0.027117798 -0.067237961 -0.11655807 -456.48854 0 1458900 -456.48854 -456.48854 0.025144407 0.024486934 0.035489185 0.015457101 -456.48854 0 1459000 -456.48854 -456.48854 6.458008e-05 6.8580787e-05 5.5383329e-05 6.9776125e-05 -456.48854 0 1459100 -456.48854 -456.48854 3.4531674e-07 8.0334866e-07 1.3296514e-06 -1.0970499e-06 -456.48854 0 1459112 -456.48854 -456.48854 1.0132695e-07 1.6915239e-06 -8.2647826e-08 -1.3048953e-06 -456.48854 0 Loop time of 9.20073 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.483003982 -456.488541161 -456.488541161 Force two-norm initial, final = 1.33973 1.80698e-09 Force max component initial, final = 1.23383 1.3835e-09 Final line search alpha, max atom move = 1 1.3835e-09 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6042 | 7.6042 | 7.6042 | 0.0 | 82.65 Neigh | 0.25075 | 0.25075 | 0.25075 | 0.0 | 2.73 Comm | 0.29104 | 0.29104 | 0.29104 | 0.0 | 3.16 Output | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.00 Modify | 0.022277 | 0.022277 | 0.022277 | 0.0 | 0.24 Other | | 1.032 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25085 ave 25085 max 25085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25085 Ave neighs/atom = 216.25 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459112 -456.61048 -456.61048 -220.36159 251.99361 273.00047 -1186.0788 -456.61048 0 1459200 -456.61396 -456.61396 -66.532155 -87.300891 -97.61508 -14.680492 -456.61396 0 1459300 -456.61399 -456.61399 3.3356096 1.2429962 3.6702671 5.0935654 -456.61399 0 1459400 -456.61399 -456.61399 -0.27312445 -1.8925523 -0.024984562 1.0981635 -456.61399 0 1459500 -456.61399 -456.61399 1.5151567 2.5387082 0.86742586 1.139336 -456.61399 0 1459600 -456.61399 -456.61399 -0.0031276376 -0.0016919345 0.0064687139 -0.014159692 -456.61399 0 1459700 -456.61399 -456.61399 -0.0020294524 -0.004654139 0.00249762 -0.0039318382 -456.61399 0 1459800 -456.61399 -456.61399 -0.00015201293 -0.00024713507 -0.00012539638 -8.3507349e-05 -456.61399 0 1459900 -456.61399 -456.61399 -5.2466068e-08 -1.6515395e-07 5.3261185e-08 -4.5505441e-08 -456.61399 0 1459969 -456.61399 -456.61399 -1.276167e-08 1.6032999e-09 -2.8082717e-08 -1.1805591e-08 -456.61399 0 Loop time of 8.30977 on 1 procs for 857 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.610476931 -456.613988203 -456.613988203 Force two-norm initial, final = 1.06765 2.81468e-11 Force max component initial, final = 0.970251 2.29682e-11 Final line search alpha, max atom move = 1 2.29682e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8437 | 6.8437 | 6.8437 | 0.0 | 82.36 Neigh | 0.32863 | 0.32863 | 0.32863 | 0.0 | 3.95 Comm | 0.35998 | 0.35998 | 0.35998 | 0.0 | 4.33 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0017078 | 0.0017078 | 0.0017078 | 0.0 | 0.02 Other | | 0.7754 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459969 -456.6986 -456.6986 -144.23114 27.60267 342.66387 -802.95996 -456.6986 0 1460000 -456.70005 -456.70005 -12.411013 17.026163 -78.403552 24.14435 -456.70005 0 1460100 -456.70023 -456.70023 -1.2276689 -11.261816 -10.564097 18.142906 -456.70023 0 1460200 -456.70023 -456.70023 5.595024 4.9888255 9.1762164 2.6200301 -456.70023 0 1460300 -456.70023 -456.70023 -1.2042942 -1.5197276 -1.7670901 -0.32606498 -456.70023 0 1460400 -456.70024 -456.70024 -0.0037845522 -0.00012987587 0.0033939619 -0.014617743 -456.70024 0 1460500 -456.70024 -456.70024 -0.00017045781 -0.00025675491 -0.00038427078 0.00012965227 -456.70024 0 1460600 -456.70024 -456.70024 1.5810583e-05 1.3101106e-05 1.3402794e-05 2.092785e-05 -456.70024 0 1460697 -456.70024 -456.70024 -3.0704113e-07 -3.9409395e-07 2.660493e-07 -7.9307874e-07 -456.70024 0 Loop time of 7.13798 on 1 procs for 728 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 = -456.69860144 -456.70023503 -456.70023503 Force two-norm initial, final = 0.748115 7.59842e-10 Force max component initial, final = 0.656755 6.48762e-10 Final line search alpha, max atom move = 1 6.48762e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0213 | 6.0213 | 6.0213 | 0.0 | 84.36 Neigh | 0.27411 | 0.27411 | 0.27411 | 0.0 | 3.84 Comm | 0.21032 | 0.21032 | 0.21032 | 0.0 | 2.95 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.021923 | 0.021923 | 0.021923 | 0.0 | 0.31 Other | | 0.61 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460697 -456.74092 -456.74092 -22.218008 -236.66038 480.56756 -310.56121 -456.74092 0 1460700 -456.74102 -456.74102 190.82555 395.30719 218.59034 -41.420878 -456.74102 0 1460800 -456.74131 -456.74131 1.5731697 0.89756033 1.9068433 1.9151054 -456.74131 0 1460900 -456.74132 -456.74132 0.47232603 1.060037 1.2597578 -0.90281675 -456.74132 0 1461000 -456.74132 -456.74132 -0.88276229 -0.64314853 -1.0903227 -0.91481568 -456.74132 0 1461100 -456.74132 -456.74132 0.048613317 -0.0035897115 0.014640037 0.13478963 -456.74132 0 1461200 -456.74132 -456.74132 0.00040829559 0.00043090863 0.00085267744 -5.8699305e-05 -456.74132 0 1461300 -456.74132 -456.74132 2.9150447e-07 4.5194069e-07 -3.8201693e-07 8.0458964e-07 -456.74132 0 1461400 -456.74132 -456.74132 -1.1725845e-07 -9.9133209e-08 -5.8324915e-08 -1.9431723e-07 -456.74132 0 1461488 -456.74132 -456.74132 9.8304641e-09 1.5113296e-08 3.0608078e-08 -1.6229982e-08 -456.74132 0 Loop time of 7.59905 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 = -456.740915892 -456.741319145 -456.741319145 Force two-norm initial, final = 0.517696 4.11317e-11 Force max component initial, final = 0.39303 2.50278e-11 Final line search alpha, max atom move = 1 2.50278e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2413 | 6.2413 | 6.2413 | 0.0 | 82.13 Neigh | 0.27258 | 0.27258 | 0.27258 | 0.0 | 3.59 Comm | 0.33429 | 0.33429 | 0.33429 | 0.0 | 4.40 Output | 0.020712 | 0.020712 | 0.020712 | 0.0 | 0.27 Modify | 0.0016007 | 0.0016007 | 0.0016007 | 0.0 | 0.02 Other | | 0.7286 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461488 -456.73757 -456.73757 -25.386018 -515.55168 415.71079 23.68284 -456.73757 0 1461500 -456.73765 -456.73765 1.072842 0.34326804 -0.052076921 2.9273349 -456.73765 0 1461600 -456.73766 -456.73766 -0.73691316 -3.3606466 1.7722851 -0.622378 -456.73766 0 1461700 -456.73766 -456.73766 0.0857544 0.15506922 0.40560331 -0.30340933 -456.73766 0 1461735 -456.73766 -456.73766 0.034766978 0.017375721 0.020785201 0.066140013 -456.73766 0 Loop time of 2.33272 on 1 procs for 247 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.737569218 -456.737656325 -456.737656325 Force two-norm initial, final = 0.542436 7.40663e-05 Force max component initial, final = 0.421635 5.40901e-05 Final line search alpha, max atom move = 1 5.40901e-05 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.939 | 1.939 | 1.939 | 0.0 | 83.12 Neigh | 0.0033371 | 0.0033371 | 0.0033371 | 0.0 | 0.14 Comm | 0.15189 | 0.15189 | 0.15189 | 0.0 | 6.51 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.02 Other | | 0.2378 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461735 -456.69805 -456.69805 44.615059 -699.6616 450.37769 383.12909 -456.69805 0 1461800 -456.69856 -456.69856 -6.98694 -9.8979314 -10.36228 -0.70060894 -456.69856 0 1461900 -456.69857 -456.69857 -0.26517839 -2.709588 0.62178401 1.2922688 -456.69857 0 1462000 -456.69857 -456.69857 0.0061200906 0.075984419 0.0044880063 -0.062112153 -456.69857 0 1462100 -456.69857 -456.69857 0.061465102 0.050961092 0.083698968 0.049735245 -456.69857 0 1462200 -456.69857 -456.69857 2.8397269e-06 8.4991587e-05 2.7294074e-05 -0.00010376648 -456.69857 0 1462206 -456.69857 -456.69857 4.9216093e-05 5.9848115e-05 3.3928887e-05 5.3871277e-05 -456.69857 0 Loop time of 4.58258 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 = -456.69805329 -456.698572104 -456.698572104 Force two-norm initial, final = 0.757667 7.21837e-08 Force max component initial, final = 0.572198 4.89605e-08 Final line search alpha, max atom move = 1 4.89605e-08 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7169 | 3.7169 | 3.7169 | 0.0 | 81.11 Neigh | 0.18558 | 0.18558 | 0.18558 | 0.0 | 4.05 Comm | 0.10881 | 0.10881 | 0.10881 | 0.0 | 2.37 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.00 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.02 Other | | 0.5701 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 32 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462206 -456.63097 -456.63097 69.452861 -876.32722 489.03593 595.64987 -456.63097 0 1462300 -456.63214 -456.63214 1.7130688 2.7426308 2.6223734 -0.22579785 -456.63214 0 1462400 -456.63214 -456.63214 -2.3955493 -3.7359242 -0.42828115 -3.0224426 -456.63214 0 1462500 -456.63214 -456.63214 0.019973265 -0.27117541 1.3064734 -0.97537816 -456.63214 0 1462600 -456.63214 -456.63214 0.21125562 0.30728655 0.07146019 0.25502014 -456.63214 0 1462700 -456.63214 -456.63214 -0.00036274261 -0.00050865677 -0.00049959299 -7.9978066e-05 -456.63214 0 1462764 -456.63214 -456.63214 -3.4096834e-06 -2.7746531e-06 -3.7361144e-06 -3.7182826e-06 -456.63214 0 Loop time of 5.55681 on 1 procs for 558 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 = -456.630966941 -456.632143157 -456.632143157 Force two-norm initial, final = 0.972279 5.35007e-09 Force max component initial, final = 0.716699 3.055e-09 Final line search alpha, max atom move = 1 3.055e-09 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5748 | 4.5748 | 4.5748 | 0.0 | 82.33 Neigh | 0.23859 | 0.23859 | 0.23859 | 0.0 | 4.29 Comm | 0.21235 | 0.21235 | 0.21235 | 0.0 | 3.82 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.02 Other | | 0.5298 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462764 -456.7078 -456.7078 -155.86378 15.730233 246.07684 -729.3984 -456.7078 0 1462800 -456.709 -456.709 -32.296365 6.8903724 -147.70304 43.92357 -456.709 0 1462900 -456.70912 -456.70912 19.696081 0.9736034 20.909476 37.205164 -456.70912 0 1463000 -456.70913 -456.70913 -1.0961665 0.28846508 0.90545946 -4.4824242 -456.70913 0 1463100 -456.70913 -456.70913 -0.45505394 -1.2483324 2.8548172 -2.9716466 -456.70913 0 1463200 -456.70913 -456.70913 -0.1909758 -0.33681353 -0.25678515 0.020671258 -456.70913 0 1463300 -456.70913 -456.70913 -0.19441544 -0.24877038 -0.17360956 -0.16086639 -456.70913 0 1463400 -456.70913 -456.70913 -0.021126447 -0.0014036928 -0.017505124 -0.044470525 -456.70913 0 1463493 -456.70913 -456.70913 0.0015477524 -0.0014582835 0.0030897971 0.0030117435 -456.70913 0 Loop time of 7.4634 on 1 procs for 729 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 = -456.707797065 -456.709132508 -456.709132508 Force two-norm initial, final = 0.661233 1.33519e-05 Force max component initial, final = 0.59656 3.04163e-06 Final line search alpha, max atom move = 1 3.04163e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0411 | 6.0411 | 6.0411 | 0.0 | 80.94 Neigh | 0.59409 | 0.59409 | 0.59409 | 0.0 | 7.96 Comm | 0.221 | 0.221 | 0.221 | 0.0 | 2.96 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.0015352 | 0.0015352 | 0.0015352 | 0.0 | 0.02 Other | | 0.6054 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 102 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463493 -456.63231 -456.63231 154.82488 -863.53902 581.55322 746.46045 -456.63231 0 1463500 -456.6334 -456.6334 -77.91209 137.23497 -237.74579 -133.22545 -456.6334 0 1463600 -456.63384 -456.63384 1.1657293 -1.297818 1.761007 3.033999 -456.63384 0 1463700 -456.63384 -456.63384 1.826127 1.4031472 1.7533348 2.321899 -456.63384 0 1463800 -456.63384 -456.63384 -0.060282022 -0.12383157 -0.12285009 0.065835584 -456.63384 0 1463900 -456.63384 -456.63384 0.0020632876 0.008451499 0.0067710748 -0.0090327111 -456.63384 0 1464000 -456.63384 -456.63384 0.0003988265 0.00042071269 0.00043466854 0.00034109828 -456.63384 0 1464100 -456.63384 -456.63384 4.9137417e-06 2.6319078e-05 3.3545382e-06 -1.4932392e-05 -456.63384 0 1464200 -456.63384 -456.63384 -2.4917368e-07 -1.3142086e-06 -5.9642239e-07 1.16311e-06 -456.63384 0 1464300 -456.63384 -456.63384 5.8771078e-09 1.4513387e-09 1.503584e-08 1.144145e-09 -456.63384 0 1464378 -456.63384 -456.63384 -2.6042912e-08 -1.4951362e-08 -1.4188401e-08 -4.8988972e-08 -456.63384 0 Loop time of 8.48761 on 1 procs for 885 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 = -456.632314645 -456.633837661 -456.633837661 Force two-norm initial, final = 1.06821 4.49689e-11 Force max component initial, final = 0.706204 4.00589e-11 Final line search alpha, max atom move = 1 4.00589e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0065 | 7.0065 | 7.0065 | 0.0 | 82.55 Neigh | 0.2334 | 0.2334 | 0.2334 | 0.0 | 2.75 Comm | 0.23696 | 0.23696 | 0.23696 | 0.0 | 2.79 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.022093 | 0.022093 | 0.022093 | 0.0 | 0.26 Other | | 0.9883 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464378 -456.54629 -456.54629 180.56147 -832.61385 531.67547 842.62278 -456.54629 0 1464400 -456.54792 -456.54792 -71.067659 59.102213 -339.97621 67.671021 -456.54792 0 1464500 -456.5481 -456.5481 1.6507643 6.4331881 -2.7423197 1.2614244 -456.5481 0 1464600 -456.5481 -456.5481 1.1459857 3.2830706 0.37790241 -0.22301585 -456.5481 0 1464700 -456.5481 -456.5481 -0.044477998 -0.39729761 -2.0386417 2.3025053 -456.5481 0 1464800 -456.5481 -456.5481 -0.0072637613 -0.10570129 0.044990857 0.038919154 -456.5481 0 1464900 -456.5481 -456.5481 -0.00089893868 0.0061795414 -0.0058364453 -0.0030399121 -456.5481 0 1465000 -456.5481 -456.5481 -6.4090824e-05 -0.00012109702 -2.4742835e-05 -4.6432616e-05 -456.5481 0 1465100 -456.5481 -456.5481 -7.7853425e-07 -5.5960586e-06 -3.7898698e-06 7.0503256e-06 -456.5481 0 1465200 -456.5481 -456.5481 3.4634562e-08 1.2201883e-08 1.7817931e-07 -8.6477507e-08 -456.5481 0 1465300 -456.5481 -456.5481 -3.9622352e-09 -4.745926e-10 -6.1841717e-09 -5.2279413e-09 -456.5481 0 1465374 -456.5481 -456.5481 1.3835775e-09 1.8357946e-09 9.0453639e-10 1.4104015e-09 -456.5481 0 Loop time of 9.51387 on 1 procs for 996 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.546287167 -456.548103264 -456.548103264 Force two-norm initial, final = 1.08711 3.02863e-12 Force max component initial, final = 0.689161 1.5021e-12 Final line search alpha, max atom move = 1 1.5021e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9856 | 7.9856 | 7.9856 | 0.0 | 83.94 Neigh | 0.23418 | 0.23418 | 0.23418 | 0.0 | 2.46 Comm | 0.29062 | 0.29062 | 0.29062 | 0.0 | 3.05 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.042766 | 0.042766 | 0.042766 | 0.0 | 0.45 Other | | 0.9603 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465374 -456.46068 -456.46068 214.89251 -667.89533 462.5327 850.04017 -456.46068 0 1465400 -456.46228 -456.46228 18.894389 23.397929 -9.6562741 42.941512 -456.46228 0 1465500 -456.46243 -456.46243 -2.816312 1.309601 0.1429335 -9.9014706 -456.46243 0 1465600 -456.46243 -456.46243 -1.7594019 -1.3207483 -3.6576704 -0.29978718 -456.46243 0 1465700 -456.46243 -456.46243 0.52138825 0.51650819 0.038063065 1.0095935 -456.46243 0 1465800 -456.46243 -456.46243 -0.18511693 -0.16832182 -0.27989334 -0.10713564 -456.46243 0 1465900 -456.46243 -456.46243 -0.00025150973 -1.2881285e-05 0.00060507756 -0.0013467255 -456.46243 0 1466000 -456.46243 -456.46243 -1.4316799e-05 -0.0001092026 -3.6907027e-05 0.00010315924 -456.46243 0 1466100 -456.46243 -456.46243 -5.8183032e-06 -5.6458606e-06 -5.2226987e-06 -6.5863502e-06 -456.46243 0 1466200 -456.46243 -456.46243 -1.0910921e-08 -8.4578889e-09 -3.6750592e-09 -2.0599815e-08 -456.46243 0 1466210 -456.46243 -456.46243 -1.7632186e-08 -2.4092939e-08 -1.8817091e-08 -9.9865273e-09 -456.46243 0 Loop time of 8.0822 on 1 procs for 836 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.460677161 -456.462428715 -456.462428715 Force two-norm initial, final = 0.989377 3.01251e-11 Force max component initial, final = 0.695303 1.97147e-11 Final line search alpha, max atom move = 1 1.97147e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0085 | 7.0085 | 7.0085 | 0.0 | 86.71 Neigh | 0.29681 | 0.29681 | 0.29681 | 0.0 | 3.67 Comm | 0.18895 | 0.18895 | 0.18895 | 0.0 | 2.34 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0017114 | 0.0017114 | 0.0017114 | 0.0 | 0.02 Other | | 0.5859 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 Neighbor list builds = 58 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466210 -456.38462 -456.38462 196.28193 -554.4728 379.14009 764.17851 -456.38462 0 1466300 -456.38599 -456.38599 -2.3962616 -3.1752414 -7.1941846 3.1806412 -456.38599 0 1466400 -456.386 -456.386 -2.066385 -2.5311976 -0.5016969 -3.1662605 -456.386 0 1466500 -456.386 -456.386 -0.42001571 -0.65773512 -1.334725 0.73241302 -456.386 0 1466600 -456.386 -456.386 0.19452852 0.33278095 0.19064742 0.060157183 -456.386 0 1466700 -456.386 -456.386 0.0025206423 0.0053972395 0.0021858636 -2.117617e-05 -456.386 0 1466724 -456.386 -456.386 0.00060173154 -0.0052080225 0.0022600964 0.0047531207 -456.386 0 Loop time of 5.09177 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 = -456.384624019 -456.386001122 -456.386001122 Force two-norm initial, final = 0.857544 6.08843e-06 Force max component initial, final = 0.625151 4.26188e-06 Final line search alpha, max atom move = 1 4.26188e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9034 | 3.9034 | 3.9034 | 0.0 | 76.66 Neigh | 0.16173 | 0.16173 | 0.16173 | 0.0 | 3.18 Comm | 0.29506 | 0.29506 | 0.29506 | 0.0 | 5.79 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.02 Other | | 0.7303 | | | 14.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466724 -456.32365 -456.32365 70.787033 -581.54603 207.94236 585.96478 -456.32365 0 1466800 -456.32444 -456.32444 12.743772 2.8817105 -6.7063694 42.055975 -456.32444 0 1466900 -456.32446 -456.32446 -0.050029959 0.11427527 0.25696065 -0.5213258 -456.32446 0 1467000 -456.32446 -456.32446 -0.040522998 -0.12641688 -0.087967591 0.092815476 -456.32446 0 1467100 -456.32446 -456.32446 0.0028204114 -0.0092331741 -8.162014e-05 0.017776029 -456.32446 0 1467200 -456.32446 -456.32446 0.00093224163 -0.00047916756 0.0022832407 0.00099265172 -456.32446 0 1467300 -456.32446 -456.32446 1.7423099e-05 4.8129925e-05 -1.1396043e-05 1.5535416e-05 -456.32446 0 1467327 -456.32446 -456.32446 -1.2763507e-05 1.7890923e-05 -4.9073082e-05 -7.1083631e-06 -456.32446 0 Loop time of 6.00599 on 1 procs for 603 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 = -456.323649334 -456.324457647 -456.324457647 Force two-norm initial, final = 0.713783 4.40453e-08 Force max component initial, final = 0.479417 4.01485e-08 Final line search alpha, max atom move = 1 4.01485e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9757 | 4.9757 | 4.9757 | 0.0 | 82.84 Neigh | 0.31211 | 0.31211 | 0.31211 | 0.0 | 5.20 Comm | 0.219 | 0.219 | 0.219 | 0.0 | 3.65 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0012355 | 0.0012355 | 0.0012355 | 0.0 | 0.02 Other | | 0.4978 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467327 -456.28206 -456.28206 -1.8700891 -328.61363 175.34216 147.66121 -456.28206 0 1467400 -456.28236 -456.28236 1.1811703 19.623254 -26.097135 10.017391 -456.28236 0 1467500 -456.28238 -456.28238 0.73019469 1.3432248 0.70885651 0.13850276 -456.28238 0 1467600 -456.28238 -456.28238 -1.2876248 -1.9312309 -0.93691218 -0.99473132 -456.28238 0 1467700 -456.28238 -456.28238 -0.77400479 -0.78490299 -0.69227472 -0.84483665 -456.28238 0 1467800 -456.28238 -456.28238 -0.25094202 -0.46173616 0.45942215 -0.75051205 -456.28238 0 1467900 -456.28238 -456.28238 -0.059048071 -0.15599773 -0.022289359 0.0011428793 -456.28238 0 1468000 -456.28238 -456.28238 0.099572124 0.092355067 0.074326065 0.13203524 -456.28238 0 1468049 -456.28238 -456.28238 0.090409618 0.073606898 0.080282163 0.11733979 -456.28238 0 Loop time of 7.11175 on 1 procs for 722 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 = -456.282059215 -456.282381548 -456.282381548 Force two-norm initial, final = 0.343613 0.000135574 Force max component initial, final = 0.268874 9.60053e-05 Final line search alpha, max atom move = 1 9.60053e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9762 | 5.9762 | 5.9762 | 0.0 | 84.03 Neigh | 0.3604 | 0.3604 | 0.3604 | 0.0 | 5.07 Comm | 0.31045 | 0.31045 | 0.31045 | 0.0 | 4.37 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0015032 | 0.0015032 | 0.0015032 | 0.0 | 0.02 Other | | 0.4629 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 65 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468049 -456.26155 -456.26155 49.076415 -125.16237 81.421686 190.96993 -456.26155 0 1468100 -456.26163 -456.26163 -4.0263855 -5.7815588 1.837721 -8.1353186 -456.26163 0 1468200 -456.26164 -456.26164 -1.8989853 -0.32915286 -2.1941353 -3.1736677 -456.26164 0 1468300 -456.26164 -456.26164 -0.11182836 -1.1427018 0.50462146 0.3025953 -456.26164 0 1468400 -456.26164 -456.26164 -0.010415477 -0.012752063 -0.010340448 -0.00815392 -456.26164 0 1468500 -456.26164 -456.26164 -1.1237422e-07 3.7405243e-07 9.09657e-07 -1.6208321e-06 -456.26164 0 1468578 -456.26164 -456.26164 2.4534202e-08 -9.650836e-08 1.5738764e-07 1.2723324e-08 -456.26164 0 Loop time of 5.11205 on 1 procs for 529 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 = -456.261550204 -456.261635592 -456.261635592 Force two-norm initial, final = 0.204534 1.52338e-10 Force max component initial, final = 0.156254 1.28777e-10 Final line search alpha, max atom move = 1 1.28777e-10 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1644 | 4.1644 | 4.1644 | 0.0 | 81.46 Neigh | 0.095757 | 0.095757 | 0.095757 | 0.0 | 1.87 Comm | 0.16302 | 0.16302 | 0.16302 | 0.0 | 3.19 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.021446 | 0.021446 | 0.021446 | 0.0 | 0.42 Other | | 0.6672 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468578 -456.26423 -456.26423 -221.31932 -95.512925 -103.79061 -464.65442 -456.26423 0 1468600 -456.26437 -456.26437 -16.465206 -73.101814 34.730077 -11.023882 -456.26437 0 1468700 -456.26442 -456.26442 -1.4201652 3.7427575 -13.802341 5.7990875 -456.26442 0 1468800 -456.26442 -456.26442 0.72671599 2.7952743 -0.0038981353 -0.61122816 -456.26442 0 1468900 -456.26442 -456.26442 -0.30906427 0.67608505 -0.78126158 -0.82201629 -456.26442 0 1469000 -456.26442 -456.26442 -0.013823453 0.016474435 -0.051675726 -0.0062690675 -456.26442 0 1469027 -456.26442 -456.26442 0.015625404 0.076065434 0.098542381 -0.1277316 -456.26442 0 Loop time of 4.22027 on 1 procs for 449 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 = -456.264231584 -456.264424654 -456.264424654 Force two-norm initial, final = 0.399953 0.000146939 Force max component initial, final = 0.380197 0.000104513 Final line search alpha, max atom move = 1 0.000104513 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6093 | 3.6093 | 3.6093 | 0.0 | 85.52 Neigh | 0.2152 | 0.2152 | 0.2152 | 0.0 | 5.10 Comm | 0.09488 | 0.09488 | 0.09488 | 0.0 | 2.25 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.02 Other | | 0.2998 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469027 -456.29142 -456.29142 -116.27487 212.63716 -201.76203 -359.69973 -456.29142 0 1469100 -456.29169 -456.29169 -21.682665 -19.053655 -29.132956 -16.861383 -456.29169 0 1469200 -456.2917 -456.2917 -2.5510772 -4.2692596 -1.500366 -1.883606 -456.2917 0 1469300 -456.2917 -456.2917 -3.0750963 0.039354478 -4.2606702 -5.0039731 -456.2917 0 1469400 -456.2917 -456.2917 0.039943497 -0.14497899 -0.10362783 0.36843731 -456.2917 0 1469500 -456.2917 -456.2917 0.056621577 0.095253979 0.10569018 -0.031079433 -456.2917 0 1469586 -456.2917 -456.2917 -0.011114344 -0.023981683 -0.0061795385 -0.0031818113 -456.2917 0 Loop time of 5.49833 on 1 procs for 559 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 = -456.291421018 -456.29169955 -456.29169955 Force two-norm initial, final = 0.389034 3.3082e-05 Force max component initial, final = 0.294282 1.96172e-05 Final line search alpha, max atom move = 1 1.96172e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7323 | 4.7323 | 4.7323 | 0.0 | 86.07 Neigh | 0.29374 | 0.29374 | 0.29374 | 0.0 | 5.34 Comm | 0.12617 | 0.12617 | 0.12617 | 0.0 | 2.29 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.00 Modify | 0.0011919 | 0.0011919 | 0.0011919 | 0.0 | 0.02 Other | | 0.3447 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469586 -456.34087 -456.34087 -69.186939 466.34147 -190.941 -482.96128 -456.34087 0 1469600 -456.34135 -456.34135 26.401366 120.89533 2.9293938 -44.620621 -456.34135 0 1469700 -456.34145 -456.34145 -6.6459603 5.7688261 -10.49821 -15.208497 -456.34145 0 1469800 -456.34145 -456.34145 -0.21705878 -0.15367113 -0.039599189 -0.45790602 -456.34145 0 1469900 -456.34145 -456.34145 -0.32107526 -1.1384953 -0.048702988 0.22397256 -456.34145 0 1470000 -456.34145 -456.34145 -0.0039146801 0.00043398644 -0.0015400951 -0.010637932 -456.34145 0 1470008 -456.34145 -456.34145 -0.0021227233 -0.00043876825 -0.0017247393 -0.0042046624 -456.34145 0 Loop time of 4.23521 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 = -456.340869946 -456.341453241 -456.341453241 Force two-norm initial, final = 0.586297 4.67063e-06 Force max component initial, final = 0.395084 3.43987e-06 Final line search alpha, max atom move = 1 3.43987e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3495 | 3.3495 | 3.3495 | 0.0 | 79.09 Neigh | 0.25 | 0.25 | 0.25 | 0.0 | 5.90 Comm | 0.13918 | 0.13918 | 0.13918 | 0.0 | 3.29 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.02 Other | | 0.4954 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470008 -456.40776 -456.40776 -104.37967 622.42385 -288.10583 -647.45703 -456.40776 0 1470100 -456.40904 -456.40904 -9.4858008 -9.3889383 -1.9806474 -17.087817 -456.40904 0 1470200 -456.40908 -456.40908 3.9222868 2.8143853 4.3945378 4.5579374 -456.40908 0 1470300 -456.40908 -456.40908 -1.7519672 -3.5247123 -1.4167184 -0.3144708 -456.40908 0 1470400 -456.40908 -456.40908 -0.23393393 0.18016316 -0.77924615 -0.10271879 -456.40908 0 1470500 -456.40908 -456.40908 -0.53351701 -0.1670787 -0.87230202 -0.56117031 -456.40908 0 1470600 -456.40908 -456.40908 -0.06883324 0.12091124 0.04796624 -0.3753772 -456.40908 0 1470700 -456.40908 -456.40908 0.018121351 -0.043728026 0.1351247 -0.037032622 -456.40908 0 1470800 -456.40908 -456.40908 -0.00040602518 -0.00066956001 -0.00031422323 -0.00023429231 -456.40908 0 1470900 -456.40908 -456.40908 -4.5879081e-07 -4.7499177e-07 -7.6086377e-07 -1.4051688e-07 -456.40908 0 1470990 -456.40908 -456.40908 1.5035999e-09 -6.6545631e-08 1.5506718e-08 5.5549713e-08 -456.40908 0 Loop time of 9.56452 on 1 procs for 982 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 = -456.407763028 -456.409082824 -456.409082824 Force two-norm initial, final = 0.792122 7.82233e-11 Force max component initial, final = 0.529623 5.44158e-11 Final line search alpha, max atom move = 1 5.44158e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.916 | 7.916 | 7.916 | 0.0 | 82.76 Neigh | 0.36298 | 0.36298 | 0.36298 | 0.0 | 3.80 Comm | 0.28367 | 0.28367 | 0.28367 | 0.0 | 2.97 Output | 0.020783 | 0.020783 | 0.020783 | 0.0 | 0.22 Modify | 0.0019841 | 0.0019841 | 0.0019841 | 0.0 | 0.02 Other | | 0.9791 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470990 -456.48793 -456.48793 -224.69488 535.40167 -413.03761 -796.44871 -456.48793 0 1471000 -456.48921 -456.48921 122.78424 123.2378 113.93262 131.18231 -456.48921 0 1471100 -456.48955 -456.48955 -31.726896 -74.345103 -65.363932 44.528347 -456.48955 0 1471200 -456.48959 -456.48959 1.0614953 -3.5496783 -1.2334717 7.9676358 -456.48959 0 1471300 -456.4896 -456.4896 -7.7848041 -0.45734902 -9.1169212 -13.780142 -456.4896 0 1471400 -456.4896 -456.4896 -0.45251024 -0.37048325 -0.56018373 -0.42686375 -456.4896 0 1471500 -456.4896 -456.4896 -0.012540684 0.14133539 0.035372495 -0.21432994 -456.4896 0 1471600 -456.4896 -456.4896 -0.056030882 -0.014595486 -0.0486873 -0.10480986 -456.4896 0 1471698 -456.4896 -456.4896 0.00023275853 0.0095146968 0.0097736901 -0.018590111 -456.4896 0 Loop time of 7.59042 on 1 procs for 708 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.487934072 -456.489597819 -456.489597819 Force two-norm initial, final = 0.882467 1.91594e-05 Force max component initial, final = 0.651418 1.52061e-05 Final line search alpha, max atom move = 1 1.52061e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6381 | 5.6381 | 5.6381 | 0.0 | 74.28 Neigh | 0.88647 | 0.88647 | 0.88647 | 0.0 | 11.68 Comm | 0.23573 | 0.23573 | 0.23573 | 0.0 | 3.11 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.021883 | 0.021883 | 0.021883 | 0.0 | 0.29 Other | | 0.8079 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 174 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471698 -456.57483 -456.57483 -111.5852 873.15755 -455.46273 -752.45041 -456.57483 0 1471700 -456.57511 -456.57511 -189.03597 -281.56121 -107.25632 -178.29037 -456.57511 0 1471800 -456.57649 -456.57649 -7.7821019 5.263425 -15.978896 -12.630835 -456.57649 0 1471900 -456.5765 -456.5765 -1.1877014 0.055269596 -3.0948048 -0.5235691 -456.5765 0 1472000 -456.5765 -456.5765 0.37923619 1.2133408 0.34823594 -0.42386814 -456.5765 0 1472100 -456.5765 -456.5765 0.03408398 0.043064811 0.001678641 0.057508488 -456.5765 0 1472200 -456.5765 -456.5765 0.0057407203 0.0011545111 0.023545731 -0.0074780816 -456.5765 0 1472258 -456.5765 -456.5765 7.1879984e-05 0.00020052026 1.5249432e-05 -1.2974083e-07 -456.5765 0 Loop time of 5.53415 on 1 procs for 560 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 = -456.574831753 -456.576496161 -456.576496161 Force two-norm initial, final = 1.03796 4.85011e-07 Force max component initial, final = 0.714021 1.63908e-07 Final line search alpha, max atom move = 1 1.63908e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3517 | 4.3517 | 4.3517 | 0.0 | 78.63 Neigh | 0.25451 | 0.25451 | 0.25451 | 0.0 | 4.60 Comm | 0.25271 | 0.25271 | 0.25271 | 0.0 | 4.57 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.017463 | 0.017463 | 0.017463 | 0.0 | 0.32 Other | | 0.6576 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 41 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472258 -456.65824 -456.65824 -167.31018 828.57412 -540.00542 -790.49923 -456.65824 0 1472300 -456.65988 -456.65988 4.8116757 8.4410617 -1.0675162 7.0614816 -456.65988 0 1472400 -456.65996 -456.65996 2.5342641 4.6195129 0.0056083913 2.977671 -456.65996 0 1472500 -456.65996 -456.65996 0.31272931 0.2035817 0.53489913 0.19970709 -456.65996 0 1472600 -456.65996 -456.65996 0.037723428 0.094850055 -0.030621282 0.04894151 -456.65996 0 1472700 -456.65996 -456.65996 -7.0583465e-05 -8.1177964e-05 -6.1570093e-05 -6.9002337e-05 -456.65996 0 1472800 -456.65996 -456.65996 -1.8910215e-09 -1.9774064e-08 -1.7428286e-08 3.1529285e-08 -456.65996 0 1472821 -456.65996 -456.65996 3.207338e-09 -7.4866263e-09 7.7157907e-08 -6.0049266e-08 -456.65996 0 Loop time of 5.62387 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 = -456.658242425 -456.659956394 -456.659956394 Force two-norm initial, final = 1.05814 8.18779e-11 Force max component initial, final = 0.677513 6.30986e-11 Final line search alpha, max atom move = 1 6.30986e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8149 | 4.8149 | 4.8149 | 0.0 | 85.62 Neigh | 0.31616 | 0.31616 | 0.31616 | 0.0 | 5.62 Comm | 0.16831 | 0.16831 | 0.16831 | 0.0 | 2.99 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.021593 | 0.021593 | 0.021593 | 0.0 | 0.38 Other | | 0.3026 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472821 -456.72736 -456.72736 -200.29975 746.16206 -619.26356 -727.79776 -456.72736 0 1472900 -456.72869 -456.72869 2.0915428 -17.40883 -44.520801 68.204259 -456.72869 0 1473000 -456.72874 -456.72874 -1.57102 -0.42722581 -2.3617806 -1.9240536 -456.72874 0 1473100 -456.72874 -456.72874 -1.0315729 -2.8902431 -1.6805475 1.476072 -456.72874 0 1473200 -456.72874 -456.72874 2.4715941 2.6948134 2.3577661 2.3622027 -456.72874 0 1473300 -456.72874 -456.72874 0.24130498 -0.20387078 0.49629477 0.43149096 -456.72874 0 1473400 -456.72874 -456.72874 0.091577128 -0.31631066 0.37599573 0.21504631 -456.72874 0 1473500 -456.72874 -456.72874 0.047722461 0.06808919 0.0067234665 0.068354726 -456.72874 0 1473600 -456.72874 -456.72874 0.00047279139 0.0011159854 0.001509601 -0.0012072123 -456.72874 0 1473689 -456.72874 -456.72874 4.304083e-07 6.2977934e-07 1.6336809e-07 4.9807748e-07 -456.72874 0 Loop time of 8.61045 on 1 procs for 868 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.727358714 -456.728737448 -456.728737448 Force two-norm initial, final = 1.00866 2.98443e-09 Force max component initial, final = 0.610063 5.71845e-10 Final line search alpha, max atom move = 1 5.71845e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4328 | 7.4328 | 7.4328 | 0.0 | 86.32 Neigh | 0.39616 | 0.39616 | 0.39616 | 0.0 | 4.60 Comm | 0.20997 | 0.20997 | 0.20997 | 0.0 | 2.44 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.022117 | 0.022117 | 0.022117 | 0.0 | 0.26 Other | | 0.5491 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473689 -456.76984 -456.76984 -50.294955 814.69974 -575.55752 -390.02709 -456.76984 0 1473700 -456.77031 -456.77031 8.0984861 -10.705983 -35.763551 70.764992 -456.77031 0 1473800 -456.77041 -456.77041 -1.752865 5.108371 -8.8939746 -1.4729915 -456.77041 0 1473900 -456.77041 -456.77041 2.0414019 1.0972265 0.30892197 4.7180572 -456.77041 0 1474000 -456.77041 -456.77041 0.48303011 0.87677469 0.079990645 0.49232499 -456.77041 0 1474100 -456.77041 -456.77041 -0.27018698 0.094298294 -0.86242154 -0.042437709 -456.77041 0 1474200 -456.77041 -456.77041 -0.097379872 -0.058980514 -0.13519408 -0.097965026 -456.77041 0 1474300 -456.77041 -456.77041 -0.0096786745 -0.0078861466 -0.010529006 -0.010620871 -456.77041 0 1474324 -456.77041 -456.77041 -0.0040215939 0.0081959069 0.00088515797 -0.021145847 -456.77041 0 Loop time of 6.50939 on 1 procs for 635 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 = -456.769838594 -456.770412715 -456.770412715 Force two-norm initial, final = 0.882558 2.63829e-05 Force max component initial, final = 0.666022 1.72883e-05 Final line search alpha, max atom move = 1 1.72883e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3729 | 5.3729 | 5.3729 | 0.0 | 82.54 Neigh | 0.50761 | 0.50761 | 0.50761 | 0.0 | 7.80 Comm | 0.23992 | 0.23992 | 0.23992 | 0.0 | 3.69 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0012558 | 0.0012558 | 0.0012558 | 0.0 | 0.02 Other | | 0.3874 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 95 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474324 -456.77564 -456.77564 -41.216762 574.87412 -638.09373 -60.430669 -456.77564 0 1474400 -456.77581 -456.77581 -0.031042118 4.76535 -3.6145144 -1.243962 -456.77581 0 1474500 -456.77581 -456.77581 1.9463781 1.4333268 5.1024233 -0.69661573 -456.77581 0 1474600 -456.77581 -456.77581 4.0590518 3.7811249 5.6830373 2.7129931 -456.77581 0 1474700 -456.77581 -456.77581 0.17383939 0.65794738 -0.093715795 -0.0427134 -456.77581 0 1474800 -456.77581 -456.77581 -0.0028229228 0.013669762 -0.0082762066 -0.013862323 -456.77581 0 1474900 -456.77581 -456.77581 -0.0053522075 -0.0052975728 -0.0024996299 -0.0082594197 -456.77581 0 1475000 -456.77581 -456.77581 -0.0016884014 -0.0030336516 -0.00065862164 -0.0013729308 -456.77581 0 1475100 -456.77581 -456.77581 4.8744949e-09 1.2353276e-07 -1.2240157e-07 1.3492296e-08 -456.77581 0 1475132 -456.77581 -456.77581 5.4271956e-08 8.7848742e-08 5.5227126e-08 1.974e-08 -456.77581 0 Loop time of 7.66146 on 1 procs for 808 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.775638952 -456.775813236 -456.775813236 Force two-norm initial, final = 0.704842 9.48926e-11 Force max component initial, final = 0.521629 7.17946e-11 Final line search alpha, max atom move = 1 7.17946e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.706 | 6.706 | 6.706 | 0.0 | 87.53 Neigh | 0.090005 | 0.090005 | 0.090005 | 0.0 | 1.17 Comm | 0.23467 | 0.23467 | 0.23467 | 0.0 | 3.06 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.022053 | 0.022053 | 0.022053 | 0.0 | 0.29 Other | | 0.6084 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475132 -456.73783 -456.73783 202.83803 584.66913 -435.84965 459.69463 -456.73783 0 1475200 -456.73836 -456.73836 -9.8191152 -19.876444 -4.0347716 -5.54613 -456.73836 0 1475300 -456.73837 -456.73837 2.6536382 2.9166756 3.7766007 1.2676382 -456.73837 0 1475400 -456.73837 -456.73837 1.3803571 1.9188337 1.1664087 1.0558288 -456.73837 0 1475500 -456.73837 -456.73837 0.017774302 -0.21172679 0.2595646 0.0054850962 -456.73837 0 1475600 -456.73837 -456.73837 5.9764021e-05 0.00022506706 -0.00012704643 8.1271434e-05 -456.73837 0 1475700 -456.73837 -456.73837 2.2370062e-07 -2.6118303e-06 2.2834664e-06 9.9946581e-07 -456.73837 0 1475800 -456.73837 -456.73837 1.895143e-08 3.0951615e-08 3.1874118e-09 2.2715264e-08 -456.73837 0 1475835 -456.73837 -456.73837 -5.0868407e-09 -1.9537552e-08 1.2263063e-08 -7.9860336e-09 -456.73837 0 Loop time of 6.82235 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 = -456.737826979 -456.738368273 -456.738368273 Force two-norm initial, final = 0.714319 2.36232e-11 Force max component initial, final = 0.477944 1.59698e-11 Final line search alpha, max atom move = 1 1.59698e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0382 | 6.0382 | 6.0382 | 0.0 | 88.51 Neigh | 0.18767 | 0.18767 | 0.18767 | 0.0 | 2.75 Comm | 0.23507 | 0.23507 | 0.23507 | 0.0 | 3.45 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.0014431 | 0.0014431 | 0.0014431 | 0.0 | 0.02 Other | | 0.3596 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475835 -456.65378 -456.65378 74.934475 81.606593 -585.05153 728.24837 -456.65378 0 1475900 -456.65527 -456.65527 -13.778944 -48.769476 -4.7441006 12.176745 -456.65527 0 1476000 -456.65529 -456.65529 -0.14933715 -1.4504003 -0.52403733 1.5264262 -456.65529 0 1476100 -456.6553 -456.6553 -2.5068745 -3.0271829 -1.4661965 -3.0272441 -456.6553 0 1476200 -456.6553 -456.6553 -0.4536793 -0.95893007 -1.5538454 1.1517376 -456.6553 0 1476300 -456.6553 -456.6553 -0.029070091 0.27678557 0.10034335 -0.46433919 -456.6553 0 1476400 -456.6553 -456.6553 0.062584245 0.067244373 0.048540022 0.07196834 -456.6553 0 1476475 -456.6553 -456.6553 0.037575508 0.048611271 0.046679851 0.017435403 -456.6553 0 Loop time of 6.33978 on 1 procs for 640 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 = -456.653778004 -456.655297401 -456.655297401 Force two-norm initial, final = 0.798652 6.49199e-05 Force max component initial, final = 0.595382 3.9743e-05 Final line search alpha, max atom move = 1 3.9743e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1263 | 5.1263 | 5.1263 | 0.0 | 80.86 Neigh | 0.2645 | 0.2645 | 0.2645 | 0.0 | 4.17 Comm | 0.22933 | 0.22933 | 0.22933 | 0.0 | 3.62 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.058521 | 0.058521 | 0.058521 | 0.0 | 0.92 Other | | 0.6609 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476475 -456.52498 -456.52498 232.34108 -76.950332 -476.8584 1250.832 -456.52498 0 1476500 -456.5285 -456.5285 -7.6834184 -48.847256 -24.362726 50.159727 -456.5285 0 1476600 -456.52905 -456.52905 -17.304416 -31.210824 0.65652556 -21.35895 -456.52905 0 1476700 -456.52907 -456.52907 -1.4066416 0.86012008 -2.2196293 -2.8604154 -456.52907 0 1476800 -456.52907 -456.52907 -0.42648975 -3.0733889 0.93920713 0.85471247 -456.52907 0 1476900 -456.52908 -456.52908 -0.042038119 -0.16116344 -0.42778521 0.46283429 -456.52908 0 1477000 -456.52908 -456.52908 0.020706631 0.0028791384 0.028373488 0.030867266 -456.52908 0 1477100 -456.52908 -456.52908 0.0001801946 0.00035841975 8.6337164e-05 9.5826891e-05 -456.52908 0 1477200 -456.52908 -456.52908 1.9780285e-07 6.5883527e-06 -2.7064084e-07 -5.7243033e-06 -456.52908 0 1477300 -456.52908 -456.52908 2.3404414e-08 -7.1298926e-09 3.5631886e-08 4.1711249e-08 -456.52908 0 1477348 -456.52908 -456.52908 2.5992957e-09 1.4668228e-09 8.4458711e-09 -2.1148068e-09 -456.52908 0 Loop time of 8.83306 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 = -456.524976083 -456.529075275 -456.529075275 Force two-norm initial, final = 1.15052 7.95861e-12 Force max component initial, final = 1.02267 6.90756e-12 Final line search alpha, max atom move = 1 6.90756e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2846 | 7.2846 | 7.2846 | 0.0 | 82.47 Neigh | 0.42761 | 0.42761 | 0.42761 | 0.0 | 4.84 Comm | 0.27797 | 0.27797 | 0.27797 | 0.0 | 3.15 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0017715 | 0.0017715 | 0.0017715 | 0.0 | 0.02 Other | | 0.8407 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 102 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477348 -456.36204 -456.36204 341.18817 -227.12385 -375.25317 1625.9415 -456.36204 0 1477400 -456.36789 -456.36789 77.216607 210.7609 -93.77834 114.66726 -456.36789 0 1477500 -456.36816 -456.36816 -4.3065283 -18.089237 -6.4311103 11.600762 -456.36816 0 1477600 -456.36817 -456.36817 2.2966266 2.8709885 2.4546329 1.5642585 -456.36817 0 1477700 -456.36817 -456.36817 0.65558938 -1.9149186 2.4556379 1.4260489 -456.36817 0 1477800 -456.36817 -456.36817 -0.33165974 0.40576264 -0.8377847 -0.56295717 -456.36817 0 1477900 -456.36817 -456.36817 -0.0012019785 0.034623802 -0.057109377 0.018879639 -456.36817 0 1478000 -456.36817 -456.36817 -0.00042310284 -0.0030955462 -0.0013010532 0.0031272909 -456.36817 0 1478004 -456.36817 -456.36817 0.0016736028 -0.00060802256 0.0014698393 0.0041589916 -456.36817 0 Loop time of 6.71973 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 = -456.362040212 -456.368170775 -456.368170775 Force two-norm initial, final = 1.44878 4.59935e-06 Force max component initial, final = 1.32961 3.40025e-06 Final line search alpha, max atom move = 1 3.40025e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5795 | 5.5795 | 5.5795 | 0.0 | 83.03 Neigh | 0.53598 | 0.53598 | 0.53598 | 0.0 | 7.98 Comm | 0.2413 | 0.2413 | 0.2413 | 0.0 | 3.59 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0013478 | 0.0013478 | 0.0013478 | 0.0 | 0.02 Other | | 0.3613 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478004 -456.17639 -456.17639 458.4111 -298.62973 -292.40043 1966.2635 -456.17639 0 1478100 -456.18464 -456.18464 -88.911917 -126.59813 -93.371562 -46.766061 -456.18464 0 1478200 -456.18466 -456.18466 1.4789245 2.2946128 1.0926159 1.0495447 -456.18466 0 1478300 -456.18466 -456.18466 -0.26122245 0.41182282 -2.0892616 0.89377143 -456.18466 0 1478400 -456.18466 -456.18466 -0.10230652 0.053121588 -0.22710418 -0.13293697 -456.18466 0 1478500 -456.18466 -456.18466 -0.035991263 -0.043757414 -0.16157225 0.097355871 -456.18466 0 1478528 -456.18466 -456.18466 -0.0042010601 0.0023382157 -0.010846128 -0.0040952684 -456.18466 0 Loop time of 5.42731 on 1 procs for 524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.176390054 -456.184656563 -456.184656563 Force two-norm initial, final = 1.72583 1.96349e-05 Force max component initial, final = 1.60833 8.87448e-06 Final line search alpha, max atom move = 1 8.87448e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5195 | 4.5195 | 4.5195 | 0.0 | 83.27 Neigh | 0.53554 | 0.53554 | 0.53554 | 0.0 | 9.87 Comm | 0.11527 | 0.11527 | 0.11527 | 0.0 | 2.12 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.02 Other | | 0.2557 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478528 -455.98143 -455.98143 579.49541 -398.49631 -69.347917 2206.3305 -455.98143 0 1478600 -455.99112 -455.99112 13.072476 18.476778 7.7934126 12.947237 -455.99112 0 1478700 -455.99121 -455.99121 0.90198874 0.62700849 3.0057829 -0.92682511 -455.99121 0 1478800 -455.99121 -455.99121 1.339606 2.8546074 3.0996028 -1.9353924 -455.99121 0 1478900 -455.99121 -455.99121 1.3018143 1.5062667 0.76452329 1.6346528 -455.99121 0 1478973 -455.99121 -455.99121 0.0055756871 0.02511084 0.036409398 -0.044793177 -455.99121 0 Loop time of 4.60853 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 = -455.981428062 -455.991208842 -455.991208842 Force two-norm initial, final = 1.92134 7.61112e-05 Force max component initial, final = 1.8052 3.66438e-05 Final line search alpha, max atom move = 1 3.66438e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7924 | 3.7924 | 3.7924 | 0.0 | 82.29 Neigh | 0.37924 | 0.37924 | 0.37924 | 0.0 | 8.23 Comm | 0.15115 | 0.15115 | 0.15115 | 0.0 | 3.28 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.02 Other | | 0.2846 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478973 -455.78897 -455.78897 517.39281 -590.90091 -16.261778 2159.3411 -455.78897 0 1479000 -455.79741 -455.79741 -40.598493 395.23475 -293.66701 -223.36322 -455.79741 0 1479100 -455.79856 -455.79856 -15.607393 -3.1818134 -26.487529 -17.152836 -455.79856 0 1479200 -455.79861 -455.79861 -1.9471084 -3.2773352 1.4624737 -4.0264637 -455.79861 0 1479300 -455.79861 -455.79861 -1.0713391 1.2440665 -1.2208728 -3.2372112 -455.79861 0 1479400 -455.79861 -455.79861 -0.36619864 -0.28872749 -0.32360464 -0.48626378 -455.79861 0 1479500 -455.79861 -455.79861 0.40112951 1.0654124 -0.2018669 0.33984302 -455.79861 0 1479600 -455.79861 -455.79861 -0.028379649 0.068049928 -0.01210206 -0.14108681 -455.79861 0 1479700 -455.79861 -455.79861 -0.0013531084 -0.01642102 0.0038203612 0.008541334 -455.79861 0 1479800 -455.79861 -455.79861 4.5016074e-06 9.6662356e-06 1.8967948e-05 -1.5129362e-05 -455.79861 0 1479900 -455.79861 -455.79861 -9.4556961e-08 -1.3785605e-07 -5.866029e-08 -8.7154543e-08 -455.79861 0 1479910 -455.79861 -455.79861 7.2088818e-08 3.2862708e-08 5.7496854e-08 1.2590689e-07 -455.79861 0 Loop time of 9.37477 on 1 procs for 937 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 = -455.788966179 -455.798608266 -455.798608266 Force two-norm initial, final = 1.9179 1.289e-10 Force max component initial, final = 1.7674 1.03036e-10 Final line search alpha, max atom move = 1 1.03036e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2175 | 7.2175 | 7.2175 | 0.0 | 76.99 Neigh | 0.56654 | 0.56654 | 0.56654 | 0.0 | 6.04 Comm | 0.48147 | 0.48147 | 0.48147 | 0.0 | 5.14 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 Modify | 0.0019488 | 0.0019488 | 0.0019488 | 0.0 | 0.02 Other | | 1.107 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479910 -455.60606 -455.60606 439.25334 -578.83956 -115.93734 2012.5369 -455.60606 0 1480000 -455.61479 -455.61479 -3.3934024 -0.59101042 -5.1544786 -4.4347182 -455.61479 0 1480100 -455.61484 -455.61484 0.17658284 -0.0423107 -3.6105007 4.1825599 -455.61484 0 1480200 -455.61484 -455.61484 -0.71443501 -1.1045849 -0.33157983 -0.70714033 -455.61484 0 1480300 -455.61484 -455.61484 0.122552 0.032636069 0.082359923 0.25266 -455.61484 0 1480400 -455.61484 -455.61484 -0.01824766 -0.027667389 -0.017624533 -0.0094510584 -455.61484 0 1480500 -455.61484 -455.61484 0.079728416 0.035163099 0.081317819 0.12270433 -455.61484 0 1480600 -455.61484 -455.61484 0.028835906 0.048413808 0.043503347 -0.0054094381 -455.61484 0 1480610 -455.61484 -455.61484 0.01612748 0.015976655 0.015267059 0.017138726 -455.61484 0 Loop time of 7.0491 on 1 procs for 700 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.606063192 -455.614844822 -455.614844822 Force two-norm initial, final = 1.79885 2.96741e-05 Force max component initial, final = 1.64789 1.40311e-05 Final line search alpha, max atom move = 1 1.40311e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.545 | 5.545 | 5.545 | 0.0 | 78.66 Neigh | 0.58047 | 0.58047 | 0.58047 | 0.0 | 8.23 Comm | 0.20219 | 0.20219 | 0.20219 | 0.0 | 2.87 Output | 0.020756 | 0.020756 | 0.020756 | 0.0 | 0.29 Modify | 0.021787 | 0.021787 | 0.021787 | 0.0 | 0.31 Other | | 0.6789 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 89 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480610 -455.44027 -455.44027 436.24285 -487.13823 -76.339874 1872.2067 -455.44027 0 1480700 -455.44723 -455.44723 -36.016575 -16.229149 -76.11665 -15.703926 -455.44723 0 1480800 -455.44725 -455.44725 -1.2187981 0.80641466 -3.1322538 -1.3305551 -455.44725 0 1480900 -455.44725 -455.44725 3.8906715 4.4899685 2.2516846 4.9303613 -455.44725 0 1480979 -455.44725 -455.44725 0.002852389 0.030281819 -0.018415911 -0.0033087414 -455.44725 0 Loop time of 3.84684 on 1 procs for 369 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 = -455.440272587 -455.447246113 -455.447246113 Force two-norm initial, final = 1.66046 4.04782e-05 Force max component initial, final = 1.53353 2.48153e-05 Final line search alpha, max atom move = 1 2.48153e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1845 | 3.1845 | 3.1845 | 0.0 | 82.78 Neigh | 0.34384 | 0.34384 | 0.34384 | 0.0 | 8.94 Comm | 0.085381 | 0.085381 | 0.085381 | 0.0 | 2.22 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.00 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.02 Other | | 0.2323 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480979 -455.29617 -455.29617 419.19044 -453.68976 40.82356 1670.4375 -455.29617 0 1481000 -455.3011 -455.3011 -57.260641 -175.06163 132.02079 -128.74108 -455.3011 0 1481100 -455.30163 -455.30163 -16.3896 -23.14077 -0.92906576 -25.098965 -455.30163 0 1481200 -455.30164 -455.30164 -2.4873095 -0.29113082 -4.0954442 -3.0753535 -455.30164 0 1481300 -455.30164 -455.30164 0.15026254 -0.28693192 0.62398376 0.11373579 -455.30164 0 1481400 -455.30164 -455.30164 -0.007233919 0.084376309 -0.0031292796 -0.10294879 -455.30164 0 1481500 -455.30164 -455.30164 -0.00026279482 -0.00081183399 -0.00038294405 0.00040639358 -455.30164 0 1481598 -455.30164 -455.30164 -0.00015201222 0.00014864393 -0.0012831912 0.00067851065 -455.30164 0 Loop time of 6.25634 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 = -455.296171551 -455.301637445 -455.301637445 Force two-norm initial, final = 1.48377 1.20216e-06 Force max component initial, final = 1.36867 1.0516e-06 Final line search alpha, max atom move = 1 1.0516e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.043 | 5.043 | 5.043 | 0.0 | 80.61 Neigh | 0.48228 | 0.48228 | 0.48228 | 0.0 | 7.71 Comm | 0.23041 | 0.23041 | 0.23041 | 0.0 | 3.68 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0012622 | 0.0012622 | 0.0012622 | 0.0 | 0.02 Other | | 0.4992 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24975 Ave neighs/atom = 215.302 Neighbor list builds = 79 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481598 -455.17649 -455.17649 334.30866 -512.07465 57.03826 1457.9624 -455.17649 0 1481600 -455.17689 -455.17689 205.97469 410.97247 289.75574 -82.804131 -455.17689 0 1481700 -455.18039 -455.18039 1.7589954 26.539951 -7.7263633 -13.536601 -455.18039 0 1481800 -455.1804 -455.1804 -1.2495139 3.5873298 -5.5042447 -1.8316269 -455.1804 0 1481900 -455.1804 -455.1804 0.84454243 1.6473611 0.19274438 0.6935218 -455.1804 0 1482000 -455.1804 -455.1804 -0.00098676713 0.014002456 -0.0077621515 -0.0092006055 -455.1804 0 1482100 -455.1804 -455.1804 0.00012300031 0.00021837066 0.00018593288 -3.5302622e-05 -455.1804 0 1482200 -455.1804 -455.1804 3.4585211e-06 3.0678786e-06 3.0309894e-06 4.2766953e-06 -455.1804 0 1482300 -455.1804 -455.1804 4.3076403e-08 4.076863e-08 5.5732555e-08 3.2728025e-08 -455.1804 0 1482400 -455.1804 -455.1804 -2.559331e-08 -1.077844e-08 -1.640755e-08 -4.959394e-08 -455.1804 0 1482407 -455.1804 -455.1804 -3.4828842e-09 1.1044955e-09 -3.1352181e-09 -8.41793e-09 -455.1804 0 Loop time of 8.03488 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.176490573 -455.180402752 -455.180402752 Force two-norm initial, final = 1.3174 1.03395e-11 Force max component initial, final = 1.19493 6.89875e-12 Final line search alpha, max atom move = 1 6.89875e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4253 | 6.4253 | 6.4253 | 0.0 | 79.97 Neigh | 0.43094 | 0.43094 | 0.43094 | 0.0 | 5.36 Comm | 0.34231 | 0.34231 | 0.34231 | 0.0 | 4.26 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.01 Modify | 0.0016232 | 0.0016232 | 0.0016232 | 0.0 | 0.02 Other | | 0.8343 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482407 -455.08395 -455.08395 367.9573 -350.72349 123.28123 1331.3142 -455.08395 0 1482500 -455.08678 -455.08678 -20.861476 10.153573 -77.069309 4.3313081 -455.08678 0 1482600 -455.08684 -455.08684 8.9929633 3.8418824 12.766856 10.370151 -455.08684 0 1482700 -455.08684 -455.08684 -1.2196447 0.65235536 3.8383413 -8.1496306 -455.08684 0 1482800 -455.08685 -455.08685 -3.7269906 -6.9773631 -1.9105583 -2.2930503 -455.08685 0 1482900 -455.08685 -455.08685 0.67982603 0.64823491 1.2435406 0.14770255 -455.08685 0 1483000 -455.08685 -455.08685 -0.35652731 -0.30107406 -0.53813527 -0.2303726 -455.08685 0 1483100 -455.08685 -455.08685 -0.51260394 -0.32322065 -0.38099734 -0.83359384 -455.08685 0 1483200 -455.08685 -455.08685 0.078995733 0.11453721 0.066006518 0.056443467 -455.08685 0 1483300 -455.08685 -455.08685 0.06310226 0.045330967 0.084110883 0.05986493 -455.08685 0 1483326 -455.08685 -455.08685 0.01095937 0.078159144 0.041800216 -0.08708125 -455.08685 0 Loop time of 9.1593 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 = -455.08395486 -455.086846433 -455.086846433 Force two-norm initial, final = 1.16892 0.00010416 Force max component initial, final = 1.09139 7.13855e-05 Final line search alpha, max atom move = 1 7.13855e-05 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4889 | 7.4889 | 7.4889 | 0.0 | 81.76 Neigh | 0.54857 | 0.54857 | 0.54857 | 0.0 | 5.99 Comm | 0.34993 | 0.34993 | 0.34993 | 0.0 | 3.82 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.018158 | 0.018158 | 0.018158 | 0.0 | 0.20 Other | | 0.7533 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24959 ave 24959 max 24959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24959 Ave neighs/atom = 215.164 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483326 -455.02133 -455.02133 237.50459 -231.7195 30.207693 914.02556 -455.02133 0 1483400 -455.02268 -455.02268 6.813604 20.831243 33.933811 -34.324242 -455.02268 0 1483500 -455.02276 -455.02276 -13.379952 -22.947278 -4.1134559 -13.079122 -455.02276 0 1483600 -455.02277 -455.02277 -1.6432306 -2.6074087 -5.3058269 2.9835437 -455.02277 0 1483700 -455.02277 -455.02277 5.2195429 8.9358776 -0.34943385 7.0721849 -455.02277 0 1483800 -455.02277 -455.02277 0.038290924 0.97527088 -0.1999134 -0.66048471 -455.02277 0 1483900 -455.02277 -455.02277 -0.033198329 0.14894766 0.13695865 -0.38550129 -455.02277 0 1484000 -455.02277 -455.02277 -0.1810993 -0.14172309 -0.14265476 -0.25892005 -455.02277 0 1484100 -455.02277 -455.02277 -0.027068417 -0.037352204 -0.050485744 0.0066326963 -455.02277 0 1484200 -455.02277 -455.02277 -0.00061455785 -0.00053206061 -0.00020394082 -0.0011076721 -455.02277 0 1484300 -455.02277 -455.02277 -3.0598451e-05 -3.0325453e-05 -5.6797045e-05 -4.6728546e-06 -455.02277 0 1484400 -455.02277 -455.02277 -4.1898849e-06 -1.8879774e-06 -5.3624257e-07 -1.0145435e-05 -455.02277 0 1484500 -455.02277 -455.02277 2.0953402e-09 7.2706722e-09 5.1045045e-09 -6.0891561e-09 -455.02277 0 1484600 -455.02277 -455.02277 -4.832747e-09 2.3530061e-09 -1.4546234e-08 -2.3050127e-09 -455.02277 0 1484603 -455.02277 -455.02277 2.0707981e-09 -1.1998909e-10 1.517211e-09 4.8151724e-09 -455.02277 0 Loop time of 12.3137 on 1 procs for 1277 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.021325128 -455.022771652 -455.022771652 Force two-norm initial, final = 0.798477 4.85677e-12 Force max component initial, final = 0.749524 3.94843e-12 Final line search alpha, max atom move = 1 3.94843e-12 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.521 | 10.521 | 10.521 | 0.0 | 85.44 Neigh | 0.37084 | 0.37084 | 0.37084 | 0.0 | 3.01 Comm | 0.34983 | 0.34983 | 0.34983 | 0.0 | 2.84 Output | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.00 Modify | 0.02299 | 0.02299 | 0.02299 | 0.0 | 0.19 Other | | 1.049 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484603 -454.98755 -454.98755 76.823657 -151.77409 -18.261633 400.50669 -454.98755 0 1484700 -454.98788 -454.98788 1.1639808 3.4447544 -0.67836929 0.72555739 -454.98788 0 1484800 -454.98788 -454.98788 0.12396589 0.082711255 0.50244012 -0.21325371 -454.98788 0 1484900 -454.98788 -454.98788 0.0057020032 -0.014352203 0.024252169 0.007206044 -454.98788 0 1484938 -454.98788 -454.98788 0.018754005 0.00902208 0.028498386 0.018741548 -454.98788 0 Loop time of 3.28276 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 = -454.987546832 -454.987877172 -454.987877172 Force two-norm initial, final = 0.367043 3.81039e-05 Force max component initial, final = 0.328493 2.33753e-05 Final line search alpha, max atom move = 1 2.33753e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8024 | 2.8024 | 2.8024 | 0.0 | 85.37 Neigh | 0.10672 | 0.10672 | 0.10672 | 0.0 | 3.25 Comm | 0.11748 | 0.11748 | 0.11748 | 0.0 | 3.58 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.02 Other | | 0.2554 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484938 -454.98189 -454.98189 13.1339 -18.552023 -10.717741 68.671464 -454.98189 0 1485000 -454.98191 -454.98191 2.8434477 -0.14500025 8.4737617 0.20158171 -454.98191 0 1485100 -454.98191 -454.98191 0.037811494 -0.00078035257 -0.061991038 0.17620587 -454.98191 0 1485200 -454.98191 -454.98191 0.058602364 0.11968525 -0.050634101 0.10675594 -454.98191 0 1485234 -454.98191 -454.98191 -0.031503359 -0.084459073 -0.032362891 0.022311889 -454.98191 0 Loop time of 2.80465 on 1 procs for 296 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 = -454.981886996 -454.981912565 -454.981912565 Force two-norm initial, final = 0.0658984 7.66471e-05 Force max component initial, final = 0.0563274 6.9278e-05 Final line search alpha, max atom move = 1 6.9278e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4549 | 2.4549 | 2.4549 | 0.0 | 87.53 Neigh | 0.030406 | 0.030406 | 0.030406 | 0.0 | 1.08 Comm | 0.057305 | 0.057305 | 0.057305 | 0.0 | 2.04 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.00 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.02 Other | | 0.2613 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485234 -455.00481 -455.00481 -50.075028 113.77601 -3.5459629 -260.45513 -455.00481 0 1485300 -455.00496 -455.00496 0.59791112 1.0480736 5.2795295 -4.5338697 -455.00496 0 1485400 -455.00496 -455.00496 0.77004449 0.47357936 -1.1742791 3.0108332 -455.00496 0 1485500 -455.00496 -455.00496 -0.80218899 -1.5813022 -1.343594 0.51832921 -455.00496 0 1485600 -455.00496 -455.00496 -0.35363941 -1.365422 -0.85723113 1.1617349 -455.00496 0 1485700 -455.00496 -455.00496 -0.00085220192 -0.0035827865 0.0003265754 0.00069960531 -455.00496 0 1485800 -455.00496 -455.00496 -0.0018534835 -0.0036873978 -0.00020309198 -0.0016699607 -455.00496 0 1485900 -455.00496 -455.00496 -6.0453426e-05 1.7036714e-05 1.5729975e-05 -0.00021412697 -455.00496 0 1486000 -455.00496 -455.00496 -1.8827094e-08 -3.006934e-06 -3.6558526e-06 6.6063053e-06 -455.00496 0 1486100 -455.00496 -455.00496 3.6607902e-08 -6.2169416e-09 5.8496283e-08 5.7544364e-08 -455.00496 0 1486110 -455.00496 -455.00496 1.4995631e-09 3.920271e-11 5.204955e-10 3.938991e-09 -455.00496 0 Loop time of 8.26138 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 = -455.004809581 -455.004960619 -455.004960619 Force two-norm initial, final = 0.243527 6.66942e-12 Force max component initial, final = 0.213639 3.23102e-12 Final line search alpha, max atom move = 1 3.23102e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.274 | 7.274 | 7.274 | 0.0 | 88.05 Neigh | 0.054193 | 0.054193 | 0.054193 | 0.0 | 0.66 Comm | 0.17775 | 0.17775 | 0.17775 | 0.0 | 2.15 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.0017612 | 0.0017612 | 0.0017612 | 0.0 | 0.02 Other | | 0.7533 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24975 Ave neighs/atom = 215.302 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486110 -455.05595 -455.05595 -111.30549 241.28303 4.5883008 -579.78781 -455.05595 0 1486200 -455.05663 -455.05663 0.87125323 2.6747718 1.2509138 -1.3119259 -455.05663 0 1486300 -455.05664 -455.05664 0.023444214 0.071551841 -0.003679138 0.0024599406 -455.05664 0 1486400 -455.05664 -455.05664 0.10718902 -0.01711943 0.17798446 0.16070202 -455.05664 0 1486500 -455.05664 -455.05664 -0.0012720551 -0.0013210436 -0.0012297893 -0.0012653322 -455.05664 0 1486600 -455.05664 -455.05664 9.4521187e-08 9.4910318e-08 9.5813187e-08 9.2840056e-08 -455.05664 0 1486631 -455.05664 -455.05664 4.1587944e-09 1.0902872e-09 1.1177572e-08 2.0852429e-10 -455.05664 0 Loop time of 5.04763 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 = -455.055946493 -455.056638952 -455.056638952 Force two-norm initial, final = 0.536486 2.76513e-11 Force max component initial, final = 0.475553 9.16752e-12 Final line search alpha, max atom move = 1 9.16752e-12 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2312 | 4.2312 | 4.2312 | 0.0 | 83.83 Neigh | 0.17472 | 0.17472 | 0.17472 | 0.0 | 3.46 Comm | 0.20134 | 0.20134 | 0.20134 | 0.0 | 3.99 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.02 Other | | 0.4391 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24975 Ave neighs/atom = 215.302 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486631 -455.13444 -455.13444 -169.28508 359.4741 14.73351 -882.06285 -455.13444 0 1486700 -455.13624 -455.13624 5.2773961 44.310148 -45.873613 17.395654 -455.13624 0 1486800 -455.13635 -455.13635 -1.8791958 -4.3451558 6.6286366 -7.9210682 -455.13635 0 1486900 -455.13636 -455.13636 0.038994603 -0.042326627 0.079393731 0.079916703 -455.13636 0 1486958 -455.13636 -455.13636 0.01256563 0.012002744 0.00078859707 0.024905549 -455.13636 0 Loop time of 3.41285 on 1 procs for 327 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 = -455.134437904 -455.13635792 -455.13635792 Force two-norm initial, final = 0.813694 4.03806e-05 Force max component initial, final = 0.72342 2.04271e-05 Final line search alpha, max atom move = 1 2.04271e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4742 | 2.4742 | 2.4742 | 0.0 | 72.50 Neigh | 0.31446 | 0.31446 | 0.31446 | 0.0 | 9.21 Comm | 0.16107 | 0.16107 | 0.16107 | 0.0 | 4.72 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.021034 | 0.021034 | 0.021034 | 0.0 | 0.62 Other | | 0.4419 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24984 ave 24984 max 24984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24984 Ave neighs/atom = 215.379 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486958 -455.24177 -455.24177 -261.90506 457.9698 27.617751 -1271.3027 -455.24177 0 1487000 -455.24473 -455.24473 -11.986253 3.9342196 -4.2281041 -35.664874 -455.24473 0 1487100 -455.24499 -455.24499 3.1141679 -13.830481 7.3024047 15.87058 -455.24499 0 1487200 -455.245 -455.245 0.41539651 0.30275876 3.900968 -2.9575372 -455.245 0 1487300 -455.245 -455.245 0.74813489 0.44499174 0.6416227 1.1577902 -455.245 0 1487400 -455.245 -455.245 0.14199711 1.8495288 -0.44890168 -0.97463575 -455.245 0 1487500 -455.245 -455.245 0.042623085 -0.028755672 0.0585763 0.098048626 -455.245 0 1487600 -455.245 -455.245 0.033762399 -0.063016363 -0.0085087265 0.17281229 -455.245 0 1487700 -455.245 -455.245 0.001288549 0.0092698565 0.010169212 -0.015573421 -455.245 0 1487800 -455.245 -455.245 9.1723471e-08 -9.6134812e-07 1.3012882e-06 -6.4769701e-08 -455.245 0 1487884 -455.245 -455.245 4.8618655e-08 1.7156275e-07 -9.5990792e-09 -1.6107709e-08 -455.245 0 Loop time of 9.3218 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.241774133 -455.244998622 -455.244998622 Force two-norm initial, final = 1.14876 1.42823e-10 Force max component initial, final = 1.04243 1.40622e-10 Final line search alpha, max atom move = 1 1.40622e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4793 | 7.4793 | 7.4793 | 0.0 | 80.23 Neigh | 0.71772 | 0.71772 | 0.71772 | 0.0 | 7.70 Comm | 0.41732 | 0.41732 | 0.41732 | 0.0 | 4.48 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.022243 | 0.022243 | 0.022243 | 0.0 | 0.24 Other | | 0.6849 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24989 ave 24989 max 24989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24989 Ave neighs/atom = 215.422 Neighbor list builds = 132 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487884 -455.37682 -455.37682 -414.78158 410.42815 -15.969531 -1638.8034 -455.37682 0 1487900 -455.381 -455.381 -116.04468 -236.86143 45.740097 -157.01271 -455.381 0 1488000 -455.38178 -455.38178 4.0791391 1.4302702 0.48988261 10.317264 -455.38178 0 1488100 -455.38179 -455.38179 -0.45150361 1.0268841 -6.3643793 3.9829845 -455.38179 0 1488200 -455.38179 -455.38179 -0.93352665 1.4968039 -2.420712 -1.8766718 -455.38179 0 1488300 -455.38179 -455.38179 -0.042824377 0.57238075 -1.174309 0.47345515 -455.38179 0 1488400 -455.38179 -455.38179 -0.15131164 -0.12031042 -0.01806389 -0.31556062 -455.38179 0 1488500 -455.38179 -455.38179 0.04016557 0.11855394 0.046323017 -0.044380248 -455.38179 0 1488591 -455.38179 -455.38179 -0.0031092652 -0.0011480086 -0.0044910368 -0.0036887503 -455.38179 0 Loop time of 6.9949 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 = -455.376817378 -455.381794908 -455.381794908 Force two-norm initial, final = 1.43619 5.79721e-06 Force max component initial, final = 1.3434 3.68063e-06 Final line search alpha, max atom move = 1 3.68063e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8336 | 5.8336 | 5.8336 | 0.0 | 83.40 Neigh | 0.28555 | 0.28555 | 0.28555 | 0.0 | 4.08 Comm | 0.19763 | 0.19763 | 0.19763 | 0.0 | 2.83 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.00 Modify | 0.02185 | 0.02185 | 0.02185 | 0.0 | 0.31 Other | | 0.6559 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488591 -455.53783 -455.53783 -500.04274 295.66198 -3.0846061 -1792.7056 -455.53783 0 1488600 -455.54243 -455.54243 -837.70875 -533.72002 -1014.3459 -965.06036 -455.54243 0 1488700 -455.54427 -455.54427 -5.4244504 47.596635 -84.236756 20.36677 -455.54427 0 1488800 -455.54431 -455.54431 0.20897135 4.6090437 -4.2553966 0.27326692 -455.54431 0 1488900 -455.54432 -455.54432 1.1335561 1.3456902 0.24389077 1.8110874 -455.54432 0 1489000 -455.54432 -455.54432 -0.0021110111 -0.0035725851 -0.0015082657 -0.0012521823 -455.54432 0 1489100 -455.54432 -455.54432 -0.00022558639 -0.00031911408 -9.0646088e-05 -0.000266999 -455.54432 0 1489200 -455.54432 -455.54432 -1.4246074e-06 -5.0364624e-06 2.8327357e-06 -2.0700954e-06 -455.54432 0 1489300 -455.54432 -455.54432 -1.4431085e-08 -1.6932155e-08 -2.3652149e-08 -2.7089493e-09 -455.54432 0 1489400 -455.54432 -455.54432 6.2755393e-10 -4.6489045e-10 -1.2591302e-09 3.6066824e-09 -455.54432 0 1489421 -455.54432 -455.54432 7.1040825e-09 1.1217374e-08 3.8003259e-09 6.2945476e-09 -455.54432 0 Loop time of 8.29928 on 1 procs for 830 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.53783016 -455.544316295 -455.544316295 Force two-norm initial, final = 1.55386 1.11611e-11 Force max component initial, final = 1.46912 9.18832e-12 Final line search alpha, max atom move = 1 9.18832e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8217 | 6.8217 | 6.8217 | 0.0 | 82.20 Neigh | 0.54182 | 0.54182 | 0.54182 | 0.0 | 6.53 Comm | 0.18156 | 0.18156 | 0.18156 | 0.0 | 2.19 Output | 0.041244 | 0.041244 | 0.041244 | 0.0 | 0.50 Modify | 0.0016935 | 0.0016935 | 0.0016935 | 0.0 | 0.02 Other | | 0.7113 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489421 -455.71902 -455.71902 -413.06425 525.71961 84.958795 -1849.8711 -455.71902 0 1489500 -455.72633 -455.72633 -61.204206 -94.913614 -91.388401 2.6893964 -455.72633 0 1489600 -455.72647 -455.72647 1.3313219 1.1583165 1.5467851 1.2888642 -455.72647 0 1489700 -455.72648 -455.72648 -4.5947317 -8.3165203 -3.7190052 -1.7486697 -455.72648 0 1489800 -455.72648 -455.72648 0.0079012904 0.12372201 -0.8436485 0.74363037 -455.72648 0 1489900 -455.72648 -455.72648 -0.0031471965 -0.0036123204 -0.002988724 -0.0028405451 -455.72648 0 1489917 -455.72648 -455.72648 0.0085101526 0.0078421171 0.0044204311 0.013267909 -455.72648 0 Loop time of 5.15934 on 1 procs for 496 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.719019106 -455.726477004 -455.726477004 Force two-norm initial, final = 1.64811 1.3509e-05 Force max component initial, final = 1.51543 1.08704e-05 Final line search alpha, max atom move = 1 1.08704e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0018 | 4.0018 | 4.0018 | 0.0 | 77.56 Neigh | 0.55743 | 0.55743 | 0.55743 | 0.0 | 10.80 Comm | 0.20846 | 0.20846 | 0.20846 | 0.0 | 4.04 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.02 Other | | 0.3904 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489917 -455.91259 -455.91259 -403.09558 584.49732 130.57628 -1924.3603 -455.91259 0 1490000 -455.92063 -455.92063 12.263378 16.265921 -47.183569 67.707781 -455.92063 0 1490100 -455.92085 -455.92085 -12.336846 -4.2515657 -25.098907 -7.6600667 -455.92085 0 1490200 -455.92086 -455.92086 -3.0959664 -2.2054366 -8.2574318 1.1749692 -455.92086 0 1490300 -455.92086 -455.92086 -0.56310895 -1.6235935 -1.4345617 1.3688284 -455.92086 0 1490400 -455.92086 -455.92086 0.039653812 0.053778352 0.41960216 -0.35441908 -455.92086 0 1490500 -455.92086 -455.92086 -0.44858833 -0.66120082 -0.32705115 -0.35751301 -455.92086 0 1490600 -455.92086 -455.92086 -0.052124264 -0.027660142 -0.055931905 -0.072780744 -455.92086 0 1490700 -455.92086 -455.92086 -0.00041785549 -0.00067438529 -0.00061844225 3.9261052e-05 -455.92086 0 1490800 -455.92086 -455.92086 3.2651e-06 7.8472845e-06 -9.6177974e-08 2.0441935e-06 -455.92086 0 1490815 -455.92086 -455.92086 5.1581536e-07 2.4321359e-07 1.6041271e-07 1.1438198e-06 -455.92086 0 Loop time of 9.16177 on 1 procs for 898 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 = -455.912593731 -455.920857302 -455.920857302 Force two-norm initial, final = 1.72562 1.79113e-09 Force max component initial, final = 1.57594 9.36893e-10 Final line search alpha, max atom move = 1 9.36893e-10 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0055 | 7.0055 | 7.0055 | 0.0 | 76.46 Neigh | 0.74151 | 0.74151 | 0.74151 | 0.0 | 8.09 Comm | 0.43276 | 0.43276 | 0.43276 | 0.0 | 4.72 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.0018415 | 0.0018415 | 0.0018415 | 0.0 | 0.02 Other | | 0.9797 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 144 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490815 -456.10926 -456.10926 -434.72555 527.60044 101.43188 -1933.209 -456.10926 0 1490900 -456.11771 -456.11771 28.093676 40.202974 36.307423 7.7706316 -456.11771 0 1491000 -456.11788 -456.11788 -6.569498 7.4519863 -15.083301 -12.07718 -456.11788 0 1491100 -456.11788 -456.11788 2.5201417 1.9998429 0.38768216 5.1729001 -456.11788 0 1491200 -456.11788 -456.11788 1.6212508 2.5471774 -0.10817459 2.4247495 -456.11788 0 1491300 -456.11788 -456.11788 0.0081180173 -0.063413287 0.058020319 0.029747019 -456.11788 0 1491400 -456.11788 -456.11788 0.0050400504 0.0057764176 9.0397232e-05 0.0092533363 -456.11788 0 1491500 -456.11788 -456.11788 1.6066211e-05 7.8957379e-06 2.3334888e-05 1.6968007e-05 -456.11788 0 1491600 -456.11788 -456.11788 1.0689531e-08 1.6502066e-08 -7.6260889e-10 1.6329135e-08 -456.11788 0 1491608 -456.11788 -456.11788 5.4808258e-09 -3.9609549e-09 1.6570445e-08 3.8329873e-09 -456.11788 0 Loop time of 8.16029 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 = -456.109263444 -456.117881025 -456.117881025 Force two-norm initial, final = 1.72058 4.05226e-11 Force max component initial, final = 1.58272 1.3563e-11 Final line search alpha, max atom move = 1 1.3563e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5016 | 6.5016 | 6.5016 | 0.0 | 79.67 Neigh | 0.55544 | 0.55544 | 0.55544 | 0.0 | 6.81 Comm | 0.34589 | 0.34589 | 0.34589 | 0.0 | 4.24 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0016077 | 0.0016077 | 0.0016077 | 0.0 | 0.02 Other | | 0.7554 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 140 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491608 -456.2995 -456.2995 -384.08985 432.84664 241.38092 -1826.4971 -456.2995 0 1491700 -456.30733 -456.30733 -21.960164 38.165012 -1.2424858 -102.80302 -456.30733 0 1491800 -456.30739 -456.30739 3.7916149 -0.074369167 6.9934408 4.455773 -456.30739 0 1491900 -456.30739 -456.30739 0.077962639 0.23494243 0.4148102 -0.41586471 -456.30739 0 1492000 -456.30739 -456.30739 -0.02555113 0.06159641 0.00041735756 -0.13866716 -456.30739 0 1492100 -456.30739 -456.30739 0.0032358451 0.003049684 0.0033973766 0.0032604746 -456.30739 0 Loop time of 5.14891 on 1 procs for 492 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 = -456.299498664 -456.307390051 -456.307390051 Force two-norm initial, final = 1.62439 5.56976e-06 Force max component initial, final = 1.49488 2.77982e-06 Final line search alpha, max atom move = 1 2.77982e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9749 | 3.9749 | 3.9749 | 0.0 | 77.20 Neigh | 0.53288 | 0.53288 | 0.53288 | 0.0 | 10.35 Comm | 0.25395 | 0.25395 | 0.25395 | 0.0 | 4.93 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.02 Other | | 0.386 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25079 ave 25079 max 25079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25079 Ave neighs/atom = 216.198 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492100 -456.47093 -456.47093 -341.37696 285.91291 315.36992 -1625.4137 -456.47093 0 1492200 -456.4772 -456.4772 -67.392194 -69.411933 -108.23719 -24.527458 -456.4772 0 1492300 -456.47734 -456.47734 3.8212582 -0.69294419 -2.1721796 14.328898 -456.47734 0 1492400 -456.47735 -456.47735 -2.3488849 -2.8015585 -1.7036033 -2.5414928 -456.47735 0 1492500 -456.47735 -456.47735 -1.4333913 -0.23239084 -2.3727128 -1.6950703 -456.47735 0 1492600 -456.47735 -456.47735 -0.01749816 -0.030651945 -0.027636915 0.00579438 -456.47735 0 1492700 -456.47735 -456.47735 -0.049667159 -0.058157811 -0.058804701 -0.032038966 -456.47735 0 1492708 -456.47735 -456.47735 -0.0019188779 -0.005382749 -0.0040096003 0.0036357157 -456.47735 0 Loop time of 6.78421 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 = -456.470928716 -456.477350078 -456.477350078 Force two-norm initial, final = 1.44376 1.26253e-05 Force max component initial, final = 1.32996 4.40261e-06 Final line search alpha, max atom move = 1 4.40261e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8125 | 4.8125 | 4.8125 | 0.0 | 70.94 Neigh | 1.1239 | 1.1239 | 1.1239 | 0.0 | 16.57 Comm | 0.31978 | 0.31978 | 0.31978 | 0.0 | 4.71 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0012281 | 0.0012281 | 0.0012281 | 0.0 | 0.02 Other | | 0.5265 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25085 ave 25085 max 25085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25085 Ave neighs/atom = 216.25 Neighbor list builds = 214 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492708 -456.61243 -456.61243 -184.04272 263.83872 424.56828 -1240.5352 -456.61243 0 1492800 -456.61651 -456.61651 -11.06418 -23.974342 3.9860319 -13.204231 -456.61651 0 1492900 -456.61653 -456.61653 -3.5109221 -5.9612488 -2.117733 -2.4537844 -456.61653 0 1493000 -456.61654 -456.61654 3.2384021 3.2229448 1.5097357 4.9825258 -456.61654 0 1493100 -456.61654 -456.61654 -0.096218946 0.71557011 -0.443228 -0.56099895 -456.61654 0 1493200 -456.61654 -456.61654 0.065154763 -0.137944 0.20841917 0.12498912 -456.61654 0 1493300 -456.61654 -456.61654 0.0020309592 0.01269869 0.0048721831 -0.011477996 -456.61654 0 1493400 -456.61654 -456.61654 -0.013732672 -0.014115715 -0.01705966 -0.010022641 -456.61654 0 1493440 -456.61654 -456.61654 -0.0028446534 -0.0030479568 -0.0029531874 -0.0025328158 -456.61654 0 Loop time of 7.30794 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.612430279 -456.616535778 -456.616535778 Force two-norm initial, final = 1.15089 5.01945e-06 Force max component initial, final = 1.01481 2.49273e-06 Final line search alpha, max atom move = 1 2.49273e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0349 | 6.0349 | 6.0349 | 0.0 | 82.58 Neigh | 0.5463 | 0.5463 | 0.5463 | 0.0 | 7.48 Comm | 0.20432 | 0.20432 | 0.20432 | 0.0 | 2.80 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.001503 | 0.001503 | 0.001503 | 0.0 | 0.02 Other | | 0.5207 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493440 -456.71516 -456.71516 -171.7447 25.95476 401.84593 -943.03479 -456.71516 0 1493500 -456.7173 -456.7173 -47.692183 -110.82003 12.194564 -44.451083 -456.7173 0 1493600 -456.71741 -456.71741 -2.5449636 -4.6676295 -1.8670286 -1.1002328 -456.71741 0 1493700 -456.71741 -456.71741 2.7199872 2.8733393 1.9268779 3.3597444 -456.71741 0 1493800 -456.71741 -456.71741 0.19656651 0.11655657 2.2670874 -1.7939445 -456.71741 0 1493900 -456.71741 -456.71741 0.31421605 0.13879714 0.5911943 0.21265672 -456.71741 0 1494000 -456.71741 -456.71741 0.0072631936 -0.00080608064 0.034008376 -0.011412714 -456.71741 0 1494100 -456.71741 -456.71741 -0.0036726929 -0.011521062 -0.0014947343 0.001997718 -456.71741 0 1494200 -456.71741 -456.71741 -5.7082642e-06 -1.4710048e-05 2.8829422e-06 -5.2976867e-06 -456.71741 0 1494237 -456.71741 -456.71741 -0.00022926911 -0.00038301978 -8.5304085e-05 -0.00021948348 -456.71741 0 Loop time of 7.82926 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.715155273 -456.717406869 -456.717406869 Force two-norm initial, final = 0.878299 3.69507e-07 Force max component initial, final = 0.771349 3.13245e-07 Final line search alpha, max atom move = 1 3.13245e-07 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3857 | 6.3857 | 6.3857 | 0.0 | 81.56 Neigh | 0.32208 | 0.32208 | 0.32208 | 0.0 | 4.11 Comm | 0.4018 | 0.4018 | 0.4018 | 0.0 | 5.13 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.00 Modify | 0.0015914 | 0.0015914 | 0.0015914 | 0.0 | 0.02 Other | | 0.7178 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494237 -456.77387 -456.77387 -149.13853 -281.01595 380.76502 -547.16467 -456.77387 0 1494300 -456.7747 -456.7747 -2.5138972 -6.4670888 -12.177803 11.1032 -456.7747 0 1494400 -456.77474 -456.77474 -3.4341875 -0.53445831 -0.82423184 -8.9438723 -456.77474 0 1494500 -456.77474 -456.77474 4.7246258 5.6579536 3.6906041 4.8253197 -456.77474 0 1494600 -456.77475 -456.77475 0.083791597 0.46178773 -0.045837936 -0.16457501 -456.77475 0 1494700 -456.77475 -456.77475 -0.23554658 -0.21494059 -0.078279488 -0.41341966 -456.77475 0 1494800 -456.77475 -456.77475 -0.020010015 -0.018679408 0.017912625 -0.059263262 -456.77475 0 1494900 -456.77475 -456.77475 -0.012771799 -0.0054960696 0.0090960832 -0.04191541 -456.77475 0 1494945 -456.77475 -456.77475 0.00044613475 -0.0028625272 -0.0063465164 0.010547448 -456.77475 0 Loop time of 7.15955 on 1 procs for 708 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.77387218 -456.774745598 -456.774745598 Force two-norm initial, final = 0.611851 1.07983e-05 Force max component initial, final = 0.447502 8.62682e-06 Final line search alpha, max atom move = 1 8.62682e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6685 | 5.6685 | 5.6685 | 0.0 | 79.17 Neigh | 0.4916 | 0.4916 | 0.4916 | 0.0 | 6.87 Comm | 0.30952 | 0.30952 | 0.30952 | 0.0 | 4.32 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.021848 | 0.021848 | 0.021848 | 0.0 | 0.31 Other | | 0.6678 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494945 -456.78769 -456.78769 2.5740836 -469.2326 528.12054 -51.165686 -456.78769 0 1495000 -456.78781 -456.78781 -2.9584351 2.069408 -0.92948367 -10.01523 -456.78781 0 1495100 -456.78781 -456.78781 1.397869 0.4698462 1.5465085 2.1772524 -456.78781 0 1495200 -456.78781 -456.78781 -0.17024021 0.25788797 0.1101462 -0.87875481 -456.78781 0 1495300 -456.78781 -456.78781 0.13616809 0.14081608 0.14963429 0.11805391 -456.78781 0 1495400 -456.78781 -456.78781 -9.5111558e-05 3.876516e-05 0.00037881945 -0.00070291928 -456.78781 0 1495496 -456.78781 -456.78781 -0.00022499881 -0.00013402073 -0.0004303444 -0.0001106313 -456.78781 0 Loop time of 5.2047 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 = -456.787691115 -456.787812746 -456.787812746 Force two-norm initial, final = 0.580691 4.17473e-07 Force max component initial, final = 0.431889 3.51853e-07 Final line search alpha, max atom move = 1 3.51853e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5073 | 4.5073 | 4.5073 | 0.0 | 86.60 Neigh | 0.047227 | 0.047227 | 0.047227 | 0.0 | 0.91 Comm | 0.12351 | 0.12351 | 0.12351 | 0.0 | 2.37 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.02 Other | | 0.5253 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495496 -456.76239 -456.76239 16.136922 -693.8564 553.83458 188.43259 -456.76239 0 1495500 -456.7626 -456.7626 -38.219328 -300.82729 165.58565 20.58366 -456.7626 0 1495600 -456.76266 -456.76266 -1.3432085 -2.0540164 -1.737804 -0.237805 -456.76266 0 1495700 -456.76266 -456.76266 0.93581423 1.465357 0.069063707 1.273022 -456.76266 0 1495800 -456.76266 -456.76266 -0.00054907244 0.63048076 -0.12753779 -0.50459018 -456.76266 0 1495900 -456.76266 -456.76266 0.0060384097 0.021926621 0.016962233 -0.020773625 -456.76266 0 1496000 -456.76266 -456.76266 4.6628964e-05 -3.0951977e-05 9.699592e-05 7.384295e-05 -456.76266 0 1496076 -456.76266 -456.76266 3.4579618e-05 4.0813692e-05 2.8816816e-05 3.4108345e-05 -456.76266 0 Loop time of 5.53085 on 1 procs for 580 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 = -456.762385259 -456.762662993 -456.762662993 Force two-norm initial, final = 0.745858 5.25245e-08 Force max component initial, final = 0.567426 3.33869e-08 Final line search alpha, max atom move = 1 3.33869e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5344 | 4.5344 | 4.5344 | 0.0 | 81.98 Neigh | 0.10724 | 0.10724 | 0.10724 | 0.0 | 1.94 Comm | 0.047903 | 0.047903 | 0.047903 | 0.0 | 0.87 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.02 Other | | 0.8399 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496076 -456.70682 -456.70682 14.646328 -948.63328 527.10258 465.46969 -456.70682 0 1496100 -456.70763 -456.70763 -4.5865641 4.6432522 -17.477165 -0.92577887 -456.70763 0 1496200 -456.70768 -456.70768 -0.72796936 3.5160874 -2.3194513 -3.3805442 -456.70768 0 1496300 -456.70768 -456.70768 0.3877551 -0.71911792 -1.0999126 2.9822958 -456.70768 0 1496400 -456.70768 -456.70768 1.0043847 1.940805 0.23641085 0.83593836 -456.70768 0 1496500 -456.70768 -456.70768 0.057957173 -0.063344985 0.1092865 0.12793001 -456.70768 0 1496600 -456.70768 -456.70768 0.0073342854 -0.0090463602 0.017259807 0.013789409 -456.70768 0 1496700 -456.70768 -456.70768 0.0015210153 -0.0016919306 0.0032688895 0.002986087 -456.70768 0 1496735 -456.70768 -456.70768 -0.00031401697 0.00055006186 0.00027667873 -0.0017687915 -456.70768 0 Loop time of 6.36634 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 = -456.706824236 -456.707683413 -456.707683413 Force two-norm initial, final = 0.977307 1.58469e-06 Force max component initial, final = 0.775787 1.44633e-06 Final line search alpha, max atom move = 1 1.44633e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1974 | 5.1974 | 5.1974 | 0.0 | 81.64 Neigh | 0.15612 | 0.15612 | 0.15612 | 0.0 | 2.45 Comm | 0.31887 | 0.31887 | 0.31887 | 0.0 | 5.01 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0013416 | 0.0013416 | 0.0013416 | 0.0 | 0.02 Other | | 0.6923 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496735 -456.77572 -456.77572 -76.017443 72.859557 275.96945 -576.88133 -456.77572 0 1496800 -456.77668 -456.77668 3.8961777 -4.4783435 -2.1797914 18.346668 -456.77668 0 1496900 -456.77669 -456.77669 3.0652896 0.95262988 6.1421891 2.1010497 -456.77669 0 1497000 -456.7767 -456.7767 -0.33989898 -1.134077 -0.65490685 0.76928693 -456.7767 0 1497100 -456.7767 -456.7767 -0.0034779886 -0.035454741 -0.052006198 0.077026973 -456.7767 0 1497200 -456.7767 -456.7767 0.0054122731 0.0042172962 0.0070202348 0.0049992882 -456.7767 0 1497300 -456.7767 -456.7767 0.0002807664 -0.00030473703 -0.00030000817 0.0014470444 -456.7767 0 1497400 -456.7767 -456.7767 9.2360871e-05 -0.00011946061 0.00029040209 0.00010614113 -456.7767 0 1497500 -456.7767 -456.7767 7.0204996e-06 6.6269337e-06 -5.9000825e-07 1.5024573e-05 -456.7767 0 1497524 -456.7767 -456.7767 -7.1397201e-08 -1.3769189e-07 3.8803689e-09 -8.0380077e-08 -456.7767 0 Loop time of 7.58697 on 1 procs for 789 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 = -456.775722717 -456.776695225 -456.776695225 Force two-norm initial, final = 0.555261 1.30817e-10 Force max component initial, final = 0.471776 1.12598e-10 Final line search alpha, max atom move = 1 1.12598e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.209 | 6.209 | 6.209 | 0.0 | 81.84 Neigh | 0.20273 | 0.20273 | 0.20273 | 0.0 | 2.67 Comm | 0.40254 | 0.40254 | 0.40254 | 0.0 | 5.31 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0015922 | 0.0015922 | 0.0015922 | 0.0 | 0.02 Other | | 0.7708 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497524 -456.70928 -456.70928 72.642355 -937.2192 581.41036 573.7359 -456.70928 0 1497600 -456.71039 -456.71039 3.9539407 -23.037907 10.919618 23.980111 -456.71039 0 1497700 -456.7104 -456.7104 -0.33050786 -1.9778833 -0.23462366 1.2209834 -456.7104 0 1497800 -456.7104 -456.7104 -0.50834446 -0.6688188 -0.32120955 -0.53500505 -456.7104 0 1497900 -456.7104 -456.7104 0.68907818 0.27946369 0.88149223 0.90627861 -456.7104 0 1497986 -456.7104 -456.7104 -0.0008419901 -0.014346293 0.025092315 -0.013271992 -456.7104 0 Loop time of 4.54579 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 = -456.709275054 -456.710401377 -456.710401377 Force two-norm initial, final = 1.03207 2.78525e-05 Force max component initial, final = 0.766425 2.05154e-05 Final line search alpha, max atom move = 1 2.05154e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6876 | 3.6876 | 3.6876 | 0.0 | 81.12 Neigh | 0.25496 | 0.25496 | 0.25496 | 0.0 | 5.61 Comm | 0.16571 | 0.16571 | 0.16571 | 0.0 | 3.65 Output | 0.020573 | 0.020573 | 0.020573 | 0.0 | 0.45 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.02 Other | | 0.416 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497986 -456.63025 -456.63025 165.35105 -850.42259 582.77658 763.69915 -456.63025 0 1498000 -456.63157 -456.63157 8.9838689 39.682729 -9.8696829 -2.8614392 -456.63157 0 1498100 -456.6318 -456.6318 -15.307245 -27.635227 -18.21224 -0.074268335 -456.6318 0 1498200 -456.63181 -456.63181 3.0038425 -0.89834637 12.643312 -2.7334383 -456.63181 0 1498300 -456.63181 -456.63181 -0.13878452 0.06221972 0.0091572667 -0.48773055 -456.63181 0 1498400 -456.63181 -456.63181 0.025821295 -0.12384597 0.046193398 0.15511646 -456.63181 0 1498500 -456.63181 -456.63181 0.0016418932 -0.0015764184 0.00049447887 0.0060076191 -456.63181 0 1498541 -456.63181 -456.63181 -0.0010699033 0.0010244262 -0.0032307763 -0.0010033598 -456.63181 0 Loop time of 5.72396 on 1 procs for 555 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 = -456.630254404 -456.631807095 -456.631807095 Force two-norm initial, final = 1.07033 2.89861e-06 Force max component initial, final = 0.695476 2.64179e-06 Final line search alpha, max atom move = 1 2.64179e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5227 | 4.5227 | 4.5227 | 0.0 | 79.01 Neigh | 0.50172 | 0.50172 | 0.50172 | 0.0 | 8.77 Comm | 0.2313 | 0.2313 | 0.2313 | 0.0 | 4.04 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.021466 | 0.021466 | 0.021466 | 0.0 | 0.38 Other | | 0.4466 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498541 -456.54992 -456.54992 203.48821 -683.51068 506.54555 787.42976 -456.54992 0 1498600 -456.55143 -456.55143 -13.719343 -40.548988 16.215585 -16.824626 -456.55143 0 1498700 -456.55147 -456.55147 -0.41522842 0.17757647 -3.0322018 1.60894 -456.55147 0 1498800 -456.55147 -456.55147 0.35524293 1.0952029 1.186291 -1.2157651 -456.55147 0 1498900 -456.55147 -456.55147 -0.039548054 0.051278707 -0.095011453 -0.074911416 -456.55147 0 1499000 -456.55147 -456.55147 -4.2808829e-06 5.7379174e-05 -1.6971595e-05 -5.3250228e-05 -456.55147 0 1499078 -456.55147 -456.55147 -2.7696201e-07 5.9058204e-07 -2.1124507e-06 6.9098262e-07 -456.55147 0 Loop time of 5.24033 on 1 procs for 537 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.549923809 -456.55147003 -456.55147003 Force two-norm initial, final = 0.972312 3.159e-09 Force max component initial, final = 0.644023 1.72763e-09 Final line search alpha, max atom move = 1 1.72763e-09 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4428 | 4.4428 | 4.4428 | 0.0 | 84.78 Neigh | 0.15467 | 0.15467 | 0.15467 | 0.0 | 2.95 Comm | 0.14472 | 0.14472 | 0.14472 | 0.0 | 2.76 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.0011153 | 0.0011153 | 0.0011153 | 0.0 | 0.02 Other | | 0.4968 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499078 -456.47799 -456.47799 155.36452 -616.8133 376.73697 706.16988 -456.47799 0 1499100 -456.47911 -456.47911 -40.947012 -21.885719 -41.119306 -59.836009 -456.47911 0 1499200 -456.4792 -456.4792 1.6704449 2.2797225 0.88223409 1.8493782 -456.4792 0 1499300 -456.4792 -456.4792 -0.31250587 -0.38206256 -0.54868717 -0.0067678833 -456.4792 0 1499400 -456.4792 -456.4792 0.0033256123 0.0061310591 -0.0031817848 0.0070275628 -456.4792 0 1499500 -456.4792 -456.4792 5.0087002e-08 -1.0593914e-05 9.3151838e-06 1.4289915e-06 -456.4792 0 1499533 -456.4792 -456.4792 -3.146589e-07 -9.7395271e-07 -9.7364835e-07 1.0036244e-06 -456.4792 0 Loop time of 4.47665 on 1 procs for 455 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 = -456.477988473 -456.479201055 -456.479201055 Force two-norm initial, final = 0.848427 1.40215e-09 Force max component initial, final = 0.577631 8.20869e-10 Final line search alpha, max atom move = 1 8.20869e-10 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6561 | 3.6561 | 3.6561 | 0.0 | 81.67 Neigh | 0.10983 | 0.10983 | 0.10983 | 0.0 | 2.45 Comm | 0.24219 | 0.24219 | 0.24219 | 0.0 | 5.41 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.017219 | 0.017219 | 0.017219 | 0.0 | 0.38 Other | | 0.4511 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499533 -456.42036 -456.42036 -0.61967107 -563.71914 262.59682 299.26331 -456.42036 0 1499600 -456.42097 -456.42097 6.2727741 9.1182204 -1.9055691 11.605671 -456.42097 0 1499700 -456.42098 -456.42098 0.91210688 -1.3248452 2.8516808 1.2094851 -456.42098 0 1499800 -456.42098 -456.42098 2.024294 3.2570875 0.74755682 2.0682377 -456.42098 0 1499900 -456.42098 -456.42098 1.7039059 1.0483535 1.9586656 2.1046986 -456.42098 0 1500000 -456.42098 -456.42098 -0.83343987 -0.60243412 -0.88152251 -1.016363 -456.42098 0 1500100 -456.42098 -456.42098 0.0031229463 0.0044723622 0.014721045 -0.0098245681 -456.42098 0 1500200 -456.42098 -456.42098 2.2429181e-06 1.5660109e-06 1.5642519e-06 3.5984915e-06 -456.42098 0 1500300 -456.42098 -456.42098 -3.2127288e-08 5.0668202e-09 -8.444443e-09 -9.3004241e-08 -456.42098 0 1500366 -456.42098 -456.42098 -1.081225e-08 -1.1720634e-08 -2.3481678e-08 2.7655633e-09 -456.42098 0 Loop time of 8.08326 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.420361896 -456.420983692 -456.420983692 Force two-norm initial, final = 0.582389 2.34437e-11 Force max component initial, final = 0.461153 1.92076e-11 Final line search alpha, max atom move = 1 1.92076e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6316 | 6.6316 | 6.6316 | 0.0 | 82.04 Neigh | 0.28734 | 0.28734 | 0.28734 | 0.0 | 3.55 Comm | 0.26663 | 0.26663 | 0.26663 | 0.0 | 3.30 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.0017369 | 0.0017369 | 0.0017369 | 0.0 | 0.02 Other | | 0.8955 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500366 -456.38057 -456.38057 56.848198 -322.98181 195.45411 298.0723 -456.38057 0 1500400 -456.38087 -456.38087 19.00674 27.373525 55.651188 -26.004494 -456.38087 0 1500500 -456.38089 -456.38089 0.62296439 1.048508 1.8268607 -1.0064756 -456.38089 0 1500600 -456.38089 -456.38089 -0.71639634 -0.14721332 -0.49400102 -1.5079747 -456.38089 0 1500700 -456.38089 -456.38089 -0.58024363 -0.48780527 -0.70060325 -0.55232238 -456.38089 0 1500800 -456.38089 -456.38089 0.17350732 0.25658019 -0.16311493 0.42705669 -456.38089 0 1500900 -456.38089 -456.38089 0.66825159 -0.0087003057 1.0377788 0.97567628 -456.38089 0 1501000 -456.38089 -456.38089 0.15074965 0.049031891 0.25419013 0.14902693 -456.38089 0 1501100 -456.38089 -456.38089 -0.067723756 -0.015048015 -0.10658124 -0.081542016 -456.38089 0 1501150 -456.38089 -456.38089 -0.012449281 -0.17243745 0.042866073 0.092223539 -456.38089 0 Loop time of 7.54625 on 1 procs for 784 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 = -456.380572665 -456.380886848 -456.380886848 Force two-norm initial, final = 0.406739 0.000164378 Force max component initial, final = 0.264223 0.000141087 Final line search alpha, max atom move = 1 0.000141087 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2853 | 6.2853 | 6.2853 | 0.0 | 83.29 Neigh | 0.21038 | 0.21038 | 0.21038 | 0.0 | 2.79 Comm | 0.25479 | 0.25479 | 0.25479 | 0.0 | 3.38 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0015492 | 0.0015492 | 0.0015492 | 0.0 | 0.02 Other | | 0.7939 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501150 -456.36169 -456.36169 -81.568855 -173.96967 6.313934 -77.050824 -456.36169 0 1501200 -456.36173 -456.36173 -6.8869911 -15.649318 -0.38730715 -4.6243483 -456.36173 0 1501300 -456.36173 -456.36173 0.29819452 0.42840242 0.3325787 0.13360244 -456.36173 0 1501400 -456.36173 -456.36173 0.51938792 -0.02301119 0.8692569 0.71191804 -456.36173 0 1501500 -456.36173 -456.36173 -0.0034547707 -0.003472415 -0.0011920839 -0.0056998132 -456.36173 0 1501600 -456.36173 -456.36173 -1.1535359e-07 -1.1014282e-07 -1.2095896e-07 -1.1495899e-07 -456.36173 0 1501700 -456.36173 -456.36173 -9.2885382e-09 3.7791435e-08 7.1974541e-09 -7.2854504e-08 -456.36173 0 1501745 -456.36173 -456.36173 -1.1229417e-08 1.9741898e-09 -3.1474539e-08 -4.1879006e-09 -456.36173 0 Loop time of 5.5422 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 = -456.361691721 -456.361725972 -456.361725972 Force two-norm initial, final = 0.15977 2.92054e-11 Force max component initial, final = 0.142325 2.57478e-11 Final line search alpha, max atom move = 1 2.57478e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8638 | 4.8638 | 4.8638 | 0.0 | 87.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19706 | 0.19706 | 0.19706 | 0.0 | 3.56 Output | 0.016513 | 0.016513 | 0.016513 | 0.0 | 0.30 Modify | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.02 Other | | 0.4636 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501745 -456.36584 -456.36584 -162.85587 -83.31695 -107.36512 -297.88553 -456.36584 0 1501800 -456.36594 -456.36594 7.4721692 -9.3845019 -16.699929 48.500938 -456.36594 0 1501900 -456.36595 -456.36595 0.83098188 1.5367549 -0.18208281 1.1382735 -456.36595 0 1502000 -456.36595 -456.36595 0.014274446 -0.027936625 0.038006613 0.032753351 -456.36595 0 1502100 -456.36595 -456.36595 0.0068657552 0.0071278192 0.007123147 0.0063462993 -456.36595 0 1502137 -456.36595 -456.36595 -0.00029268135 0.0055241055 -0.001055255 -0.0053468946 -456.36595 0 Loop time of 3.84498 on 1 procs for 392 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 = -456.365844451 -456.365946632 -456.365946632 Force two-norm initial, final = 0.270559 6.54968e-06 Force max component initial, final = 0.24369 4.51875e-06 Final line search alpha, max atom move = 1 4.51875e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2284 | 3.2284 | 3.2284 | 0.0 | 83.96 Neigh | 0.14384 | 0.14384 | 0.14384 | 0.0 | 3.74 Comm | 0.17289 | 0.17289 | 0.17289 | 0.0 | 4.50 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.02 Other | | 0.2989 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502137 -456.39293 -456.39293 -116.79288 147.7661 -145.33955 -352.80521 -456.39293 0 1502200 -456.39317 -456.39317 20.396654 22.030267 35.261681 3.8980129 -456.39317 0 1502300 -456.39318 -456.39318 0.015175119 0.050500138 -0.20910138 0.2041266 -456.39318 0 1502400 -456.39318 -456.39318 0.0032547267 0.015996927 -0.0015545651 -0.0046781816 -456.39318 0 1502462 -456.39318 -456.39318 0.002121904 0.003767164 -0.0028930735 0.0054916214 -456.39318 0 Loop time of 3.25411 on 1 procs for 325 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.392927156 -456.393175558 -456.393175558 Force two-norm initial, final = 0.344877 6.35964e-06 Force max component initial, final = 0.288592 4.49217e-06 Final line search alpha, max atom move = 1 4.49217e-06 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6411 | 2.6411 | 2.6411 | 0.0 | 81.16 Neigh | 0.30836 | 0.30836 | 0.30836 | 0.0 | 9.48 Comm | 0.039297 | 0.039297 | 0.039297 | 0.0 | 1.21 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.02 Other | | 0.2646 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502462 -456.44035 -456.44035 -95.901862 435.5659 -252.83351 -470.43797 -456.44035 0 1502500 -456.44111 -456.44111 -76.17249 -23.627721 -215.38945 10.499703 -456.44111 0 1502600 -456.44121 -456.44121 4.2036341 26.307763 -19.07294 5.376079 -456.44121 0 1502700 -456.44122 -456.44122 1.8996172 -1.1869278 3.3193008 3.5664787 -456.44122 0 1502800 -456.44122 -456.44122 -0.7733561 -0.30334986 -0.3176082 -1.6991102 -456.44122 0 1502900 -456.44122 -456.44122 -0.036910195 -0.013251905 -0.051363278 -0.046115402 -456.44122 0 1502998 -456.44122 -456.44122 -0.0028014345 -0.0048835888 -0.0015904206 -0.0019302942 -456.44122 0 Loop time of 5.3636 on 1 procs for 536 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 = -456.440352348 -456.441218245 -456.441218245 Force two-norm initial, final = 0.578665 1.2773e-05 Force max component initial, final = 0.384787 3.99337e-06 Final line search alpha, max atom move = 1 3.99337e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1809 | 4.1809 | 4.1809 | 0.0 | 77.95 Neigh | 0.26482 | 0.26482 | 0.26482 | 0.0 | 4.94 Comm | 0.1869 | 0.1869 | 0.1869 | 0.0 | 3.48 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.02 Other | | 0.7297 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502998 -456.5048 -456.5048 -66.418264 697.48711 -287.1758 -609.56611 -456.5048 0 1503000 -456.50497 -456.50497 -144.16391 -223.92169 -53.917003 -154.65304 -456.50497 0 1503100 -456.50577 -456.50577 3.8959636 2.8693746 3.8902334 4.9282827 -456.50577 0 1503200 -456.50577 -456.50577 0.39036472 1.111947 0.45775622 -0.39860904 -456.50577 0 1503300 -456.50577 -456.50577 0.11561552 0.066965454 0.82189716 -0.54201606 -456.50577 0 1503400 -456.50577 -456.50577 -0.50301781 -0.50866466 -0.5015396 -0.49884918 -456.50577 0 1503500 -456.50577 -456.50577 -0.13111001 -0.08378441 -0.034279326 -0.27526629 -456.50577 0 1503600 -456.50577 -456.50577 0.0039048919 0.0038413386 0.0037933023 0.0040800347 -456.50577 0 1503700 -456.50577 -456.50577 5.9912039e-06 1.142805e-06 6.3494565e-06 1.048135e-05 -456.50577 0 1503728 -456.50577 -456.50577 -1.1581943e-06 -3.2475204e-06 -2.5625104e-06 2.3354479e-06 -456.50577 0 Loop time of 7.18724 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 = -456.504799915 -456.505772982 -456.505772982 Force two-norm initial, final = 0.810868 6.51514e-09 Force max component initial, final = 0.570432 2.65518e-09 Final line search alpha, max atom move = 1 2.65518e-09 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9587 | 5.9587 | 5.9587 | 0.0 | 82.91 Neigh | 0.28911 | 0.28911 | 0.28911 | 0.0 | 4.02 Comm | 0.28205 | 0.28205 | 0.28205 | 0.0 | 3.92 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.0014744 | 0.0014744 | 0.0014744 | 0.0 | 0.02 Other | | 0.6556 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503728 -456.58078 -456.58078 -311.94166 547.00818 -472.87859 -1009.9546 -456.58078 0 1503800 -456.58259 -456.58259 4.5953835 19.777625 0.52422018 -6.5156943 -456.58259 0 1503900 -456.58265 -456.58265 0.69552359 -0.43153261 7.6732925 -5.1551891 -456.58265 0 1504000 -456.58266 -456.58266 -1.9757623 1.3564986 -7.7548651 0.47107954 -456.58266 0 1504100 -456.58266 -456.58266 2.3863979 0.86519629 3.0042041 3.2897933 -456.58266 0 1504200 -456.58266 -456.58266 0.10289016 0.10694138 0.05859418 0.1431349 -456.58266 0 1504285 -456.58266 -456.58266 -0.028194724 -0.0023433133 -0.031630207 -0.050610651 -456.58266 0 Loop time of 5.66146 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 = -456.580782788 -456.58265957 -456.58265957 Force two-norm initial, final = 1.0385 4.97099e-05 Force max component initial, final = 0.825942 4.13927e-05 Final line search alpha, max atom move = 1 4.13927e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5128 | 4.5128 | 4.5128 | 0.0 | 79.71 Neigh | 0.29107 | 0.29107 | 0.29107 | 0.0 | 5.14 Comm | 0.28274 | 0.28274 | 0.28274 | 0.0 | 4.99 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.02 Other | | 0.5736 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504285 -456.66074 -456.66074 -95.496916 899.77696 -507.2267 -679.04101 -456.66074 0 1504300 -456.662 -456.662 -170.31398 -102.8551 -280.23895 -127.84789 -456.662 0 1504400 -456.66217 -456.66217 9.4288001 6.532202 11.392864 10.361334 -456.66217 0 1504500 -456.66217 -456.66217 2.62304 -0.64364638 3.1583807 5.3543857 -456.66217 0 1504600 -456.66217 -456.66217 0.90730165 -0.9435181 2.3456598 1.3197632 -456.66217 0 1504700 -456.66217 -456.66217 0.10622848 0.12967335 -0.039114646 0.22812673 -456.66217 0 1504761 -456.66217 -456.66217 -0.002058933 0.016657238 -0.00080542411 -0.022028613 -456.66217 0 Loop time of 4.85164 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 = -456.660736079 -456.662174208 -456.662174208 Force two-norm initial, final = 1.03142 2.27828e-05 Force max component initial, final = 0.735703 1.8014e-05 Final line search alpha, max atom move = 1 1.8014e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6859 | 3.6859 | 3.6859 | 0.0 | 75.97 Neigh | 0.36674 | 0.36674 | 0.36674 | 0.0 | 7.56 Comm | 0.24088 | 0.24088 | 0.24088 | 0.0 | 4.96 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.02138 | 0.02138 | 0.02138 | 0.0 | 0.44 Other | | 0.5366 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 68 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504761 -456.73424 -456.73424 -145.87601 855.65511 -598.22198 -695.06114 -456.73424 0 1504800 -456.73565 -456.73565 -21.029414 -58.043749 3.2175999 -8.2620939 -456.73565 0 1504900 -456.73577 -456.73577 2.6734286 0.84668953 1.8653891 5.308207 -456.73577 0 1505000 -456.73577 -456.73577 -1.3441847 -2.4768836 -0.98143762 -0.57423306 -456.73577 0 1505100 -456.73577 -456.73577 0.51653403 0.3546716 0.91170647 0.28322402 -456.73577 0 1505200 -456.73577 -456.73577 0.0022650996 0.0067554746 -0.0028680484 0.0029078724 -456.73577 0 1505300 -456.73577 -456.73577 7.36361e-05 5.6498128e-05 5.247027e-05 0.0001119399 -456.73577 0 1505400 -456.73577 -456.73577 -1.713947e-06 8.1402151e-06 8.3433295e-07 -1.4116389e-05 -456.73577 0 1505500 -456.73577 -456.73577 -8.0798756e-08 2.6941066e-07 -3.632331e-07 -1.4857383e-07 -456.73577 0 1505600 -456.73577 -456.73577 3.6291684e-09 3.1659479e-08 -3.1583992e-09 -1.7613575e-08 -456.73577 0 1505649 -456.73577 -456.73577 1.771204e-09 2.4669556e-09 3.9528079e-09 -1.1061516e-09 -456.73577 0 Loop time of 8.6688 on 1 procs for 888 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.734244148 -456.73577035 -456.73577035 Force two-norm initial, final = 1.04371 5.25372e-12 Force max component initial, final = 0.699583 3.23221e-12 Final line search alpha, max atom move = 1 3.23221e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3692 | 7.3692 | 7.3692 | 0.0 | 85.01 Neigh | 0.31661 | 0.31661 | 0.31661 | 0.0 | 3.65 Comm | 0.32259 | 0.32259 | 0.32259 | 0.0 | 3.72 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.0018172 | 0.0018172 | 0.0018172 | 0.0 | 0.02 Other | | 0.6582 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505649 -456.7917 -456.7917 -81.381516 904.34999 -620.70018 -527.79436 -456.7917 0 1505700 -456.79258 -456.79258 -49.25215 -13.425573 -68.404501 -65.926377 -456.79258 0 1505800 -456.79262 -456.79262 -1.4595028 -0.79594123 -3.4502986 -0.13226849 -456.79262 0 1505900 -456.79262 -456.79262 0.46878974 0.97451076 -1.4333316 1.86519 -456.79262 0 1506000 -456.79262 -456.79262 -0.50929979 -0.32217305 -0.47803565 -0.72769067 -456.79262 0 1506100 -456.79262 -456.79262 -0.044162536 -0.054910445 -0.012510036 -0.065067129 -456.79262 0 1506192 -456.79262 -456.79262 4.0250918e-06 -8.6955803e-06 7.0245474e-06 1.3746308e-05 -456.79262 0 Loop time of 5.36446 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.791698375 -456.79261706 -456.79261706 Force two-norm initial, final = 1.00605 3.43134e-08 Force max component initial, final = 0.739305 1.12388e-08 Final line search alpha, max atom move = 1 1.12388e-08 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7009 | 4.7009 | 4.7009 | 0.0 | 87.63 Neigh | 0.15548 | 0.15548 | 0.15548 | 0.0 | 2.90 Comm | 0.18968 | 0.18968 | 0.18968 | 0.0 | 3.54 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.02 Other | | 0.3172 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506192 -456.82006 -456.82006 -54.38241 769.16764 -666.65448 -265.66038 -456.82006 0 1506200 -456.82037 -456.82037 -14.091367 -38.695386 -6.2008308 2.6221145 -456.82037 0 1506300 -456.82044 -456.82044 1.7903644 5.6251188 -0.084772522 -0.16925313 -456.82044 0 1506400 -456.82044 -456.82044 -0.60006474 -0.79343357 -0.15401932 -0.85274132 -456.82044 0 1506500 -456.82044 -456.82044 0.29920582 -0.38248274 0.43990965 0.84019054 -456.82044 0 1506600 -456.82044 -456.82044 0.0033223667 0.0034551134 0.0039120713 0.0025999155 -456.82044 0 1506700 -456.82044 -456.82044 0.00026773594 0.00028584974 9.9204019e-05 0.00041815406 -456.82044 0 1506800 -456.82044 -456.82044 3.7412973e-07 1.7210923e-06 -6.0002574e-07 1.3226431e-09 -456.82044 0 1506833 -456.82044 -456.82044 -3.1446924e-09 -2.1833631e-10 1.6977132e-09 -1.0913454e-08 -456.82044 0 Loop time of 6.172 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 = -456.820062404 -456.82043843 -456.82043843 Force two-norm initial, final = 0.863383 2.05073e-11 Force max component initial, final = 0.628763 8.9217e-12 Final line search alpha, max atom move = 1 8.9217e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9954 | 4.9954 | 4.9954 | 0.0 | 80.94 Neigh | 0.10213 | 0.10213 | 0.10213 | 0.0 | 1.65 Comm | 0.3003 | 0.3003 | 0.3003 | 0.0 | 4.87 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.0012696 | 0.0012696 | 0.0012696 | 0.0 | 0.02 Other | | 0.7726 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506833 -456.81029 -456.81029 -10.97034 580.60492 -700.24128 86.725334 -456.81029 0 1506900 -456.81048 -456.81048 2.0898614 2.3349979 2.1276607 1.8069257 -456.81048 0 1507000 -456.81049 -456.81049 -0.25577924 -1.1848403 0.95356679 -0.5360642 -456.81049 0 1507100 -456.81049 -456.81049 -0.038928374 0.32702853 -0.21717461 -0.22663904 -456.81049 0 1507200 -456.81049 -456.81049 -0.073925755 -0.20977243 -0.22183942 0.20983458 -456.81049 0 1507300 -456.81049 -456.81049 -0.0026165737 0.1389477 -0.18428736 0.037489943 -456.81049 0 1507400 -456.81049 -456.81049 0.011469219 0.0055814904 0.010582609 0.018243559 -456.81049 0 1507416 -456.81049 -456.81049 -0.0034138198 0.0155704 -0.026702587 0.00089072732 -456.81049 0 Loop time of 5.58722 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 = -456.810291464 -456.810487251 -456.810487251 Force two-norm initial, final = 0.748112 2.55777e-05 Force max component initial, final = 0.5724 2.18337e-05 Final line search alpha, max atom move = 1 2.18337e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3401 | 4.3401 | 4.3401 | 0.0 | 77.68 Neigh | 0.069481 | 0.069481 | 0.069481 | 0.0 | 1.24 Comm | 0.2634 | 0.2634 | 0.2634 | 0.0 | 4.71 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0011804 | 0.0011804 | 0.0011804 | 0.0 | 0.02 Other | | 0.9128 | | | 16.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507416 -456.75545 -456.75545 110.44976 462.47486 -653.9036 522.77804 -456.75545 0 1507500 -456.75626 -456.75626 6.9977419 0.8570099 11.505632 8.6305837 -456.75626 0 1507600 -456.75627 -456.75627 0.58056114 0.44064023 0.42430894 0.87673424 -456.75627 0 1507700 -456.75627 -456.75627 -0.022936147 0.1895251 -0.055882946 -0.2024506 -456.75627 0 1507800 -456.75627 -456.75627 -0.13819216 -0.16891903 -0.12168746 -0.12396998 -456.75627 0 1507803 -456.75627 -456.75627 -0.074215867 -0.13654825 -0.044810358 -0.041288989 -456.75627 0 Loop time of 3.88927 on 1 procs for 387 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.755453899 -456.756266295 -456.756266295 Force two-norm initial, final = 0.796433 0.000122986 Force max component initial, final = 0.534519 0.000111605 Final line search alpha, max atom move = 1 0.000111605 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4035 | 3.4035 | 3.4035 | 0.0 | 87.51 Neigh | 0.28169 | 0.28169 | 0.28169 | 0.0 | 7.24 Comm | 0.043381 | 0.043381 | 0.043381 | 0.0 | 1.12 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.02 Other | | 0.1597 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507803 -456.65401 -456.65401 237.23698 202.10988 -478.1164 987.71746 -456.65401 0 1507900 -456.65641 -456.65641 0.76178894 -26.920642 27.912777 1.293232 -456.65641 0 1508000 -456.65643 -456.65643 0.84311736 1.1231635 1.541367 -0.1351784 -456.65643 0 1508100 -456.65643 -456.65643 0.0014930675 0.028734211 -0.0056059776 -0.018649031 -456.65643 0 1508200 -456.65643 -456.65643 -0.0022303119 -0.01049842 -0.012442698 0.016250183 -456.65643 0 1508300 -456.65643 -456.65643 -6.5484651e-05 -0.00010963114 -0.00012564744 3.8824624e-05 -456.65643 0 1508400 -456.65643 -456.65643 -1.1966627e-08 -7.953904e-09 -1.3505456e-08 -1.444052e-08 -456.65643 0 1508498 -456.65643 -456.65643 6.464337e-09 -2.1427135e-09 2.5528441e-08 -3.9927161e-09 -456.65643 0 Loop time of 6.76488 on 1 procs for 695 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 = -456.65400795 -456.656425228 -456.656425228 Force two-norm initial, final = 0.953926 2.25398e-11 Force max component initial, final = 0.807439 2.08753e-11 Final line search alpha, max atom move = 1 2.08753e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4805 | 5.4805 | 5.4805 | 0.0 | 81.01 Neigh | 0.22355 | 0.22355 | 0.22355 | 0.0 | 3.30 Comm | 0.24662 | 0.24662 | 0.24662 | 0.0 | 3.65 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.00 Modify | 0.021829 | 0.021829 | 0.021829 | 0.0 | 0.32 Other | | 0.7921 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4794 ave 4794 max 4794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508498 -456.51021 -456.51021 264.55638 -82.628712 -528.04553 1404.3434 -456.51021 0 1508500 -456.51063 -456.51063 329.46053 411.59724 548.96991 27.814435 -456.51063 0 1508600 -456.51524 -456.51524 -20.875919 -38.935475 -17.224522 -6.4677601 -456.51524 0 1508700 -456.51526 -456.51526 -7.2141423 3.1930018 -0.22106345 -24.614365 -456.51526 0 1508800 -456.51526 -456.51526 -4.9484209 -3.2966664 -8.7637369 -2.7848594 -456.51526 0 1508900 -456.51526 -456.51526 0.010890526 0.023726333 -0.075467954 0.0844132 -456.51526 0 1508973 -456.51526 -456.51526 -0.00091186914 -0.00058480992 0.0031453755 -0.005296173 -456.51526 0 Loop time of 4.94383 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 = -456.510208097 -456.515261207 -456.515261207 Force two-norm initial, final = 1.28937 9.92032e-06 Force max component initial, final = 1.14818 4.32911e-06 Final line search alpha, max atom move = 1 4.32911e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9554 | 3.9554 | 3.9554 | 0.0 | 80.01 Neigh | 0.38782 | 0.38782 | 0.38782 | 0.0 | 7.84 Comm | 0.19771 | 0.19771 | 0.19771 | 0.0 | 4.00 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.02 Other | | 0.4018 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508973 -456.33431 -456.33431 401.78902 -226.47428 -340.36839 1772.2097 -456.33431 0 1509000 -456.3409 -456.3409 -62.904902 -53.246464 -70.050176 -65.418067 -456.3409 0 1509100 -456.34151 -456.34151 3.2899688 11.953026 -19.092957 17.009837 -456.34151 0 1509200 -456.34156 -456.34156 0.49591275 -0.13419625 -1.5260531 3.1479876 -456.34156 0 1509300 -456.34157 -456.34157 2.125917 -0.26994321 4.6413043 2.0063898 -456.34157 0 1509400 -456.34157 -456.34157 -1.3641624 -1.554571 -1.2995205 -1.2383958 -456.34157 0 1509500 -456.34157 -456.34157 0.069649886 0.2393859 0.0020572528 -0.032493493 -456.34157 0 1509552 -456.34157 -456.34157 0.004243603 0.0087894042 0.0038092493 0.00013215548 -456.34157 0 Loop time of 5.96969 on 1 procs for 579 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 = -456.334311539 -456.341566173 -456.341566173 Force two-norm initial, final = 1.5659 1.78074e-05 Force max component initial, final = 1.44925 7.19089e-06 Final line search alpha, max atom move = 1 7.19089e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.926 | 4.926 | 4.926 | 0.0 | 82.52 Neigh | 0.38508 | 0.38508 | 0.38508 | 0.0 | 6.45 Comm | 0.17535 | 0.17535 | 0.17535 | 0.0 | 2.94 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.02 Other | | 0.4819 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509552 -456.13904 -456.13904 512.52368 -295.33722 -256.35602 2089.2643 -456.13904 0 1509600 -456.14796 -456.14796 26.085942 40.951837 7.1045344 30.201453 -456.14796 0 1509700 -456.1483 -456.1483 11.811647 19.269441 12.692873 3.4726251 -456.1483 0 1509800 -456.1483 -456.1483 -0.66321802 -1.8156 -0.61986665 0.44581261 -456.1483 0 1509900 -456.1483 -456.1483 -0.10454179 -0.087063612 -0.14924594 -0.07731581 -456.1483 0 1510000 -456.1483 -456.1483 -0.0017238934 -0.0019474384 -0.0011721445 -0.0020520974 -456.1483 0 1510027 -456.1483 -456.1483 8.2388109e-05 0.00042751328 0.00045500549 -0.00063535445 -456.1483 0 Loop time of 4.80203 on 1 procs for 475 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 = -456.139035743 -456.148304341 -456.148304341 Force two-norm initial, final = 1.82571 7.82273e-07 Force max component initial, final = 1.70903 5.19625e-07 Final line search alpha, max atom move = 1 5.19625e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9611 | 3.9611 | 3.9611 | 0.0 | 82.49 Neigh | 0.34439 | 0.34439 | 0.34439 | 0.0 | 7.17 Comm | 0.20409 | 0.20409 | 0.20409 | 0.0 | 4.25 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.02 Other | | 0.2913 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510027 -455.93648 -455.93648 567.15034 -398.25545 -189.05255 2288.759 -455.93648 0 1510100 -455.94678 -455.94678 30.743072 19.577703 56.655495 15.996017 -455.94678 0 1510200 -455.94692 -455.94692 -4.7587389 -5.1079095 -2.3401953 -6.8281118 -455.94692 0 1510300 -455.94693 -455.94693 -0.77651889 -0.17551093 -1.17413 -0.97991575 -455.94693 0 1510400 -455.94693 -455.94693 0.0046555687 -0.081352979 0.080675323 0.014644362 -455.94693 0 1510478 -455.94693 -455.94693 -0.00012528923 -0.00021709894 -4.9090547e-05 -0.00010967821 -455.94693 0 Loop time of 4.69091 on 1 procs for 451 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 = -455.936481869 -455.946927312 -455.946927312 Force two-norm initial, final = 1.99608 2.22923e-06 Force max component initial, final = 1.87281 5.16494e-07 Final line search alpha, max atom move = 1 5.16494e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4568 | 3.4568 | 3.4568 | 0.0 | 73.69 Neigh | 0.44724 | 0.44724 | 0.44724 | 0.0 | 9.53 Comm | 0.22908 | 0.22908 | 0.22908 | 0.0 | 4.88 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.00 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.02 Other | | 0.5567 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510478 -455.73804 -455.73804 501.68246 -588.34071 -127.85803 2221.2461 -455.73804 0 1510500 -455.74699 -455.74699 -9.0557116 277.54527 125.60617 -430.31858 -455.74699 0 1510600 -455.74793 -455.74793 32.496055 6.8337816 57.896963 32.757421 -455.74793 0 1510700 -455.74799 -455.74799 -1.8890526 -11.169831 5.2205403 0.28213276 -455.74799 0 1510800 -455.74799 -455.74799 0.1227656 0.086372965 -0.22275612 0.50467995 -455.74799 0 1510900 -455.74799 -455.74799 0.50321947 0.9494761 0.40944175 0.15074056 -455.74799 0 1511000 -455.74799 -455.74799 0.053502213 0.048838789 0.02695804 0.084709809 -455.74799 0 1511100 -455.74799 -455.74799 0.019943338 0.014811853 0.030494402 0.014523758 -455.74799 0 1511200 -455.74799 -455.74799 2.7758409e-05 4.4798326e-05 0.00014923807 -0.00011076117 -455.74799 0 1511300 -455.74799 -455.74799 -3.4628079e-06 -1.7766102e-05 1.376904e-06 6.0007743e-06 -455.74799 0 1511389 -455.74799 -455.74799 -6.805563e-09 -5.5106927e-09 -7.2587006e-09 -7.6472958e-09 -455.74799 0 Loop time of 9.11995 on 1 procs for 911 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.738043831 -455.747988076 -455.747988076 Force two-norm initial, final = 1.97128 1.47367e-11 Force max component initial, final = 1.81821 6.25862e-12 Final line search alpha, max atom move = 1 6.25862e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.507 | 7.507 | 7.507 | 0.0 | 82.31 Neigh | 0.53112 | 0.53112 | 0.53112 | 0.0 | 5.82 Comm | 0.29517 | 0.29517 | 0.29517 | 0.0 | 3.24 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.00 Modify | 0.0018616 | 0.0018616 | 0.0018616 | 0.0 | 0.02 Other | | 0.7845 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511389 -455.55063 -455.55063 450.6118 -572.38183 -144.78845 2069.0057 -455.55063 0 1511400 -455.55773 -455.55773 -78.833945 -103.87294 80.050522 -212.67942 -455.55773 0 1511500 -455.56007 -455.56007 57.238539 -51.430586 -9.8948982 233.0411 -455.56007 0 1511600 -455.56015 -455.56015 -3.4554894 1.7195577 -3.9751559 -8.11087 -455.56015 0 1511700 -455.56015 -455.56015 -0.59372315 -2.3832882 1.4604383 -0.85831951 -455.56015 0 1511800 -455.56015 -455.56015 0.19199381 0.41436949 0.19574094 -0.034129001 -455.56015 0 1511805 -455.56015 -455.56015 0.10586191 0.12154741 0.072362887 0.12367543 -455.56015 0 Loop time of 4.33251 on 1 procs for 416 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 = -455.550631447 -455.560148963 -455.560148963 Force two-norm initial, final = 1.8454 0.000214419 Force max component initial, final = 1.69419 0.000101254 Final line search alpha, max atom move = 1 0.000101254 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3055 | 3.3055 | 3.3055 | 0.0 | 76.29 Neigh | 0.40638 | 0.40638 | 0.40638 | 0.0 | 9.38 Comm | 0.16981 | 0.16981 | 0.16981 | 0.0 | 3.92 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.02 Other | | 0.4497 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511805 -455.38347 -455.38347 472.90784 -447.09683 -52.080738 1917.9011 -455.38347 0 1511900 -455.39087 -455.39087 18.850526 19.154209 -39.381214 76.778582 -455.39087 0 1512000 -455.39093 -455.39093 1.7926831 -0.72613737 2.5067721 3.5974144 -455.39093 0 1512100 -455.39093 -455.39093 -0.19718828 -0.26569372 1.817257 -2.1431281 -455.39093 0 1512200 -455.39093 -455.39093 -0.27156416 -0.13032224 -0.43861873 -0.2457515 -455.39093 0 1512300 -455.39093 -455.39093 0.045876631 0.011957033 0.019309256 0.1063636 -455.39093 0 1512400 -455.39093 -455.39093 -0.0026692486 0.0068441079 -0.016510877 0.001659023 -455.39093 0 1512500 -455.39093 -455.39093 -0.00061661153 -0.00081138717 -0.00029355445 -0.00074489297 -455.39093 0 1512583 -455.39093 -455.39093 -2.7378498e-07 -3.5071653e-07 -1.9953107e-07 -2.7110735e-07 -455.39093 0 Loop time of 7.82007 on 1 procs for 778 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 = -455.383471296 -455.390934112 -455.390934112 Force two-norm initial, final = 1.69029 4.00783e-10 Force max component initial, final = 1.57109 2.87451e-10 Final line search alpha, max atom move = 1 2.87451e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2423 | 6.2423 | 6.2423 | 0.0 | 79.82 Neigh | 0.57642 | 0.57642 | 0.57642 | 0.0 | 7.37 Comm | 0.3284 | 0.3284 | 0.3284 | 0.0 | 4.20 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.021967 | 0.021967 | 0.021967 | 0.0 | 0.28 Other | | 0.6507 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24985 ave 24985 max 24985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24985 Ave neighs/atom = 215.388 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512583 -455.23967 -455.23967 356.54233 -511.69361 -83.212873 1664.5335 -455.23967 0 1512600 -455.24452 -455.24452 12.942715 22.144704 18.991073 -2.3076324 -455.24452 0 1512700 -455.2453 -455.2453 -6.6798105 -3.7275853 -5.831737 -10.480109 -455.2453 0 1512800 -455.2453 -455.2453 -0.092465195 0.037746933 -0.012477168 -0.30266535 -455.2453 0 1512900 -455.2453 -455.2453 -0.025853276 0.24598759 -0.11500728 -0.20854014 -455.2453 0 1513000 -455.2453 -455.2453 -2.7455669e-05 0.00011674387 -0.00035985107 0.0001607402 -455.2453 0 1513100 -455.2453 -455.2453 1.4284124e-06 1.3690691e-06 1.377546e-06 1.538622e-06 -455.2453 0 1513200 -455.2453 -455.2453 -7.5391707e-09 -2.5921998e-08 8.6715424e-09 -5.3670563e-09 -455.2453 0 1513300 -455.2453 -455.2453 8.3537279e-09 1.5121127e-08 7.7144066e-09 2.22565e-09 -455.2453 0 1513361 -455.2453 -455.2453 8.4913621e-09 1.3713365e-08 7.6699257e-09 4.0907957e-09 -455.2453 0 Loop time of 7.60458 on 1 procs for 778 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.239673437 -455.245304157 -455.245304157 Force two-norm initial, final = 1.49269 1.50525e-11 Force max component initial, final = 1.36406 1.1243e-11 Final line search alpha, max atom move = 1 1.1243e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2998 | 6.2998 | 6.2998 | 0.0 | 82.84 Neigh | 0.32726 | 0.32726 | 0.32726 | 0.0 | 4.30 Comm | 0.26451 | 0.26451 | 0.26451 | 0.0 | 3.48 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.021992 | 0.021992 | 0.021992 | 0.0 | 0.29 Other | | 0.6906 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513361 -455.12062 -455.12062 333.41458 -456.01729 -7.2714875 1463.5325 -455.12062 0 1513400 -455.12428 -455.12428 -21.257721 123.69418 2.6234655 -190.0908 -455.12428 0 1513500 -455.12468 -455.12468 29.225477 44.925119 12.61766 30.13365 -455.12468 0 1513600 -455.12469 -455.12469 0.73588772 1.1679807 0.52288969 0.51679279 -455.12469 0 1513700 -455.12469 -455.12469 2.1588468 2.1279163 1.7471572 2.6014669 -455.12469 0 1513800 -455.12469 -455.12469 -0.064394429 -0.037941099 0.17841205 -0.33365424 -455.12469 0 1513900 -455.12469 -455.12469 0.012608615 0.026690531 0.057878064 -0.046742749 -455.12469 0 1513956 -455.12469 -455.12469 0.00071767712 0.0045863106 0.0046472589 -0.0070805381 -455.12469 0 Loop time of 6.16975 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 = -455.120621919 -455.124692565 -455.124692565 Force two-norm initial, final = 1.30735 7.93722e-06 Force max component initial, final = 1.1997 5.80368e-06 Final line search alpha, max atom move = 1 5.80368e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6639 | 4.6639 | 4.6639 | 0.0 | 75.59 Neigh | 0.71543 | 0.71543 | 0.71543 | 0.0 | 11.60 Comm | 0.27181 | 0.27181 | 0.27181 | 0.0 | 4.41 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.021631 | 0.021631 | 0.021631 | 0.0 | 0.35 Other | | 0.4967 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 Neighbor list builds = 130 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513956 -455.02946 -455.02946 333.45017 -347.10381 12.896023 1334.5583 -455.02946 0 1514000 -455.03211 -455.03211 2.4478188 18.508739 10.69996 -21.865243 -455.03211 0 1514100 -455.03237 -455.03237 -8.2079806 -11.239848 8.1248559 -21.50895 -455.03237 0 1514200 -455.03239 -455.03239 -0.35101659 -1.738316 4.081367 -3.3961008 -455.03239 0 1514300 -455.03239 -455.03239 0.24589652 1.2200359 2.0992622 -2.5816085 -455.03239 0 1514400 -455.03239 -455.03239 -1.1475509 -1.9514059 -1.3134161 -0.17783061 -455.03239 0 1514500 -455.03239 -455.03239 -0.15683625 -0.2293246 -0.191327 -0.049857158 -455.03239 0 1514600 -455.03239 -455.03239 -0.0081386216 -0.0080322177 -0.002260006 -0.014123641 -455.03239 0 1514700 -455.03239 -455.03239 6.5791042e-06 2.3429856e-06 5.2570158e-06 1.2137311e-05 -455.03239 0 1514800 -455.03239 -455.03239 -2.8493576e-09 2.9933862e-08 -2.0092697e-08 -1.8389238e-08 -455.03239 0 1514881 -455.03239 -455.03239 -2.4553368e-10 -2.8635555e-09 -1.6482384e-10 2.2917783e-09 -455.03239 0 Loop time of 9.28802 on 1 procs for 925 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.029461211 -455.032390485 -455.032390485 Force two-norm initial, final = 1.16691 7.44021e-12 Force max component initial, final = 1.09426 2.34889e-12 Final line search alpha, max atom move = 1 2.34889e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4746 | 7.4746 | 7.4746 | 0.0 | 80.48 Neigh | 0.73175 | 0.73175 | 0.73175 | 0.0 | 7.88 Comm | 0.3954 | 0.3954 | 0.3954 | 0.0 | 4.26 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.0018995 | 0.0018995 | 0.0018995 | 0.0 | 0.02 Other | | 0.684 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24975 Ave neighs/atom = 215.302 Neighbor list builds = 145 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514881 -454.96811 -454.96811 140.05057 -274.7686 -34.880702 729.80102 -454.96811 0 1514900 -454.96903 -454.96903 -9.6187077 30.929819 0.44470036 -60.230643 -454.96903 0 1515000 -454.96916 -454.96916 6.8866373 11.971655 0.40381174 8.2844452 -454.96916 0 1515100 -454.96916 -454.96916 0.49917829 -0.043760557 1.4507976 0.090497854 -454.96916 0 1515200 -454.96916 -454.96916 -0.085477661 -0.041223557 0.74864406 -0.96385349 -454.96916 0 1515300 -454.96916 -454.96916 0.030258634 -0.014122284 0.10992963 -0.0050314396 -454.96916 0 1515400 -454.96916 -454.96916 -0.019282371 -0.010748829 -0.021689806 -0.025408478 -454.96916 0 1515500 -454.96916 -454.96916 0.00051799822 0.00046731323 0.00078548915 0.0003011923 -454.96916 0 1515574 -454.96916 -454.96916 -1.2000739e-05 -2.7610698e-05 -1.9776438e-05 1.1384919e-05 -454.96916 0 Loop time of 6.77043 on 1 procs for 693 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.968108618 -454.969158861 -454.969158861 Force two-norm initial, final = 0.667392 5.29739e-08 Force max component initial, final = 0.598568 2.26499e-08 Final line search alpha, max atom move = 1 2.26499e-08 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5126 | 5.5126 | 5.5126 | 0.0 | 81.42 Neigh | 0.34223 | 0.34223 | 0.34223 | 0.0 | 5.05 Comm | 0.14153 | 0.14153 | 0.14153 | 0.0 | 2.09 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0013752 | 0.0013752 | 0.0013752 | 0.0 | 0.02 Other | | 0.7724 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24959 ave 24959 max 24959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24959 Ave neighs/atom = 215.164 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515574 -454.93427 -454.93427 76.338392 -146.7728 -22.279694 398.06767 -454.93427 0 1515600 -454.93457 -454.93457 -38.325546 -66.060391 -2.6557674 -46.260481 -454.93457 0 1515700 -454.93459 -454.93459 -0.96505932 -2.7684591 0.19284323 -0.31956207 -454.93459 0 1515800 -454.93459 -454.93459 -0.1665908 -0.86900895 0.42717676 -0.057940214 -454.93459 0 1515900 -454.93459 -454.93459 -0.063888543 -0.3774846 0.12333072 0.062488244 -454.93459 0 1515971 -454.93459 -454.93459 0.0012650578 0.003496115 -0.0010756771 0.0013747355 -454.93459 0 Loop time of 3.84817 on 1 procs for 397 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.934270366 -454.934594897 -454.934594897 Force two-norm initial, final = 0.363802 3.98325e-06 Force max component initial, final = 0.326523 2.86804e-06 Final line search alpha, max atom move = 1 2.86804e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2674 | 3.2674 | 3.2674 | 0.0 | 84.91 Neigh | 0.16385 | 0.16385 | 0.16385 | 0.0 | 4.26 Comm | 0.18134 | 0.18134 | 0.18134 | 0.0 | 4.71 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.00 Modify | 0.021208 | 0.021208 | 0.021208 | 0.0 | 0.55 Other | | 0.2142 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515971 -454.92918 -454.92918 11.890756 -15.318001 -11.203325 62.193595 -454.92918 0 1516000 -454.9292 -454.9292 0.29894779 4.2876011 -4.7772179 1.3864602 -454.9292 0 1516100 -454.9292 -454.9292 0.41140888 0.082511966 1.5035286 -0.35181393 -454.9292 0 1516200 -454.9292 -454.9292 0.11601198 0.61427829 -0.20375741 -0.062484942 -454.9292 0 1516300 -454.9292 -454.9292 0.0273927 -0.0056531991 0.048192314 0.039638984 -454.9292 0 1516400 -454.9292 -454.9292 -0.00010235032 -0.00026952833 0.0015618811 -0.0015994037 -454.9292 0 1516500 -454.9292 -454.9292 0.0002960484 0.00044119567 0.00020772202 0.00023922751 -454.9292 0 1516600 -454.9292 -454.9292 3.8030415e-07 3.4464292e-07 -5.0731275e-08 8.4700082e-07 -454.9292 0 1516700 -454.9292 -454.9292 -9.8109103e-08 -2.418241e-07 -3.5074103e-07 2.9823782e-07 -454.9292 0 1516733 -454.9292 -454.9292 -1.9971362e-07 -1.8253449e-07 -1.3656203e-07 -2.8004435e-07 -454.9292 0 Loop time of 7.05756 on 1 procs for 762 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 = -454.929179651 -454.929203732 -454.929203732 Force two-norm initial, final = 0.0604741 2.97606e-10 Force max component initial, final = 0.0510187 2.29726e-10 Final line search alpha, max atom move = 1 2.29726e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.083 | 6.083 | 6.083 | 0.0 | 86.19 Neigh | 0.02535 | 0.02535 | 0.02535 | 0.0 | 0.36 Comm | 0.25518 | 0.25518 | 0.25518 | 0.0 | 3.62 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.00 Modify | 0.001507 | 0.001507 | 0.001507 | 0.0 | 0.02 Other | | 0.6922 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516733 -454.95289 -454.95289 -51.94816 115.23168 -0.43611939 -270.64004 -454.95289 0 1516800 -454.95305 -454.95305 -6.8423803 -4.0634036 -9.6090902 -6.854647 -454.95305 0 1516900 -454.95305 -454.95305 0.1993058 0.41097953 0.33676769 -0.1498298 -454.95305 0 1517000 -454.95305 -454.95305 0.49905341 0.50883514 1.2924138 -0.30408875 -454.95305 0 1517100 -454.95305 -454.95305 0.044856685 0.048030267 0.087037842 -0.00049805358 -454.95305 0 1517200 -454.95305 -454.95305 -0.00059596466 -0.0012455595 0.00042404026 -0.00096637472 -454.95305 0 1517300 -454.95305 -454.95305 -0.00025226891 -0.00021381623 -0.00032417403 -0.00021881645 -454.95305 0 1517400 -454.95305 -454.95305 -1.0007633e-07 -4.2932209e-07 -3.5832737e-07 4.8742047e-07 -454.95305 0 1517500 -454.95305 -454.95305 -1.454399e-07 -2.4980466e-07 -1.497107e-07 -3.6804342e-08 -454.95305 0 1517567 -454.95305 -454.95305 7.7152254e-10 -3.0511837e-08 2.0022983e-08 1.2803421e-08 -454.95305 0 Loop time of 7.83265 on 1 procs for 834 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.952889557 -454.95305071 -454.95305071 Force two-norm initial, final = 0.25201 3.21824e-11 Force max component initial, final = 0.222014 2.50279e-11 Final line search alpha, max atom move = 1 2.50279e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7437 | 6.7437 | 6.7437 | 0.0 | 86.10 Neigh | 0.099059 | 0.099059 | 0.099059 | 0.0 | 1.26 Comm | 0.38255 | 0.38255 | 0.38255 | 0.0 | 4.88 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.022067 | 0.022067 | 0.022067 | 0.0 | 0.28 Other | | 0.5849 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517567 -455.00505 -455.00505 -113.90586 240.76452 11.194465 -593.67655 -455.00505 0 1517600 -455.00571 -455.00571 -59.251083 -78.889167 -94.562613 -4.30147 -455.00571 0 1517700 -455.00577 -455.00577 6.0062516 17.365291 -2.3259292 2.9793927 -455.00577 0 1517800 -455.00577 -455.00577 -0.84802992 3.7571744 0.52190928 -6.8231734 -455.00577 0 1517900 -455.00577 -455.00577 1.4063845 -0.63796136 2.6399953 2.2171195 -455.00577 0 1518000 -455.00577 -455.00577 0.040931231 0.081131653 0.053378613 -0.011716572 -455.00577 0 1518100 -455.00577 -455.00577 0.0019906674 0.0028491404 0.00062392148 0.0024989404 -455.00577 0 1518175 -455.00577 -455.00577 -0.00011865952 5.3932551e-05 -0.0008777936 0.0004678825 -455.00577 0 Loop time of 6.0055 on 1 procs for 608 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 = -455.00505195 -455.005773046 -455.005773046 Force two-norm initial, final = 0.547436 9.00571e-07 Force max component initial, final = 0.48699 7.20004e-07 Final line search alpha, max atom move = 1 7.20004e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8271 | 4.8271 | 4.8271 | 0.0 | 80.38 Neigh | 0.35612 | 0.35612 | 0.35612 | 0.0 | 5.93 Comm | 0.30977 | 0.30977 | 0.30977 | 0.0 | 5.16 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 0.02 Other | | 0.5111 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24975 Ave neighs/atom = 215.302 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518175 -455.08486 -455.08486 -172.67357 357.12446 24.886549 -900.0317 -455.08486 0 1518200 -455.08632 -455.08632 26.329594 53.46779 -10.425875 35.946867 -455.08632 0 1518300 -455.08652 -455.08652 0.26179151 -4.0833245 1.6521681 3.216531 -455.08652 0 1518400 -455.08652 -455.08652 1.2208302 -0.74005978 1.9867196 2.4158307 -455.08652 0 1518500 -455.08653 -455.08653 0.030917729 -0.17237691 0.17788339 0.087246704 -455.08653 0 1518600 -455.08653 -455.08653 -0.0044677136 -0.0044289518 -0.0037694108 -0.0052047782 -455.08653 0 1518694 -455.08653 -455.08653 -2.4915284e-05 -2.2683124e-05 -2.6460787e-05 -2.5601942e-05 -455.08653 0 Loop time of 4.99259 on 1 procs for 519 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 = -455.08486295 -455.086525042 -455.086525042 Force two-norm initial, final = 0.827476 3.55241e-08 Force max component initial, final = 0.738223 2.17015e-08 Final line search alpha, max atom move = 1 2.17015e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0468 | 4.0468 | 4.0468 | 0.0 | 81.06 Neigh | 0.095607 | 0.095607 | 0.095607 | 0.0 | 1.91 Comm | 0.25752 | 0.25752 | 0.25752 | 0.0 | 5.16 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.021466 | 0.021466 | 0.021466 | 0.0 | 0.43 Other | | 0.571 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24984 ave 24984 max 24984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24984 Ave neighs/atom = 215.379 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518694 -455.19276 -455.19276 -358.86351 349.37934 36.688678 -1462.6585 -455.19276 0 1518700 -455.19511 -455.19511 -53.658193 21.744317 -208.44126 25.722366 -455.19511 0 1518800 -455.1966 -455.1966 -61.141254 -83.867944 -73.239258 -26.31656 -455.1966 0 1518900 -455.19665 -455.19665 3.0273421 3.7349482 2.1237026 3.2233756 -455.19665 0 1519000 -455.19665 -455.19665 1.3694711 1.7402804 0.89992086 1.468212 -455.19665 0 1519100 -455.19666 -455.19666 0.034497657 0.75786277 -0.70492528 0.050555478 -455.19666 0 1519200 -455.19666 -455.19666 -0.052649789 -0.080307483 -0.040266552 -0.037375333 -455.19666 0 1519300 -455.19666 -455.19666 -0.016665595 0.10349168 -0.228562 0.075073535 -455.19666 0 1519400 -455.19666 -455.19666 0.090952231 0.090730911 0.094351008 0.087774773 -455.19666 0 1519497 -455.19666 -455.19666 2.629485e-05 0.0001000219 -8.9320433e-05 6.8183079e-05 -455.19666 0 Loop time of 8.07649 on 1 procs for 803 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 = -455.192757808 -455.196655645 -455.196655645 Force two-norm initial, final = 1.2747 7.77381e-07 Force max component initial, final = 1.19953 2.17568e-07 Final line search alpha, max atom move = 1 2.17568e-07 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.424 | 6.424 | 6.424 | 0.0 | 79.54 Neigh | 0.60881 | 0.60881 | 0.60881 | 0.0 | 7.54 Comm | 0.24861 | 0.24861 | 0.24861 | 0.0 | 3.08 Output | 0.020734 | 0.020734 | 0.020734 | 0.0 | 0.26 Modify | 0.0016301 | 0.0016301 | 0.0016301 | 0.0 | 0.02 Other | | 0.7727 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519497 -455.32978 -455.32978 -481.47714 332.17201 47.456835 -1824.0603 -455.32978 0 1519500 -455.33185 -455.33185 -167.30195 -1822.717 233.2738 1087.5373 -455.33185 0 1519600 -455.33557 -455.33557 5.3025703 -5.6129519 11.434302 10.086361 -455.33557 0 1519700 -455.33558 -455.33558 -1.1057849 -9.9396778 -7.3630765 13.9854 -455.33558 0 1519800 -455.33558 -455.33558 1.2043642 1.3668689 0.23912684 2.007097 -455.33558 0 1519900 -455.33558 -455.33558 0.014908952 0.017684276 0.015682763 0.011359816 -455.33558 0 1520000 -455.33558 -455.33558 1.6570998e-05 4.5868277e-05 -1.6135009e-05 1.9979726e-05 -455.33558 0 1520022 -455.33558 -455.33558 2.0614847e-05 0.00033512304 4.4825477e-05 -0.00031810398 -455.33558 0 Loop time of 5.22286 on 1 procs for 525 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 = -455.329776686 -455.335579911 -455.335579911 Force two-norm initial, final = 1.5711 4.40183e-07 Force max component initial, final = 1.49549 2.74627e-07 Final line search alpha, max atom move = 1 2.74627e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2641 | 4.2641 | 4.2641 | 0.0 | 81.64 Neigh | 0.3252 | 0.3252 | 0.3252 | 0.0 | 6.23 Comm | 0.084186 | 0.084186 | 0.084186 | 0.0 | 1.61 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.02 Other | | 0.5481 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24989 ave 24989 max 24989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24989 Ave neighs/atom = 215.422 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520022 -455.49363 -455.49363 -504.59131 292.1693 22.12911 -1828.0723 -455.49363 0 1520100 -455.50024 -455.50024 -21.298432 -4.0162494 20.722746 -80.601793 -455.50024 0 1520200 -455.50035 -455.50035 -8.5724628 -0.42799267 -10.137184 -15.152212 -455.50035 0 1520300 -455.50035 -455.50035 -0.66267885 1.8810113 -1.755629 -2.1134189 -455.50035 0 1520400 -455.50035 -455.50035 0.090918169 0.097992159 -0.04038865 0.215151 -455.50035 0 1520500 -455.50035 -455.50035 -0.30471993 -0.11110803 -0.31750011 -0.48555166 -455.50035 0 1520600 -455.50035 -455.50035 0.010950176 0.0071150146 0.01688116 0.0088543545 -455.50035 0 1520700 -455.50035 -455.50035 -0.0023996439 -0.0024525794 -0.003026643 -0.0017197093 -455.50035 0 1520800 -455.50035 -455.50035 -4.10939e-07 -7.6371686e-06 7.0876729e-06 -6.8332128e-07 -455.50035 0 1520900 -455.50035 -455.50035 -1.5166852e-08 -2.5928173e-07 -1.1467722e-07 3.284584e-07 -455.50035 0 1520938 -455.50035 -455.50035 1.5869323e-09 1.5832802e-09 -4.0016575e-08 4.3194092e-08 -455.50035 0 Loop time of 8.94191 on 1 procs for 916 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.493632683 -455.500348329 -455.500348329 Force two-norm initial, final = 1.58334 4.92284e-11 Force max component initial, final = 1.49824 3.54025e-11 Final line search alpha, max atom move = 1 3.54025e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3228 | 7.3228 | 7.3228 | 0.0 | 81.89 Neigh | 0.50607 | 0.50607 | 0.50607 | 0.0 | 5.66 Comm | 0.31321 | 0.31321 | 0.31321 | 0.0 | 3.50 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.00 Modify | 0.0018539 | 0.0018539 | 0.0018539 | 0.0 | 0.02 Other | | 0.7976 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520938 -455.67882 -455.67882 -485.56542 405.10015 55.077444 -1916.8738 -455.67882 0 1521000 -455.68644 -455.68644 -178.11252 -54.329189 -195.74709 -284.26128 -455.68644 0 1521100 -455.68672 -455.68672 1.8785882 -2.1677363 14.356575 -6.5530745 -455.68672 0 1521200 -455.68672 -455.68672 0.56429021 -0.13696864 1.1085875 0.72125178 -455.68672 0 1521300 -455.68672 -455.68672 -1.1264422 -1.597207 -1.1938126 -0.58830685 -455.68672 0 1521400 -455.68672 -455.68672 0.0044035212 0.0050118264 0.0041815985 0.0040171387 -455.68672 0 1521408 -455.68672 -455.68672 0.0016471098 0.002199658 0.0048111653 -0.0020694938 -455.68672 0 Loop time of 4.76453 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 = -455.678824373 -455.686721951 -455.686721951 Force two-norm initial, final = 1.68039 5.04076e-06 Force max component initial, final = 1.57045 3.94056e-06 Final line search alpha, max atom move = 1 3.94056e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8541 | 3.8541 | 3.8541 | 0.0 | 80.89 Neigh | 0.36512 | 0.36512 | 0.36512 | 0.0 | 7.66 Comm | 0.11066 | 0.11066 | 0.11066 | 0.0 | 2.32 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.02 Other | | 0.4335 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521408 -455.87767 -455.87767 -414.46864 576.88658 160.45925 -1980.7518 -455.87767 0 1521500 -455.88622 -455.88622 61.811073 92.643602 70.548559 22.241058 -455.88622 0 1521600 -455.88638 -455.88638 3.9073564 3.9411332 -0.17076404 7.9516999 -455.88638 0 1521700 -455.88639 -455.88639 1.5675088 -2.3392787 4.0339841 3.0078211 -455.88639 0 1521800 -455.88639 -455.88639 0.074191494 -0.73532966 0.15966049 0.79824365 -455.88639 0 1521900 -455.88639 -455.88639 -5.5463578e-05 -0.00024720716 0.00028691955 -0.00020610312 -455.88639 0 1522000 -455.88639 -455.88639 -9.5240813e-06 8.7672149e-05 -7.6088795e-05 -4.0155598e-05 -455.88639 0 1522088 -455.88639 -455.88639 -1.3483653e-07 -1.5048854e-06 -3.0014349e-07 1.4005193e-06 -455.88639 0 Loop time of 6.85208 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 = -455.877671901 -455.886385453 -455.886385453 Force two-norm initial, final = 1.77194 1.7678e-09 Force max component initial, final = 1.62222 1.23183e-09 Final line search alpha, max atom move = 1 1.23183e-09 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6108 | 5.6108 | 5.6108 | 0.0 | 81.88 Neigh | 0.4184 | 0.4184 | 0.4184 | 0.0 | 6.11 Comm | 0.20072 | 0.20072 | 0.20072 | 0.0 | 2.93 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0013802 | 0.0013802 | 0.0013802 | 0.0 | 0.02 Other | | 0.6206 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522088 -456.08099 -456.08099 -417.16926 524.20086 216.45186 -1992.1605 -456.08099 0 1522100 -456.08791 -456.08791 -117.99983 -232.17006 -24.132084 -97.697356 -456.08791 0 1522200 -456.09008 -456.09008 9.4344195 8.1978373 10.4481 9.6573209 -456.09008 0 1522300 -456.09008 -456.09008 0.11477096 -0.18380166 -0.16000959 0.68812413 -456.09008 0 1522400 -456.09008 -456.09008 0.68104526 2.1419962 0.99078361 -1.0896441 -456.09008 0 1522500 -456.09008 -456.09008 -0.67985036 -0.3731101 -0.61096931 -1.0554717 -456.09008 0 1522600 -456.09008 -456.09008 2.4236749e-06 0.0033158406 -0.0024647866 -0.00084378295 -456.09008 0 1522697 -456.09008 -456.09008 2.3485337e-05 2.2344066e-05 -1.3309813e-05 6.1421759e-05 -456.09008 0 Loop time of 6.06174 on 1 procs for 609 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 = -456.080993354 -456.090081766 -456.090081766 Force two-norm initial, final = 1.7757 6.40916e-08 Force max component initial, final = 1.63107 5.02991e-08 Final line search alpha, max atom move = 1 5.02991e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9739 | 4.9739 | 4.9739 | 0.0 | 82.05 Neigh | 0.36311 | 0.36311 | 0.36311 | 0.0 | 5.99 Comm | 0.18738 | 0.18738 | 0.18738 | 0.0 | 3.09 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0012224 | 0.0012224 | 0.0012224 | 0.0 | 0.02 Other | | 0.5359 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522697 -456.27914 -456.27914 -400.1006 424.81318 283.96434 -1909.0793 -456.27914 0 1522700 -456.28365 -456.28365 -832.48139 -2417.5694 -469.12065 389.24592 -456.28365 0 1522800 -456.28761 -456.28761 18.763269 -25.536355 72.939439 8.8867219 -456.28761 0 1522900 -456.28773 -456.28773 2.8722219 -5.8574457 -0.0024923721 14.476604 -456.28773 0 1523000 -456.28774 -456.28774 1.6518832 2.8143605 5.362007 -3.2207178 -456.28774 0 1523100 -456.28774 -456.28774 -0.10079031 1.1076996 -2.1342135 0.72414296 -456.28774 0 1523200 -456.28774 -456.28774 -0.0045904573 -0.035893985 0.019331943 0.0027906701 -456.28774 0 1523300 -456.28774 -456.28774 0.0072260725 0.0043979594 0.010567558 0.0067126998 -456.28774 0 1523379 -456.28774 -456.28774 -0.0061669291 -7.6681265e-05 0.0082709436 -0.02669505 -456.28774 0 Loop time of 6.96596 on 1 procs for 682 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.279138833 -456.287740936 -456.287740936 Force two-norm initial, final = 1.69627 2.52154e-05 Force max component initial, final = 1.56258 2.18548e-05 Final line search alpha, max atom move = 1 2.18548e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4768 | 5.4768 | 5.4768 | 0.0 | 78.62 Neigh | 0.64779 | 0.64779 | 0.64779 | 0.0 | 9.30 Comm | 0.23503 | 0.23503 | 0.23503 | 0.0 | 3.37 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0013862 | 0.0013862 | 0.0013862 | 0.0 | 0.02 Other | | 0.6046 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25075 ave 25075 max 25075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25075 Ave neighs/atom = 216.164 Neighbor list builds = 124 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523379 -456.46078 -456.46078 -393.10036 275.73324 279.34539 -1734.3797 -456.46078 0 1523400 -456.46702 -456.46702 81.679086 -117.14453 -186.53254 548.71433 -456.46702 0 1523500 -456.46804 -456.46804 -84.340901 -94.371393 -95.931049 -62.72026 -456.46804 0 1523600 -456.46812 -456.46812 -2.0962386 0.9257716 -3.6093884 -3.6050988 -456.46812 0 1523700 -456.46812 -456.46812 2.5052811 4.206864 0.66733952 2.6416398 -456.46812 0 1523800 -456.46812 -456.46812 0.038333658 -0.20712445 -0.25637925 0.57850468 -456.46812 0 1523900 -456.46812 -456.46812 -0.072183078 -0.1486232 -0.048223131 -0.019702898 -456.46812 0 Loop time of 5.62933 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 = -456.460775404 -456.46812067 -456.46812067 Force two-norm initial, final = 1.52902 0.000136346 Force max component initial, final = 1.4192 0.00012156 Final line search alpha, max atom move = 1 0.00012156 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2838 | 4.2838 | 4.2838 | 0.0 | 76.10 Neigh | 0.66554 | 0.66554 | 0.66554 | 0.0 | 11.82 Comm | 0.24907 | 0.24907 | 0.24907 | 0.0 | 4.42 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.02 Other | | 0.4297 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4794 ave 4794 max 4794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25097 ave 25097 max 25097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25097 Ave neighs/atom = 216.353 Neighbor list builds = 152 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523900 -456.61466 -456.61466 -239.38963 193.09458 453.35846 -1364.6219 -456.61466 0 1524000 -456.61957 -456.61957 13.720185 -22.210275 13.810014 49.560816 -456.61957 0 1524100 -456.61958 -456.61958 -2.4281028 -4.8316636 -1.7136075 -0.73903724 -456.61958 0 1524200 -456.61959 -456.61959 0.87372661 -0.21863917 2.1993389 0.64048013 -456.61959 0 1524300 -456.61959 -456.61959 -0.42797247 0.15989538 -0.28216976 -1.161643 -456.61959 0 1524400 -456.61959 -456.61959 -0.069160391 0.0059436106 -0.034625668 -0.17879911 -456.61959 0 1524500 -456.61959 -456.61959 0.010383165 0.011079084 0.010243918 0.0098264941 -456.61959 0 1524600 -456.61959 -456.61959 -4.1169014e-05 -0.00012011875 -2.2778201e-05 1.9389905e-05 -456.61959 0 1524700 -456.61959 -456.61959 -3.6356815e-07 -3.6717747e-07 -4.5207344e-07 -2.7145355e-07 -456.61959 0 1524800 -456.61959 -456.61959 9.4250561e-10 -8.7543562e-09 1.9408133e-08 -7.8262595e-09 -456.61959 0 1524900 -456.61959 -456.61959 1.6890405e-08 6.6545782e-09 3.6817314e-08 7.1993217e-09 -456.61959 0 1525000 -456.61959 -456.61959 -2.4158444e-09 -1.4984583e-08 1.8133398e-09 5.9237106e-09 -456.61959 0 1525056 -456.61959 -456.61959 -6.0069935e-10 -7.384116e-10 -1.0056961e-09 -5.7990301e-11 -456.61959 0 Loop time of 10.9864 on 1 procs for 1156 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.614663033 -456.619585638 -456.619585638 Force two-norm initial, final = 1.24951 2.52413e-12 Force max component initial, final = 1.11633 8.22491e-13 Final line search alpha, max atom move = 1 8.22491e-13 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5567 | 9.5567 | 9.5567 | 0.0 | 86.99 Neigh | 0.22719 | 0.22719 | 0.22719 | 0.0 | 2.07 Comm | 0.29477 | 0.29477 | 0.29477 | 0.0 | 2.68 Output | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.00 Modify | 0.022698 | 0.022698 | 0.022698 | 0.0 | 0.21 Other | | 0.8846 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4785 ave 4785 max 4785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525056 -456.73099 -456.73099 -134.2501 82.366782 506.65226 -991.76934 -456.73099 0 1525100 -456.73378 -456.73378 11.784705 -40.580294 45.181363 30.753046 -456.73378 0 1525200 -456.7339 -456.7339 3.421366 0.91879102 14.260219 -4.9149117 -456.7339 0 1525300 -456.7339 -456.7339 0.75509756 -0.69156648 2.0221036 0.93475552 -456.7339 0 1525400 -456.7339 -456.7339 0.018100548 0.60927946 -1.0220326 0.4670548 -456.7339 0 1525500 -456.7339 -456.7339 0.048632846 0.010111652 0.17629632 -0.040509436 -456.7339 0 1525561 -456.7339 -456.7339 -0.0068724863 -0.027919297 0.0073894526 -8.761398e-05 -456.7339 0 Loop time of 5.04073 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 = -456.730988663 -456.733902107 -456.733902107 Force two-norm initial, final = 0.958459 2.47586e-05 Force max component initial, final = 0.811192 2.28327e-05 Final line search alpha, max atom move = 1 2.28327e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0584 | 4.0584 | 4.0584 | 0.0 | 80.51 Neigh | 0.29173 | 0.29173 | 0.29173 | 0.0 | 5.79 Comm | 0.16902 | 0.16902 | 0.16902 | 0.0 | 3.35 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.017288 | 0.017288 | 0.017288 | 0.0 | 0.34 Other | | 0.5041 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525561 -456.80478 -456.80478 -52.428888 -176.88567 545.35488 -525.75588 -456.80478 0 1525600 -456.80571 -456.80571 -66.999476 -63.601773 -142.59379 5.1971304 -456.80571 0 1525700 -456.80577 -456.80577 -1.6289198 3.9432068 4.7887493 -13.618715 -456.80577 0 1525800 -456.80577 -456.80577 -0.3691556 0.028164935 0.091670262 -1.227302 -456.80577 0 1525900 -456.80577 -456.80577 -0.38594022 -0.21869721 -0.50203639 -0.43708706 -456.80577 0 1526000 -456.80577 -456.80577 -0.039151012 -0.066721604 -0.085860062 0.03512863 -456.80577 0 1526100 -456.80577 -456.80577 -0.0043737551 -0.003348831 -0.0033871091 -0.0063853252 -456.80577 0 1526200 -456.80577 -456.80577 1.3026506e-05 5.383078e-06 2.6520014e-05 7.1764257e-06 -456.80577 0 1526300 -456.80577 -456.80577 -2.9976633e-06 -2.4017723e-06 -2.3291601e-06 -4.2620576e-06 -456.80577 0 1526400 -456.80577 -456.80577 9.2932933e-09 -1.2082271e-08 4.5824111e-08 -5.8619606e-09 -456.80577 0 1526441 -456.80577 -456.80577 -1.9788587e-08 -2.4317871e-08 -1.6175109e-08 -1.887278e-08 -456.80577 0 Loop time of 8.4407 on 1 procs for 880 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.804780046 -456.805768168 -456.805768168 Force two-norm initial, final = 0.661357 3.04866e-11 Force max component initial, final = 0.446005 1.98886e-11 Final line search alpha, max atom move = 1 1.98886e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2361 | 7.2361 | 7.2361 | 0.0 | 85.73 Neigh | 0.28482 | 0.28482 | 0.28482 | 0.0 | 3.37 Comm | 0.15856 | 0.15856 | 0.15856 | 0.0 | 1.88 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.00 Modify | 0.018068 | 0.018068 | 0.018068 | 0.0 | 0.21 Other | | 0.7428 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526441 -456.83262 -456.83262 -25.590311 -397.67829 559.81951 -238.91216 -456.83262 0 1526500 -456.83285 -456.83285 -2.4008942 28.750069 -27.522508 -8.4302437 -456.83285 0 1526600 -456.83285 -456.83285 1.6281928 0.89170275 2.1803192 1.8125564 -456.83285 0 1526700 -456.83285 -456.83285 0.45271255 0.53965944 0.40046202 0.41801618 -456.83285 0 1526800 -456.83285 -456.83285 0.027831961 0.0073082638 -0.0097462001 0.08593382 -456.83285 0 1526900 -456.83285 -456.83285 0.01423043 0.033281066 0.026922607 -0.017512384 -456.83285 0 1526904 -456.83285 -456.83285 0.0019356478 0.0035207483 0.0033083724 -0.0010221773 -456.83285 0 Loop time of 4.47274 on 1 procs for 463 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 = -456.832619652 -456.832850549 -456.832850549 Force two-norm initial, final = 0.598699 7.17614e-06 Force max component initial, final = 0.457819 2.87971e-06 Final line search alpha, max atom move = 1 2.87971e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5905 | 3.5905 | 3.5905 | 0.0 | 80.27 Neigh | 0.22343 | 0.22343 | 0.22343 | 0.0 | 5.00 Comm | 0.1439 | 0.1439 | 0.1439 | 0.0 | 3.22 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.037558 | 0.037558 | 0.037558 | 0.0 | 0.84 Other | | 0.4771 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526904 -456.81985 -456.81985 -103.07287 -790.09317 499.72144 -18.846892 -456.81985 0 1527000 -456.82003 -456.82003 -2.979877 -5.1603368 -6.6514031 2.8721089 -456.82003 0 1527100 -456.82003 -456.82003 -0.16015274 0.30349233 0.12110828 -0.90505884 -456.82003 0 1527200 -456.82003 -456.82003 0.003100502 0.16568842 0.023234601 -0.17962152 -456.82003 0 1527300 -456.82003 -456.82003 -0.0014703387 -0.0198485 0.014746705 0.00069077934 -456.82003 0 1527400 -456.82003 -456.82003 -1.0127373e-05 0.00014702428 -6.7372176e-05 -0.00011003423 -456.82003 0 1527500 -456.82003 -456.82003 -6.0356886e-06 -2.0669952e-05 1.032513e-06 1.5303734e-06 -456.82003 0 1527566 -456.82003 -456.82003 1.6890758e-08 1.8455181e-08 -1.4434924e-08 4.6652017e-08 -456.82003 0 Loop time of 6.20717 on 1 procs for 662 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.819848279 -456.820028813 -456.820028813 Force two-norm initial, final = 0.76561 1.52997e-10 Force max component initial, final = 0.646126 3.81488e-11 Final line search alpha, max atom move = 1 3.81488e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3561 | 5.3561 | 5.3561 | 0.0 | 86.29 Neigh | 0.031789 | 0.031789 | 0.031789 | 0.0 | 0.51 Comm | 0.18924 | 0.18924 | 0.18924 | 0.0 | 3.05 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0013158 | 0.0013158 | 0.0013158 | 0.0 | 0.02 Other | | 0.6285 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527566 -456.77473 -456.77473 57.481351 -902.80903 641.7534 433.49968 -456.77473 0 1527600 -456.7754 -456.7754 -2.6194497 -4.9642847 -1.857564 -1.0365004 -456.7754 0 1527700 -456.77543 -456.77543 0.21367549 0.075797473 0.71011434 -0.14488533 -456.77543 0 1527800 -456.77543 -456.77543 -1.1307611 -1.4237084 -0.73359386 -1.234981 -456.77543 0 1527900 -456.77543 -456.77543 -0.059977651 -0.22414659 -0.43305467 0.4772683 -456.77543 0 1528000 -456.77543 -456.77543 -0.006155968 -0.014371393 0.023905328 -0.028001839 -456.77543 0 1528028 -456.77543 -456.77543 -0.011167836 0.012583461 -0.010624587 -0.035462381 -456.77543 0 Loop time of 4.45687 on 1 procs for 462 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 = -456.77473067 -456.775427102 -456.775427102 Force two-norm initial, final = 0.980613 3.9775e-05 Force max component initial, final = 0.738262 2.89963e-05 Final line search alpha, max atom move = 1 2.89963e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8137 | 3.8137 | 3.8137 | 0.0 | 85.57 Neigh | 0.085962 | 0.085962 | 0.085962 | 0.0 | 1.93 Comm | 0.17667 | 0.17667 | 0.17667 | 0.0 | 3.96 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.02 Other | | 0.3794 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528028 -456.83414 -456.83414 -56.434409 21.84925 294.29218 -485.44465 -456.83414 0 1528100 -456.83484 -456.83484 28.276575 21.91267 19.678403 43.238651 -456.83484 0 1528200 -456.83486 -456.83486 -1.2805584 -6.0887761 0.78722737 1.4598736 -456.83486 0 1528300 -456.83486 -456.83486 2.3706227 2.2572067 2.8792382 1.9754233 -456.83486 0 1528400 -456.83486 -456.83486 0.0062008236 -0.00034547689 0.030067981 -0.011120033 -456.83486 0 1528500 -456.83486 -456.83486 0.00016115309 -3.2288317e-05 0.00035199971 0.00016374789 -456.83486 0 1528600 -456.83486 -456.83486 1.7548876e-07 -3.2261589e-07 4.0844811e-07 4.4063406e-07 -456.83486 0 1528625 -456.83486 -456.83486 1.0113354e-08 2.762956e-10 -1.8855961e-08 4.8919726e-08 -456.83486 0 Loop time of 5.8678 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.834139452 -456.834857712 -456.834857712 Force two-norm initial, final = 0.488742 1.19686e-10 Force max component initial, final = 0.39698 4.00092e-11 Final line search alpha, max atom move = 1 4.00092e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7656 | 4.7656 | 4.7656 | 0.0 | 81.22 Neigh | 0.31963 | 0.31963 | 0.31963 | 0.0 | 5.45 Comm | 0.16125 | 0.16125 | 0.16125 | 0.0 | 2.75 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.00 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.02 Other | | 0.6199 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528625 -456.77515 -456.77515 -5.3118316 -958.15296 525.48831 416.72916 -456.77515 0 1528700 -456.77597 -456.77597 4.0043482 1.260062 32.788253 -22.03527 -456.77597 0 1528800 -456.77598 -456.77598 -3.5503705 -5.9279571 1.651935 -6.3750893 -456.77598 0 1528900 -456.77598 -456.77598 0.025564743 -0.1096291 0.16934124 0.01698209 -456.77598 0 1529000 -456.77598 -456.77598 -0.0030051387 5.7587521e-05 0.003868181 -0.012941185 -456.77598 0 1529100 -456.77598 -456.77598 -0.0001705501 -0.00020694784 -1.4318191e-05 -0.00029038428 -456.77598 0 1529120 -456.77598 -456.77598 -3.2226686e-05 -2.7694248e-05 -3.7523876e-05 -3.1461933e-05 -456.77598 0 Loop time of 4.81452 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 = -456.77514867 -456.775982013 -456.775982013 Force two-norm initial, final = 0.96827 6.29152e-08 Force max component initial, final = 0.783518 3.06773e-08 Final line search alpha, max atom move = 1 3.06773e-08 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8183 | 3.8183 | 3.8183 | 0.0 | 79.31 Neigh | 0.28954 | 0.28954 | 0.28954 | 0.0 | 6.01 Comm | 0.14626 | 0.14626 | 0.14626 | 0.0 | 3.04 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.02 Other | | 0.5593 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529120 -456.70236 -456.70236 152.12571 -866.0411 627.66318 694.75505 -456.70236 0 1529200 -456.70368 -456.70368 0.20221149 -15.565208 7.593603 8.578239 -456.70368 0 1529300 -456.7037 -456.7037 3.1610105 5.2615822 -0.14280696 4.3642563 -456.7037 0 1529400 -456.7037 -456.7037 -0.069105478 0.061987283 -0.15891133 -0.11039239 -456.7037 0 1529500 -456.7037 -456.7037 0.013643035 0.0062959103 -0.039076293 0.073709486 -456.7037 0 1529600 -456.7037 -456.7037 -0.012478179 -0.016717749 -0.0045753833 -0.016141404 -456.7037 0 1529615 -456.7037 -456.7037 -0.0016026135 0.015087885 -0.0076723907 -0.012223334 -456.7037 0 Loop time of 4.97258 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 = -456.702359438 -456.703700505 -456.703700505 Force two-norm initial, final = 1.06063 1.78316e-05 Force max component initial, final = 0.708194 1.23432e-05 Final line search alpha, max atom move = 1 1.23432e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.16 | 4.16 | 4.16 | 0.0 | 83.66 Neigh | 0.24946 | 0.24946 | 0.24946 | 0.0 | 5.02 Comm | 0.2264 | 0.2264 | 0.2264 | 0.0 | 4.55 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.02 Other | | 0.3355 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529615 -456.62676 -456.62676 161.84056 -746.75282 509.76882 722.50567 -456.62676 0 1529700 -456.62812 -456.62812 1.3982865 -28.592474 43.264347 -10.477014 -456.62812 0 1529800 -456.62812 -456.62812 -0.77441094 0.64654577 0.43959577 -3.4093744 -456.62812 0 1529900 -456.62812 -456.62812 -0.082181694 -0.053367116 -0.1981385 0.0049605298 -456.62812 0 1529958 -456.62812 -456.62812 -0.055519664 -0.039983763 -0.082690344 -0.043884885 -456.62812 0 Loop time of 3.45693 on 1 procs for 343 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 = -456.626763862 -456.628124322 -456.628124322 Force two-norm initial, final = 0.967052 9.47188e-05 Force max component initial, final = 0.610701 6.76194e-05 Final line search alpha, max atom move = 1 6.76194e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8347 | 2.8347 | 2.8347 | 0.0 | 82.00 Neigh | 0.23948 | 0.23948 | 0.23948 | 0.0 | 6.93 Comm | 0.077795 | 0.077795 | 0.077795 | 0.0 | 2.25 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.02 Other | | 0.3042 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529958 -456.55904 -456.55904 113.75049 -681.47312 369.60877 653.11582 -456.55904 0 1530000 -456.56007 -456.56007 -4.6984277 3.5064289 -5.5797282 -12.021984 -456.56007 0 1530100 -456.56011 -456.56011 2.3159195 4.8765339 2.7997149 -0.72849024 -456.56011 0 1530200 -456.56011 -456.56011 -0.15923584 -0.58210232 0.03592193 0.068472879 -456.56011 0 1530261 -456.56011 -456.56011 0.00080943773 0.0025188979 0.0097505407 -0.0098411254 -456.56011 0 Loop time of 3.11127 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 = -456.559040222 -456.560108643 -456.560108643 Force two-norm initial, final = 0.847818 1.16375e-05 Force max component initial, final = 0.557377 8.0482e-06 Final line search alpha, max atom move = 1 8.0482e-06 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4287 | 2.4287 | 2.4287 | 0.0 | 78.06 Neigh | 0.30332 | 0.30332 | 0.30332 | 0.0 | 9.75 Comm | 0.072205 | 0.072205 | 0.072205 | 0.0 | 2.32 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.02 Other | | 0.3064 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530261 -456.50404 -456.50404 24.995668 -523.89967 320.5774 278.30927 -456.50404 0 1530300 -456.50459 -456.50459 -19.169645 -26.252329 -43.944245 12.687641 -456.50459 0 1530400 -456.50461 -456.50461 -6.003656 -12.30275 -6.1993166 0.49109904 -456.50461 0 1530500 -456.50461 -456.50461 0.41045273 19.850257 -5.1901967 -13.428702 -456.50461 0 1530600 -456.50461 -456.50461 -2.2848283 -0.10284241 -8.2534663 1.5018237 -456.50461 0 1530700 -456.50461 -456.50461 -0.36806718 -0.3036106 -0.43473003 -0.3658609 -456.50461 0 1530800 -456.50462 -456.50462 -0.072545609 -0.13137802 -0.10511896 0.018860151 -456.50462 0 1530900 -456.50462 -456.50462 -0.083595709 -0.11941491 -0.10635932 -0.025012892 -456.50462 0 1531000 -456.50462 -456.50462 -0.0014252082 0.012371676 -0.0050782218 -0.011569079 -456.50462 0 1531079 -456.50462 -456.50462 3.1515629e-05 8.9428829e-05 7.2432086e-05 -6.7314028e-05 -456.50462 0 Loop time of 7.74193 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 = -456.504041354 -456.504615059 -456.504615059 Force two-norm initial, final = 0.568564 4.89794e-07 Force max component initial, final = 0.428527 1.16668e-07 Final line search alpha, max atom move = 1 1.16668e-07 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6579 | 6.6579 | 6.6579 | 0.0 | 86.00 Neigh | 0.13825 | 0.13825 | 0.13825 | 0.0 | 1.79 Comm | 0.22664 | 0.22664 | 0.22664 | 0.0 | 2.93 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.022079 | 0.022079 | 0.022079 | 0.0 | 0.29 Other | | 0.6967 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531079 -456.46656 -456.46656 19.486061 -362.38307 137.20719 283.63407 -456.46656 0 1531100 -456.46681 -456.46681 13.476748 3.300865 20.398337 16.731041 -456.46681 0 1531200 -456.46683 -456.46683 5.2343987 7.0593605 6.4482499 2.1955858 -456.46683 0 1531300 -456.46684 -456.46684 -3.9033212 -1.0173304 -7.0880419 -3.6045913 -456.46684 0 1531400 -456.46684 -456.46684 0.80144639 0.029281503 1.3351094 1.0399482 -456.46684 0 1531500 -456.46684 -456.46684 0.040640452 0.23945104 -0.049459692 -0.068069996 -456.46684 0 1531562 -456.46684 -456.46684 0.0088288285 0.020304895 0.0022651109 0.0039164797 -456.46684 0 Loop time of 4.71262 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 = -456.466564931 -456.466836442 -456.466836442 Force two-norm initial, final = 0.403621 1.92175e-05 Force max component initial, final = 0.296419 1.6611e-05 Final line search alpha, max atom move = 1 1.6611e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9245 | 3.9245 | 3.9245 | 0.0 | 83.28 Neigh | 0.18991 | 0.18991 | 0.18991 | 0.0 | 4.03 Comm | 0.17834 | 0.17834 | 0.17834 | 0.0 | 3.78 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.02 Other | | 0.4187 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531562 -456.44941 -456.44941 -117.84939 -180.30054 5.5540647 -178.80171 -456.44941 0 1531600 -456.44947 -456.44947 0.52296663 20.405977 -10.472023 -8.3650542 -456.44947 0 1531700 -456.44949 -456.44949 -3.7192355 -10.691167 -7.1815038 6.7149645 -456.44949 0 1531800 -456.44949 -456.44949 3.2219619 -3.4459396 4.3363557 8.7754695 -456.44949 0 1531900 -456.4495 -456.4495 -1.1743949 -1.2396074 -0.21108402 -2.0724932 -456.4495 0 1532000 -456.4495 -456.4495 -0.5969732 -0.79188448 0.031244861 -1.03028 -456.4495 0 1532100 -456.4495 -456.4495 0.060918137 0.057417517 0.088818768 0.036518126 -456.4495 0 1532200 -456.4495 -456.4495 -0.003032969 -0.0032365044 -0.0033959525 -0.0024664502 -456.4495 0 1532300 -456.4495 -456.4495 0.00010169301 7.2226374e-05 0.00011198811 0.00012086454 -456.4495 0 1532389 -456.4495 -456.4495 7.4214332e-11 2.0458327e-09 1.0902179e-09 -2.9134075e-09 -456.4495 0 Loop time of 8.01729 on 1 procs for 827 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.449408545 -456.449495894 -456.449495894 Force two-norm initial, final = 0.210581 6.43441e-12 Force max component initial, final = 0.147483 2.38307e-12 Final line search alpha, max atom move = 1 2.38307e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8426 | 6.8426 | 6.8426 | 0.0 | 85.35 Neigh | 0.26022 | 0.26022 | 0.26022 | 0.0 | 3.25 Comm | 0.21747 | 0.21747 | 0.21747 | 0.0 | 2.71 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0016577 | 0.0016577 | 0.0016577 | 0.0 | 0.02 Other | | 0.695 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532389 -456.45445 -456.45445 -70.500193 -35.346769 -39.600077 -136.55373 -456.45445 0 1532400 -456.45448 -456.45448 -24.392758 13.46324 -52.059359 -34.582155 -456.45448 0 1532500 -456.4545 -456.4545 2.2460208 1.0429484 -5.5117765 11.20689 -456.4545 0 1532600 -456.4545 -456.4545 -0.73232121 -1.6916512 -0.65190275 0.14659029 -456.4545 0 1532700 -456.4545 -456.4545 0.17479957 -0.014227325 -0.071198768 0.60982481 -456.4545 0 1532800 -456.4545 -456.4545 0.0028542133 -0.0023571354 0.012451945 -0.0015321694 -456.4545 0 1532900 -456.4545 -456.4545 -0.0071401606 -0.007142706 -0.0061917351 -0.0080860405 -456.4545 0 1533000 -456.4545 -456.4545 -2.2157651e-05 -4.2173006e-05 -5.0483661e-05 2.6183714e-05 -456.4545 0 1533036 -456.4545 -456.4545 -1.8588707e-05 -1.9898848e-05 -1.6951752e-05 -1.8915522e-05 -456.4545 0 Loop time of 6.21253 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 = -456.45444761 -456.454501307 -456.454501307 Force two-norm initial, final = 0.124198 2.69789e-08 Force max component initial, final = 0.111691 1.62754e-08 Final line search alpha, max atom move = 1 1.62754e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2735 | 5.2735 | 5.2735 | 0.0 | 84.88 Neigh | 0.10395 | 0.10395 | 0.10395 | 0.0 | 1.67 Comm | 0.18592 | 0.18592 | 0.18592 | 0.0 | 2.99 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.01 Modify | 0.0013072 | 0.0013072 | 0.0013072 | 0.0 | 0.02 Other | | 0.6475 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533036 -456.48114 -456.48114 -211.06661 146.64261 -174.43235 -605.4101 -456.48114 0 1533100 -456.4816 -456.4816 -4.4215844 -0.68696148 -1.4042422 -11.17355 -456.4816 0 1533200 -456.48162 -456.48162 0.3835972 -4.2144866 -2.7944668 8.159745 -456.48162 0 1533300 -456.48163 -456.48163 -1.2513489 -0.59279194 -1.5469412 -1.6143136 -456.48163 0 1533400 -456.48163 -456.48163 -0.016998416 -0.36984902 0.012278377 0.30657539 -456.48163 0 1533500 -456.48163 -456.48163 -0.36900685 -0.53086502 0.14866657 -0.72482209 -456.48163 0 1533600 -456.48163 -456.48163 0.04248199 0.015288644 0.044569465 0.067587863 -456.48163 0 1533700 -456.48163 -456.48163 -0.00070856776 0.00040246077 -0.0014948562 -0.0010333078 -456.48163 0 1533800 -456.48163 -456.48163 -5.2076248e-05 -3.9436073e-05 -4.2204941e-05 -7.4587731e-05 -456.48163 0 1533900 -456.48163 -456.48163 4.9932917e-08 5.0266353e-08 1.4737869e-08 8.4794529e-08 -456.48163 0 1533996 -456.48163 -456.48163 9.8184212e-10 1.0510668e-09 1.2298619e-09 6.6459765e-10 -456.48163 0 Loop time of 9.28137 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.481143212 -456.481626003 -456.481626003 Force two-norm initial, final = 0.536989 2.79868e-12 Force max component initial, final = 0.495163 1.0058e-12 Final line search alpha, max atom move = 1 1.0058e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8541 | 7.8541 | 7.8541 | 0.0 | 84.62 Neigh | 0.2058 | 0.2058 | 0.2058 | 0.0 | 2.22 Comm | 0.32582 | 0.32582 | 0.32582 | 0.0 | 3.51 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.0019178 | 0.0019178 | 0.0019178 | 0.0 | 0.02 Other | | 0.8933 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533996 -456.52799 -456.52799 -94.542418 453.48422 -278.3748 -458.73668 -456.52799 0 1534000 -456.52832 -456.52832 198.94968 210.61354 -0.25246745 386.48796 -456.52832 0 1534100 -456.52853 -456.52853 0.15932134 -0.71340248 -0.0070290291 1.1983955 -456.52853 0 1534200 -456.52853 -456.52853 -0.2116265 -0.90594832 1.6387165 -1.3676477 -456.52853 0 1534300 -456.52853 -456.52853 0.048639014 -0.019740457 -0.025459057 0.19111656 -456.52853 0 1534400 -456.52853 -456.52853 0.0010033095 0.0054788663 0.0042523218 -0.0067212596 -456.52853 0 1534500 -456.52853 -456.52853 2.8055134e-06 2.0595791e-05 -1.9645441e-05 7.4661905e-06 -456.52853 0 1534600 -456.52853 -456.52853 -4.1412454e-08 -2.0798151e-07 6.0191076e-08 2.3553074e-08 -456.52853 0 1534700 -456.52853 -456.52853 -6.698663e-09 -1.8295926e-08 2.0703669e-08 -2.2503732e-08 -456.52853 0 1534779 -456.52853 -456.52853 -8.0635831e-10 4.1861228e-09 -7.4032468e-09 7.9804902e-10 -456.52853 0 Loop time of 7.54087 on 1 procs for 783 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 = -456.527987889 -456.528531331 -456.528531331 Force two-norm initial, final = 0.588371 7.52836e-12 Force max component initial, final = 0.375153 6.05459e-12 Final line search alpha, max atom move = 1 6.05459e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4845 | 6.4845 | 6.4845 | 0.0 | 85.99 Neigh | 0.091054 | 0.091054 | 0.091054 | 0.0 | 1.21 Comm | 0.24233 | 0.24233 | 0.24233 | 0.0 | 3.21 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.0015969 | 0.0015969 | 0.0015969 | 0.0 | 0.02 Other | | 0.7211 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534779 -456.58929 -456.58929 -186.56498 660.88917 -369.10025 -851.48387 -456.58929 0 1534800 -456.59032 -456.59032 -13.384448 -34.921383 -27.937064 22.705101 -456.59032 0 1534900 -456.59056 -456.59056 -8.4285049 -15.975452 4.1821696 -13.492232 -456.59056 0 1535000 -456.59057 -456.59057 -2.7375019 -7.0023272 -0.264875 -0.94530336 -456.59057 0 1535100 -456.59057 -456.59057 0.5730331 2.632112 -2.3035835 1.3905708 -456.59057 0 1535200 -456.59057 -456.59057 -0.1590984 -0.41022482 -0.58810835 0.52103797 -456.59057 0 1535300 -456.59057 -456.59057 0.27647433 0.22169668 0.25574128 0.35198504 -456.59057 0 1535400 -456.59057 -456.59057 -0.10963569 0.032501133 -0.088913541 -0.27249467 -456.59057 0 1535500 -456.59057 -456.59057 0.023522958 -0.10328126 0.23601124 -0.062161108 -456.59057 0 1535600 -456.59057 -456.59057 -0.00019291652 0.00076572662 -0.00034980332 -0.00099467285 -456.59057 0 1535700 -456.59057 -456.59057 2.2624879e-07 -6.0231983e-06 9.531718e-06 -2.8297734e-06 -456.59057 0 1535800 -456.59057 -456.59057 -3.6194528e-08 -2.453294e-07 4.3421135e-09 1.324037e-07 -456.59057 0 1535836 -456.59057 -456.59057 1.357163e-08 1.5021591e-08 9.3401305e-09 1.6353167e-08 -456.59057 0 Loop time of 10.2595 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.589290039 -456.590574064 -456.590574064 Force two-norm initial, final = 0.947359 3.11722e-11 Force max component initial, final = 0.6963 1.33744e-11 Final line search alpha, max atom move = 1 1.33744e-11 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4426 | 8.4426 | 8.4426 | 0.0 | 82.29 Neigh | 0.35581 | 0.35581 | 0.35581 | 0.0 | 3.47 Comm | 0.4738 | 0.4738 | 0.4738 | 0.0 | 4.62 Output | 0.016737 | 0.016737 | 0.016737 | 0.0 | 0.16 Modify | 0.022519 | 0.022519 | 0.022519 | 0.0 | 0.22 Other | | 0.9481 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 65 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535836 -456.66172 -456.66172 -177.04269 628.51301 -463.17262 -696.46847 -456.66172 0 1535900 -456.66295 -456.66295 -13.441315 -29.602509 1.117203 -11.838638 -456.66295 0 1536000 -456.66299 -456.66299 3.1493184 0.76898609 7.7290455 0.94992367 -456.66299 0 1536100 -456.66299 -456.66299 -1.6659235 2.9464795 -2.635669 -5.3085811 -456.66299 0 1536200 -456.66299 -456.66299 -6.778315 -8.2792608 -3.2149536 -8.8407306 -456.66299 0 1536300 -456.663 -456.663 -0.044938756 -0.074693746 0.010152644 -0.070275165 -456.663 0 1536400 -456.663 -456.663 -0.025925509 -0.16917306 0.056796791 0.034599738 -456.663 0 1536500 -456.663 -456.663 -0.0010665151 -0.0017033018 -0.001507994 1.1750424e-05 -456.663 0 1536600 -456.663 -456.663 -1.0743448e-06 5.3040038e-06 3.9270076e-06 -1.2454046e-05 -456.663 0 1536658 -456.663 -456.663 4.9951188e-09 4.016906e-08 -7.7806136e-08 5.2622432e-08 -456.663 0 Loop time of 8.27635 on 1 procs for 822 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 = -456.661715676 -456.66299508 -456.66299508 Force two-norm initial, final = 0.877082 8.63617e-11 Force max component initial, final = 0.569472 6.36224e-11 Final line search alpha, max atom move = 1 6.36224e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.762 | 6.762 | 6.762 | 0.0 | 81.70 Neigh | 0.47502 | 0.47502 | 0.47502 | 0.0 | 5.74 Comm | 0.32237 | 0.32237 | 0.32237 | 0.0 | 3.90 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.0017121 | 0.0017121 | 0.0017121 | 0.0 | 0.02 Other | | 0.7149 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536658 -456.73488 -456.73488 -145.37123 843.00357 -588.15206 -690.9652 -456.73488 0 1536700 -456.73619 -456.73619 -11.142757 -15.08907 -10.817948 -7.5212516 -456.73619 0 1536800 -456.73625 -456.73625 -0.80897848 -1.2937681 1.1103312 -2.2434986 -456.73625 0 1536900 -456.73625 -456.73625 -0.0076437684 0.038987485 0.6623571 -0.72427589 -456.73625 0 1537000 -456.73625 -456.73625 -0.063353054 -0.10218405 -0.14823116 0.06035604 -456.73625 0 1537100 -456.73625 -456.73625 -0.079304494 -0.085730797 -0.10583071 -0.046351971 -456.73625 0 1537200 -456.73625 -456.73625 -0.0027627619 -0.0035655759 -0.0041144794 -0.00060823052 -456.73625 0 1537222 -456.73625 -456.73625 -0.00021152339 -0.00025853375 -0.00022051408 -0.00015552234 -456.73625 0 Loop time of 5.63537 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 = -456.734884084 -456.736248963 -456.736248963 Force two-norm initial, final = 1.03101 5.40686e-07 Force max component initial, final = 0.689214 2.1128e-07 Final line search alpha, max atom move = 1 2.1128e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.288 | 4.288 | 4.288 | 0.0 | 76.09 Neigh | 0.29315 | 0.29315 | 0.29315 | 0.0 | 5.20 Comm | 0.38799 | 0.38799 | 0.38799 | 0.0 | 6.88 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.017435 | 0.017435 | 0.017435 | 0.0 | 0.31 Other | | 0.6486 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537222 -456.79958 -456.79958 -126.66123 881.94975 -651.92918 -610.00427 -456.79958 0 1537300 -456.80072 -456.80072 0.14840359 0.528085 3.0509629 -3.1338371 -456.80072 0 1537400 -456.80073 -456.80073 2.3483294 2.0185908 2.1592803 2.8671173 -456.80073 0 1537500 -456.80073 -456.80073 -0.0081101733 0.984992 -0.088064771 -0.92125775 -456.80073 0 1537600 -456.80073 -456.80073 0.0087225701 0.052628027 -0.012570354 -0.013889962 -456.80073 0 1537700 -456.80073 -456.80073 0.00035940007 0.00038843828 0.00025704294 0.00043271898 -456.80073 0 1537800 -456.80073 -456.80073 -5.1162575e-07 -2.8737229e-07 -7.3680224e-07 -5.1070271e-07 -456.80073 0 1537892 -456.80073 -456.80073 -1.2513291e-08 -2.7566152e-08 4.2067058e-09 -1.4180427e-08 -456.80073 0 Loop time of 6.52584 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 = -456.799583343 -456.800732821 -456.800732821 Force two-norm initial, final = 1.04028 2.7408e-11 Force max component initial, final = 0.720992 2.25254e-11 Final line search alpha, max atom move = 1 2.25254e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2721 | 5.2721 | 5.2721 | 0.0 | 80.79 Neigh | 0.16912 | 0.16912 | 0.16912 | 0.0 | 2.59 Comm | 0.23251 | 0.23251 | 0.23251 | 0.0 | 3.56 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.021711 | 0.021711 | 0.021711 | 0.0 | 0.33 Other | | 0.8302 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537892 -456.84577 -456.84577 -26.691938 980.59834 -647.70977 -412.96438 -456.84577 0 1537900 -456.84631 -456.84631 27.176835 -44.554961 13.67224 112.41323 -456.84631 0 1538000 -456.84645 -456.84645 6.1419961 18.304281 -1.4595588 1.5812661 -456.84645 0 1538100 -456.84646 -456.84646 -1.6724884 0.37530135 -3.1397105 -2.253056 -456.84646 0 1538200 -456.84646 -456.84646 2.0441556 2.910111 4.3400858 -1.11773 -456.84646 0 1538300 -456.84646 -456.84646 0.038683164 -0.21120984 0.063258384 0.26400095 -456.84646 0 1538400 -456.84646 -456.84646 -0.0084030086 0.10328334 -0.013930806 -0.11456156 -456.84646 0 1538500 -456.84646 -456.84646 0.042101971 0.02170867 0.035100368 0.069496874 -456.84646 0 1538600 -456.84646 -456.84646 0.0035156756 0.0069016841 0.0025591586 0.0010861841 -456.84646 0 1538700 -456.84646 -456.84646 1.3567007e-07 1.5072092e-07 2.9842865e-07 -4.2139347e-08 -456.84646 0 1538749 -456.84646 -456.84646 1.1162568e-07 3.5889107e-07 -8.3823214e-08 5.9809187e-08 -456.84646 0 Loop time of 8.46486 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 = -456.845769874 -456.846458486 -456.846458486 Force two-norm initial, final = 1.025 3.12181e-10 Force max component initial, final = 0.801578 2.93248e-10 Final line search alpha, max atom move = 1 2.93248e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0081 | 7.0081 | 7.0081 | 0.0 | 82.79 Neigh | 0.39652 | 0.39652 | 0.39652 | 0.0 | 4.68 Comm | 0.22846 | 0.22846 | 0.22846 | 0.0 | 2.70 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.0016909 | 0.0016909 | 0.0016909 | 0.0 | 0.02 Other | | 0.8297 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538749 -456.86154 -456.86154 2.1369001 854.06843 -710.59294 -137.06479 -456.86154 0 1538800 -456.86182 -456.86182 -0.57528235 14.338959 -6.7646331 -9.3001727 -456.86182 0 1538900 -456.86182 -456.86182 -1.0262017 -1.6723777 -0.56930303 -0.83692422 -456.86182 0 1539000 -456.86182 -456.86182 0.11745943 -1.4455741 1.5714201 0.22653232 -456.86182 0 1539100 -456.86182 -456.86182 0.089419747 0.005256909 0.21405575 0.04894658 -456.86182 0 1539200 -456.86182 -456.86182 -0.037845068 0.0011162143 -0.017339404 -0.097312014 -456.86182 0 1539300 -456.86182 -456.86182 0.025498662 0.03840076 0.003646674 0.034448551 -456.86182 0 1539400 -456.86182 -456.86182 -0.014399765 -0.019307802 -0.0034196466 -0.020471847 -456.86182 0 1539500 -456.86182 -456.86182 8.223358e-06 3.8845192e-05 6.3763742e-05 -7.793886e-05 -456.86182 0 1539600 -456.86182 -456.86182 7.8269002e-07 8.3292647e-07 7.8489215e-07 7.3025143e-07 -456.86182 0 1539658 -456.86182 -456.86182 -1.1590375e-08 -9.1497993e-08 3.5256897e-08 2.1469973e-08 -456.86182 0 Loop time of 8.69891 on 1 procs for 909 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 = -456.861539784 -456.861823811 -456.861823811 Force two-norm initial, final = 0.916181 8.46418e-11 Force max component initial, final = 0.698123 7.47646e-11 Final line search alpha, max atom move = 1 7.47646e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9858 | 6.9858 | 6.9858 | 0.0 | 80.31 Neigh | 0.11783 | 0.11783 | 0.11783 | 0.0 | 1.35 Comm | 0.37438 | 0.37438 | 0.37438 | 0.0 | 4.30 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.018229 | 0.018229 | 0.018229 | 0.0 | 0.21 Other | | 1.202 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539658 -456.8381 -456.8381 -16.045077 511.50307 -765.47194 205.83364 -456.8381 0 1539700 -456.83837 -456.83837 4.9897166 -19.505372 23.052693 11.421828 -456.83837 0 1539800 -456.83838 -456.83838 2.0319654 1.7468611 1.5256117 2.8234233 -456.83838 0 1539900 -456.83838 -456.83838 -0.397569 -0.60167588 -0.045912656 -0.54511847 -456.83838 0 1540000 -456.83838 -456.83838 -0.15526217 0.079379833 -0.28563143 -0.25953493 -456.83838 0 1540100 -456.83838 -456.83838 -0.00089999154 -0.00031442428 -0.002630827 0.0002452766 -456.83838 0 1540200 -456.83838 -456.83838 -3.7372648e-07 2.1634012e-06 -3.1279146e-06 -1.5666598e-07 -456.83838 0 1540300 -456.83838 -456.83838 -4.9103762e-08 -8.7322867e-08 -6.0887572e-08 8.9915219e-10 -456.83838 0 1540400 -456.83838 -456.83838 -4.2382172e-09 -1.1816759e-09 -2.8599857e-09 -8.6729902e-09 -456.83838 0 1540433 -456.83838 -456.83838 -2.4136809e-09 -4.3501207e-09 1.8767604e-10 -3.0785981e-09 -456.83838 0 Loop time of 7.37137 on 1 procs for 775 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 = -456.838100148 -456.838380041 -456.838380041 Force two-norm initial, final = 0.774028 5.58807e-12 Force max component initial, final = 0.625704 3.55498e-12 Final line search alpha, max atom move = 1 3.55498e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8464 | 5.8464 | 5.8464 | 0.0 | 79.31 Neigh | 0.094023 | 0.094023 | 0.094023 | 0.0 | 1.28 Comm | 0.43249 | 0.43249 | 0.43249 | 0.0 | 5.87 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0015481 | 0.0015481 | 0.0015481 | 0.0 | 0.02 Other | | 0.9966 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540433 -456.76909 -456.76909 138.00528 459.51787 -704.26932 658.7673 -456.76909 0 1540500 -456.77029 -456.77029 12.345218 20.65156 6.1721445 10.211949 -456.77029 0 1540600 -456.77032 -456.77032 -0.21728951 1.5156026 0.28106177 -2.4485329 -456.77032 0 1540700 -456.77032 -456.77032 -1.2795203 -1.8320021 -0.95929709 -1.0472616 -456.77032 0 1540800 -456.77032 -456.77032 -0.13559732 -0.99401446 0.65759215 -0.070369634 -456.77032 0 1540900 -456.77032 -456.77032 -0.012570243 0.062707869 -0.050619029 -0.049799568 -456.77032 0 1541000 -456.77032 -456.77032 -0.0059517491 0.0010380636 -0.014900838 -0.0039924727 -456.77032 0 1541100 -456.77032 -456.77032 -1.6818888e-06 -2.6984654e-06 9.6105954e-06 -1.1957797e-05 -456.77032 0 1541200 -456.77032 -456.77032 -9.5736208e-08 -1.3268813e-06 9.5671103e-07 8.2961604e-08 -456.77032 0 1541300 -456.77032 -456.77032 -4.5024068e-09 -1.269542e-08 -5.3830327e-09 4.5712323e-09 -456.77032 0 1541378 -456.77032 -456.77032 -4.9253315e-10 -1.6863298e-08 1.5597163e-09 1.3825982e-08 -456.77032 0 Loop time of 9.2412 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.769092886 -456.770319448 -456.770319448 Force two-norm initial, final = 0.893725 1.83945e-11 Force max component initial, final = 0.575671 1.37828e-11 Final line search alpha, max atom move = 1 1.37828e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6291 | 7.6291 | 7.6291 | 0.0 | 82.56 Neigh | 0.37574 | 0.37574 | 0.37574 | 0.0 | 4.07 Comm | 0.36685 | 0.36685 | 0.36685 | 0.0 | 3.97 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.018264 | 0.018264 | 0.018264 | 0.0 | 0.20 Other | | 0.8508 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 Neighbor list builds = 65 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541378 -456.65308 -456.65308 204.46056 85.396434 -580.58179 1108.567 -456.65308 0 1541400 -456.65574 -456.65574 -18.095966 -190.7738 151.20837 -14.722467 -456.65574 0 1541500 -456.65615 -456.65615 -4.0163232 13.724249 -5.0160433 -20.757176 -456.65615 0 1541600 -456.65616 -456.65616 0.018546275 8.3958878 1.29754 -9.637789 -456.65616 0 1541700 -456.65616 -456.65616 -0.083087532 -0.011260091 -0.096250081 -0.14175242 -456.65616 0 1541769 -456.65616 -456.65616 -0.0087410043 -0.02667839 -0.016440447 0.016895823 -456.65616 0 Loop time of 4.05316 on 1 procs for 391 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.653084779 -456.656158667 -456.656158667 Force two-norm initial, final = 1.0722 3.96899e-05 Force max component initial, final = 0.906216 2.18121e-05 Final line search alpha, max atom move = 1 2.18121e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4799 | 3.4799 | 3.4799 | 0.0 | 85.86 Neigh | 0.30098 | 0.30098 | 0.30098 | 0.0 | 7.43 Comm | 0.065534 | 0.065534 | 0.065534 | 0.0 | 1.62 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.02 Other | | 0.2057 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4794 ave 4794 max 4794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541769 -456.49637 -456.49637 355.48626 6.0439416 -493.60405 1554.0189 -456.49637 0 1541800 -456.50193 -456.50193 35.922374 -94.564363 -53.330056 255.66154 -456.50193 0 1541900 -456.50242 -456.50242 8.6348627 -9.8854144 -0.067812174 35.857815 -456.50242 0 1542000 -456.50244 -456.50244 -2.0898088 6.1387823 -5.5596805 -6.8485282 -456.50244 0 1542100 -456.50244 -456.50244 0.07835216 0.39446464 0.099686038 -0.25909419 -456.50244 0 1542200 -456.50244 -456.50244 -0.014525365 -0.00011182089 0.0090614389 -0.052525713 -456.50244 0 1542275 -456.50244 -456.50244 0.0053103047 0.0085055919 0.00413053 0.0032947921 -456.50244 0 Loop time of 5.37079 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 = -456.496369669 -456.502444929 -456.502444929 Force two-norm initial, final = 1.40146 8.23141e-06 Force max component initial, final = 1.27055 6.95634e-06 Final line search alpha, max atom move = 1 6.95634e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1799 | 4.1799 | 4.1799 | 0.0 | 77.83 Neigh | 0.56621 | 0.56621 | 0.56621 | 0.0 | 10.54 Comm | 0.18887 | 0.18887 | 0.18887 | 0.0 | 3.52 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.02 Other | | 0.4346 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542275 -456.31038 -456.31038 393.05502 -232.23885 -463.23505 1874.639 -456.31038 0 1542300 -456.31743 -456.31743 -26.565882 -194.84012 272.81186 -157.66938 -456.31743 0 1542400 -456.31848 -456.31848 1.8257024 1.6375173 2.8099576 1.0296323 -456.31848 0 1542500 -456.31849 -456.31849 -5.3203195 0.72632889 -13.898914 -2.7883728 -456.31849 0 1542600 -456.31849 -456.31849 0.0079730497 -0.030029808 0.032716722 0.021232236 -456.31849 0 1542700 -456.31849 -456.31849 -0.00018583665 0.0011877105 -0.0025052933 0.00076007283 -456.31849 0 1542800 -456.31849 -456.31849 -0.0003984633 -0.0002578753 -0.00033152962 -0.00060598499 -456.31849 0 1542825 -456.31849 -456.31849 0.00083839905 0.0010028763 0.00052287683 0.00098944404 -456.31849 0 Loop time of 5.63656 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 = -456.310379594 -456.318493903 -456.318493903 Force two-norm initial, final = 1.67262 1.23353e-06 Force max component initial, final = 1.53309 8.20521e-07 Final line search alpha, max atom move = 1 8.20521e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2971 | 4.2971 | 4.2971 | 0.0 | 76.24 Neigh | 0.40937 | 0.40937 | 0.40937 | 0.0 | 7.26 Comm | 0.23437 | 0.23437 | 0.23437 | 0.0 | 4.16 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.02 Other | | 0.6944 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 91 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542825 -456.1069 -456.1069 500.30974 -299.9725 -371.95366 2172.8554 -456.1069 0 1542900 -456.11674 -456.11674 -21.161276 -48.966241 -25.222372 10.704785 -456.11674 0 1543000 -456.11687 -456.11687 1.3682103 0.28351526 -3.4293635 7.2504791 -456.11687 0 1543100 -456.11687 -456.11687 -0.053928221 -1.2356759 -1.2998739 2.3737651 -456.11687 0 1543200 -456.11687 -456.11687 0.40050724 0.43155149 -0.41608095 1.1860512 -456.11687 0 1543300 -456.11687 -456.11687 -0.0067912697 -0.011997741 0.077228592 -0.085604659 -456.11687 0 1543320 -456.11687 -456.11687 -0.0099025588 -0.011553895 -0.006614453 -0.011539329 -456.11687 0 Loop time of 5.09536 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 = -456.106898951 -456.116872224 -456.116872224 Force two-norm initial, final = 1.90983 1.67175e-05 Force max component initial, final = 1.77749 9.45614e-06 Final line search alpha, max atom move = 1 9.45614e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8738 | 3.8738 | 3.8738 | 0.0 | 76.03 Neigh | 0.38511 | 0.38511 | 0.38511 | 0.0 | 7.56 Comm | 0.20641 | 0.20641 | 0.20641 | 0.0 | 4.05 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.021395 | 0.021395 | 0.021395 | 0.0 | 0.42 Other | | 0.6084 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543320 -455.89801 -455.89801 519.69073 -434.75767 -290.84016 2284.67 -455.89801 0 1543400 -455.90849 -455.90849 -59.733013 -5.3381974 -135.99469 -37.866147 -455.90849 0 1543500 -455.90868 -455.90868 -2.9163446 0.39658538 0.43212801 -9.5777473 -455.90868 0 1543600 -455.90868 -455.90868 -1.748678 -2.7486738 0.75469343 -3.2520535 -455.90868 0 1543700 -455.90869 -455.90869 -1.0736387 -0.22801295 -5.2368037 2.2439005 -455.90869 0 1543800 -455.90869 -455.90869 0.5768959 0.71301833 0.53444726 0.48322211 -455.90869 0 1543900 -455.90869 -455.90869 0.070990223 0.07837715 0.14084644 -0.00625292 -455.90869 0 1543920 -455.90869 -455.90869 0.044859278 0.093040627 0.11083338 -0.069296169 -455.90869 0 Loop time of 6.08072 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 = -455.898012806 -455.90868615 -455.90868615 Force two-norm initial, final = 2.01035 0.000165733 Force max component initial, final = 1.86954 9.07251e-05 Final line search alpha, max atom move = 1 9.07251e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9358 | 4.9358 | 4.9358 | 0.0 | 81.17 Neigh | 0.51158 | 0.51158 | 0.51158 | 0.0 | 8.41 Comm | 0.13035 | 0.13035 | 0.13035 | 0.0 | 2.14 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.021523 | 0.021523 | 0.021523 | 0.0 | 0.35 Other | | 0.4812 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25093 ave 25093 max 25093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25093 Ave neighs/atom = 216.319 Neighbor list builds = 91 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543920 -455.69421 -455.69421 514.78268 -584.32232 -154.68605 2283.3564 -455.69421 0 1544000 -455.70441 -455.70441 22.467898 34.499398 28.573066 4.3312303 -455.70441 0 1544100 -455.70457 -455.70457 -0.10556841 -2.6092919 0.62100616 1.6715805 -455.70457 0 1544200 -455.70457 -455.70457 -0.7867171 -1.2205857 0.050063058 -1.1896286 -455.70457 0 1544300 -455.70457 -455.70457 -0.0040225397 0.03169786 0.016549387 -0.060314866 -455.70457 0 1544400 -455.70457 -455.70457 -7.5063291e-05 -9.2539303e-06 -1.1674547e-05 -0.0002042614 -455.70457 0 1544420 -455.70457 -455.70457 -0.00025289669 -0.00035390715 -0.00035714084 -4.7642074e-05 -455.70457 0 Loop time of 5.16399 on 1 procs for 500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.694208709 -455.704573303 -455.704573303 Force two-norm initial, final = 2.02314 4.36799e-07 Force max component initial, final = 1.86909 2.92429e-07 Final line search alpha, max atom move = 1 2.92429e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9319 | 3.9319 | 3.9319 | 0.0 | 76.14 Neigh | 0.40173 | 0.40173 | 0.40173 | 0.0 | 7.78 Comm | 0.31357 | 0.31357 | 0.31357 | 0.0 | 6.07 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.02 Other | | 0.5155 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 91 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544420 -455.50336 -455.50336 617.37398 -494.55836 57.408477 2289.2718 -455.50336 0 1544500 -455.5139 -455.5139 -5.2787393 1.3196363 -12.208518 -4.9473361 -455.5139 0 1544600 -455.51407 -455.51407 -4.3261601 7.389965 -13.463606 -6.9048391 -455.51407 0 1544700 -455.51408 -455.51408 3.1188616 11.82698 2.7881859 -5.2585809 -455.51408 0 1544800 -455.51408 -455.51408 3.3486205 2.1127271 5.6335835 2.2995508 -455.51408 0 1544900 -455.51408 -455.51408 0.30209879 -0.03529321 0.76569696 0.1758926 -455.51408 0 1545000 -455.51408 -455.51408 0.065647135 0.070243391 0.072365712 0.054332301 -455.51408 0 1545100 -455.51408 -455.51408 0.049918824 0.065485535 0.0018045715 0.082466365 -455.51408 0 1545200 -455.51408 -455.51408 -0.00053721488 -9.4939073e-05 0.0017326825 -0.0032493881 -455.51408 0 1545300 -455.51408 -455.51408 -1.3568207e-07 -3.4467552e-06 3.6742377e-06 -6.3452865e-07 -455.51408 0 1545304 -455.51408 -455.51408 -5.5084142e-09 1.2813243e-09 -2.8864105e-08 1.1057538e-08 -455.51408 0 Loop time of 8.93384 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 = -455.503363469 -455.514083109 -455.514083109 Force two-norm initial, final = 2.00252 4.19501e-10 Force max component initial, final = 1.87458 9.18233e-11 Final line search alpha, max atom move = 1 9.18233e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3319 | 7.3319 | 7.3319 | 0.0 | 82.07 Neigh | 0.46647 | 0.46647 | 0.46647 | 0.0 | 5.22 Comm | 0.30594 | 0.30594 | 0.30594 | 0.0 | 3.42 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.0017877 | 0.0017877 | 0.0017877 | 0.0 | 0.02 Other | | 0.8274 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 120 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545304 -455.3372 -455.3372 535.83131 -437.24148 25.720562 2019.0149 -455.3372 0 1545400 -455.34492 -455.34492 -93.255606 -132.3379 -143.03725 -4.3916732 -455.34492 0 1545500 -455.34496 -455.34496 -2.1558415 -2.2230918 1.1430332 -5.3874658 -455.34496 0 1545600 -455.34496 -455.34496 0.79875899 -1.3839303 0.46765922 3.3125481 -455.34496 0 1545700 -455.34496 -455.34496 4.0886682 3.3382886 3.085339 5.8423769 -455.34496 0 1545800 -455.34496 -455.34496 -1.0588082 0.53322359 -1.9224649 -1.7871834 -455.34496 0 1545900 -455.34496 -455.34496 -0.081264869 -0.43743488 0.046742369 0.1468979 -455.34496 0 1546000 -455.34496 -455.34496 0.088469482 0.48690287 -0.27543942 0.053944992 -455.34496 0 1546100 -455.34496 -455.34496 0.00023703775 0.011766465 -0.0084212901 -0.002634062 -455.34496 0 1546144 -455.34496 -455.34496 -1.2517053e-05 -8.5499298e-06 -3.7759879e-05 8.7586488e-06 -455.34496 0 Loop time of 8.78326 on 1 procs for 840 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 = -455.337201864 -455.344959729 -455.344959729 Force two-norm initial, final = 1.76872 6.88826e-08 Force max component initial, final = 1.65413 3.09443e-08 Final line search alpha, max atom move = 1 3.09443e-08 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.404 | 7.404 | 7.404 | 0.0 | 84.30 Neigh | 0.44199 | 0.44199 | 0.44199 | 0.0 | 5.03 Comm | 0.25121 | 0.25121 | 0.25121 | 0.0 | 2.86 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.042493 | 0.042493 | 0.042493 | 0.0 | 0.48 Other | | 0.6432 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546144 -455.19337 -455.19337 357.65796 -503.70376 -100.46584 1677.1435 -455.19337 0 1546200 -455.19866 -455.19866 18.794186 125.69092 -52.254172 -17.054191 -455.19866 0 1546300 -455.19887 -455.19887 -3.8117334 -0.09528796 -9.0668695 -2.2730427 -455.19887 0 1546400 -455.19888 -455.19888 2.2799797 -0.38635937 1.348214 5.8780844 -455.19888 0 1546500 -455.19888 -455.19888 -1.2086696 -0.50375734 1.9522582 -5.0745097 -455.19888 0 1546600 -455.19888 -455.19888 0.28141988 1.0631026 0.5834821 -0.80232502 -455.19888 0 1546700 -455.19888 -455.19888 -0.10038425 -0.1047303 -0.18767043 -0.008752012 -455.19888 0 1546800 -455.19888 -455.19888 0.0019430173 -9.9808103e-05 0.001897217 0.004031643 -455.19888 0 1546900 -455.19888 -455.19888 -9.452939e-05 -4.8088529e-05 -0.00013890998 -9.6589665e-05 -455.19888 0 1547000 -455.19888 -455.19888 -1.9294049e-09 9.467714e-09 9.168702e-09 -2.4424631e-08 -455.19888 0 1547012 -455.19888 -455.19888 7.3814984e-09 3.2048533e-08 1.9737819e-08 -2.9641857e-08 -455.19888 0 Loop time of 9.22928 on 1 procs for 868 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 = -455.193371084 -455.198877604 -455.198877604 Force two-norm initial, final = 1.50191 4.21398e-11 Force max component initial, final = 1.37455 2.62775e-11 Final line search alpha, max atom move = 1 2.62775e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5473 | 7.5473 | 7.5473 | 0.0 | 81.78 Neigh | 0.591 | 0.591 | 0.591 | 0.0 | 6.40 Comm | 0.22623 | 0.22623 | 0.22623 | 0.0 | 2.45 Output | 0.016779 | 0.016779 | 0.016779 | 0.0 | 0.18 Modify | 0.018182 | 0.018182 | 0.018182 | 0.0 | 0.20 Other | | 0.8298 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547012 -455.07477 -455.07477 331.90192 -450.15889 -20.853775 1466.7184 -455.07477 0 1547100 -455.07908 -455.07908 13.306702 5.1809358 5.033052 29.706117 -455.07908 0 1547200 -455.07914 -455.07914 -1.3282381 -3.3561716 0.18695327 -0.81549594 -455.07914 0 1547300 -455.07914 -455.07914 -1.084141 -1.766521 -1.5295292 0.043627334 -455.07914 0 1547400 -455.07914 -455.07914 -0.11782808 -0.26782685 -0.083187855 -0.002469532 -455.07914 0 1547500 -455.07914 -455.07914 -0.022105277 -0.042500662 -0.011433044 -0.012382125 -455.07914 0 1547525 -455.07914 -455.07914 0.01124687 0.03971415 -0.00020996817 -0.0057635717 -455.07914 0 Loop time of 5.45129 on 1 procs for 513 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 = -455.074770037 -455.079135704 -455.079135704 Force two-norm initial, final = 1.30888 3.44071e-05 Force max component initial, final = 1.20243 3.25721e-05 Final line search alpha, max atom move = 1 3.25721e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4971 | 4.4971 | 4.4971 | 0.0 | 82.50 Neigh | 0.29825 | 0.29825 | 0.29825 | 0.0 | 5.47 Comm | 0.12537 | 0.12537 | 0.12537 | 0.0 | 2.30 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.021509 | 0.021509 | 0.021509 | 0.0 | 0.39 Other | | 0.5089 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547525 -454.98513 -454.98513 267.39552 -341.99198 -1.9068216 1146.0854 -454.98513 0 1547600 -454.98786 -454.98786 -42.686148 -12.810096 -53.945 -61.303347 -454.98786 0 1547700 -454.9879 -454.9879 1.0573598 2.2736656 -1.1074996 2.0059133 -454.9879 0 1547800 -454.9879 -454.9879 6.5150001 12.758336 1.4149117 5.3717523 -454.9879 0 1547900 -454.9879 -454.9879 -0.24337835 -0.5060663 -0.22192424 -0.0021444996 -454.9879 0 1548000 -454.9879 -454.9879 0.0048147563 0.01185915 -0.020566926 0.023152045 -454.9879 0 1548059 -454.9879 -454.9879 -0.0037855213 -0.0058421228 0.010843821 -0.016358262 -454.9879 0 Loop time of 5.69336 on 1 procs for 534 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 = -454.985127723 -454.987904377 -454.987904377 Force two-norm initial, final = 1.01989 1.71334e-05 Force max component initial, final = 0.93985 1.3414e-05 Final line search alpha, max atom move = 1 1.3414e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5072 | 4.5072 | 4.5072 | 0.0 | 79.17 Neigh | 0.49685 | 0.49685 | 0.49685 | 0.0 | 8.73 Comm | 0.17271 | 0.17271 | 0.17271 | 0.0 | 3.03 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.02 Other | | 0.5152 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548059 -454.9238 -454.9238 140.04963 -268.95727 -40.841982 729.94815 -454.9238 0 1548100 -454.92481 -454.92481 18.96068 23.533776 31.945225 1.4030388 -454.92481 0 1548200 -454.92484 -454.92484 -2.6930462 -3.1478308 -0.965148 -3.9661598 -454.92484 0 1548300 -454.92485 -454.92485 -1.2434776 -0.85765154 -2.9674954 0.094714159 -454.92485 0 1548400 -454.92485 -454.92485 -0.97921445 -0.94843103 -0.95486312 -1.0343492 -454.92485 0 1548500 -454.92485 -454.92485 -0.071692853 -0.078024615 -0.03004424 -0.1070097 -454.92485 0 1548600 -454.92485 -454.92485 -0.019988084 -0.039884688 -0.010661087 -0.0094184778 -454.92485 0 1548700 -454.92485 -454.92485 2.4651892e-05 -0.00065314804 -0.00064977488 0.0013768786 -454.92485 0 1548800 -454.92485 -454.92485 -2.2918032e-06 -8.4644139e-06 -1.0835004e-05 1.2424008e-05 -454.92485 0 1548900 -454.92485 -454.92485 1.1944704e-08 4.5370613e-08 -1.092369e-07 9.9700403e-08 -454.92485 0 1549000 -454.92485 -454.92485 -1.8925007e-09 7.5343313e-10 -9.6990992e-10 -5.4610252e-09 -454.92485 0 1549038 -454.92485 -454.92485 5.4464013e-09 6.9242757e-09 1.7693452e-09 7.6455831e-09 -454.92485 0 Loop time of 10.0163 on 1 procs for 979 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 = -454.923800605 -454.924845335 -454.924845335 Force two-norm initial, final = 0.666063 8.84698e-12 Force max component initial, final = 0.598736 6.27098e-12 Final line search alpha, max atom move = 1 6.27098e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5575 | 8.5575 | 8.5575 | 0.0 | 85.44 Neigh | 0.3216 | 0.3216 | 0.3216 | 0.0 | 3.21 Comm | 0.27818 | 0.27818 | 0.27818 | 0.0 | 2.78 Output | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.00 Modify | 0.0020318 | 0.0020318 | 0.0020318 | 0.0 | 0.02 Other | | 0.8566 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24963 ave 24963 max 24963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24963 Ave neighs/atom = 215.198 Neighbor list builds = 59 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549038 -454.89038 -454.89038 75.624964 -142.19929 -25.342903 394.41708 -454.89038 0 1549100 -454.89069 -454.89069 -6.6517347 -38.885004 9.8783207 9.0514787 -454.89069 0 1549200 -454.89069 -454.89069 -2.2103668 -1.8672642 -2.160918 -2.6029181 -454.89069 0 1549300 -454.89069 -454.89069 -0.16249115 0.13308539 -0.35228748 -0.26827137 -454.89069 0 1549400 -454.89069 -454.89069 -0.14287425 0.53320272 -0.71215405 -0.24967144 -454.89069 0 1549500 -454.89069 -454.89069 -0.0015913467 -0.0052208928 0.0011585407 -0.00071168805 -454.89069 0 1549599 -454.89069 -454.89069 0.00044843991 -0.0017355592 0.0014243203 0.0016565586 -454.89069 0 Loop time of 5.68685 on 1 procs for 561 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 = -454.890376092 -454.890693442 -454.890693442 Force two-norm initial, final = 0.359718 2.30521e-06 Force max component initial, final = 0.323554 1.42388e-06 Final line search alpha, max atom move = 1 1.42388e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9861 | 4.9861 | 4.9861 | 0.0 | 87.68 Neigh | 0.18783 | 0.18783 | 0.18783 | 0.0 | 3.30 Comm | 0.15396 | 0.15396 | 0.15396 | 0.0 | 2.71 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0011804 | 0.0011804 | 0.0011804 | 0.0 | 0.02 Other | | 0.3576 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24959 ave 24959 max 24959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24959 Ave neighs/atom = 215.164 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549599 -454.88588 -454.88588 10.581901 -12.173912 -11.39217 55.311786 -454.88588 0 1549600 -454.88589 -454.88589 -11.736783 -5.5782515 -5.4622362 -24.169861 -454.88589 0 1549700 -454.88591 -454.88591 1.2993551 2.4327187 -0.52601547 1.991362 -454.88591 0 1549800 -454.88591 -454.88591 0.14020984 0.24912587 -0.67477001 0.84627364 -454.88591 0 1549900 -454.88591 -454.88591 0.020109665 0.01685384 0.098896837 -0.055421682 -454.88591 0 1550000 -454.88591 -454.88591 -0.00012399502 -0.00047300479 -0.0014555695 0.0015565893 -454.88591 0 1550100 -454.88591 -454.88591 -3.8044887e-06 1.4505195e-05 3.9427966e-05 -6.5346627e-05 -454.88591 0 1550164 -454.88591 -454.88591 1.1440723e-08 1.1943677e-08 2.8931827e-08 -6.5533358e-09 -454.88591 0 Loop time of 5.63509 on 1 procs for 565 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 = -454.885884732 -454.885907413 -454.885907413 Force two-norm initial, final = 0.0548713 5.8743e-11 Force max component initial, final = 0.045377 2.37355e-11 Final line search alpha, max atom move = 1 2.37355e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8748 | 4.8748 | 4.8748 | 0.0 | 86.51 Neigh | 0.049266 | 0.049266 | 0.049266 | 0.0 | 0.87 Comm | 0.16501 | 0.16501 | 0.16501 | 0.0 | 2.93 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.00 Modify | 0.0011926 | 0.0011926 | 0.0011926 | 0.0 | 0.02 Other | | 0.5446 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550164 -454.91037 -454.91037 -53.798131 116.8554 2.2264515 -280.47625 -454.91037 0 1550200 -454.91052 -454.91052 7.5856605 -18.748702 29.308059 12.197625 -454.91052 0 1550300 -454.91054 -454.91054 -1.6436339 -1.1034804 -1.9022193 -1.925202 -454.91054 0 1550400 -454.91054 -454.91054 -0.71020965 0.13309293 -1.3039523 -0.95976959 -454.91054 0 1550500 -454.91054 -454.91054 -0.49511602 -1.3815787 -0.038107059 -0.065662263 -454.91054 0 1550600 -454.91054 -454.91054 -0.0067275966 0.017347719 -0.019731745 -0.017798764 -454.91054 0 1550675 -454.91054 -454.91054 0.00036144234 0.00060808705 0.0027725347 -0.0022962947 -454.91054 0 Loop time of 5.22148 on 1 procs for 511 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 = -454.910366591 -454.910537913 -454.910537913 Force two-norm initial, final = 0.26031 3.01822e-06 Force max component initial, final = 0.230101 2.2745e-06 Final line search alpha, max atom move = 1 2.2745e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.273 | 4.273 | 4.273 | 0.0 | 81.83 Neigh | 0.14376 | 0.14376 | 0.14376 | 0.0 | 2.75 Comm | 0.10695 | 0.10695 | 0.10695 | 0.0 | 2.05 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.021502 | 0.021502 | 0.021502 | 0.0 | 0.41 Other | | 0.6761 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 27 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550675 -454.96349 -454.96349 -116.30809 240.83045 16.716951 -606.47166 -454.96349 0 1550700 -454.96414 -454.96414 42.967919 63.074187 38.209793 27.619777 -454.96414 0 1550800 -454.96424 -454.96424 3.3439555 2.1566955 7.3209044 0.55426669 -454.96424 0 1550900 -454.96424 -454.96424 0.20102422 -0.018511945 -0.14837751 0.76996212 -454.96424 0 1551000 -454.96424 -454.96424 0.016477563 -0.032081354 0.1331543 -0.051640256 -454.96424 0 1551100 -454.96424 -454.96424 -8.1265365e-05 0.0041185636 -0.001797473 -0.0025648867 -454.96424 0 1551200 -454.96424 -454.96424 -1.9518523e-05 -0.00036046376 0.00022818688 7.3721318e-05 -454.96424 0 1551293 -454.96424 -454.96424 -7.933178e-08 1.1152536e-08 -2.8874661e-07 3.9598736e-08 -454.96424 0 Loop time of 6.38387 on 1 procs for 618 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.963489029 -454.96423738 -454.96423738 Force two-norm initial, final = 0.557754 9.03843e-10 Force max component initial, final = 0.497523 2.46628e-10 Final line search alpha, max atom move = 1 2.46628e-10 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1682 | 5.1682 | 5.1682 | 0.0 | 80.96 Neigh | 0.30478 | 0.30478 | 0.30478 | 0.0 | 4.77 Comm | 0.18719 | 0.18719 | 0.18719 | 0.0 | 2.93 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 0.02 Other | | 0.7222 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24975 Ave neighs/atom = 215.302 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551293 -455.04449 -455.04449 -175.70044 355.66238 33.289089 -916.05279 -455.04449 0 1551300 -455.04568 -455.04568 52.425316 -42.196923 112.1653 87.30757 -455.04568 0 1551400 -455.0462 -455.0462 -10.387593 -27.536838 6.8064842 -10.432426 -455.0462 0 1551500 -455.0462 -455.0462 -0.050535894 0.42598041 -1.5787863 1.0011982 -455.0462 0 1551600 -455.04621 -455.04621 -0.29407028 -0.23990218 -0.49251738 -0.14979129 -455.04621 0 1551700 -455.04621 -455.04621 -0.05606077 -0.032342106 -0.045438877 -0.090401328 -455.04621 0 1551800 -455.04621 -455.04621 -5.4935698e-05 2.9692622e-05 -0.00012101703 -7.3482682e-05 -455.04621 0 1551900 -455.04621 -455.04621 -4.8174965e-07 -2.3219105e-06 1.1829901e-06 -3.0632858e-07 -455.04621 0 1552000 -455.04621 -455.04621 7.4045439e-08 3.1193959e-07 -5.6995805e-07 4.8015478e-07 -455.04621 0 1552028 -455.04621 -455.04621 -1.8711921e-07 -2.2960503e-07 -1.636085e-07 -1.6814411e-07 -455.04621 0 Loop time of 7.6502 on 1 procs for 735 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 = -455.04449263 -455.046205589 -455.046205589 Force two-norm initial, final = 0.84005 2.70528e-10 Force max component initial, final = 0.751418 1.88294e-10 Final line search alpha, max atom move = 1 1.88294e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2193 | 6.2193 | 6.2193 | 0.0 | 81.30 Neigh | 0.4209 | 0.4209 | 0.4209 | 0.0 | 5.50 Comm | 0.22323 | 0.22323 | 0.22323 | 0.0 | 2.92 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.0015421 | 0.0015421 | 0.0015421 | 0.0 | 0.02 Other | | 0.7849 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24984 ave 24984 max 24984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24984 Ave neighs/atom = 215.379 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552028 -455.15355 -455.15355 -361.51214 348.32187 47.696051 -1480.5543 -455.15355 0 1552100 -455.15736 -455.15736 17.963922 -35.474815 68.853986 20.512595 -455.15736 0 1552200 -455.15748 -455.15748 -1.6951576 -1.1218167 -5.3229295 1.3592734 -455.15748 0 1552300 -455.15749 -455.15749 -1.4278972 -1.8043136 -0.67133571 -1.8080422 -455.15749 0 1552400 -455.15749 -455.15749 -0.14750358 -0.20190287 0.0090904925 -0.24969836 -455.15749 0 1552500 -455.15749 -455.15749 0.01734784 0.035549706 0.032187953 -0.015694139 -455.15749 0 1552600 -455.15749 -455.15749 0.0010674739 0.00092995762 0.0011812387 0.0010912253 -455.15749 0 1552700 -455.15749 -455.15749 8.1793008e-05 -0.00044674549 0.00018195583 0.00051016868 -455.15749 0 1552800 -455.15749 -455.15749 1.3207438e-07 1.737026e-07 -2.5986193e-07 4.8238248e-07 -455.15749 0 1552845 -455.15749 -455.15749 8.6348158e-08 4.8601673e-08 1.6698001e-07 4.3462788e-08 -455.15749 0 Loop time of 8.89128 on 1 procs for 817 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.153547387 -455.157491279 -455.157491279 Force two-norm initial, final = 1.28972 1.53753e-10 Force max component initial, final = 1.21429 1.36916e-10 Final line search alpha, max atom move = 1 1.36916e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3529 | 7.3529 | 7.3529 | 0.0 | 82.70 Neigh | 0.48516 | 0.48516 | 0.48516 | 0.0 | 5.46 Comm | 0.24525 | 0.24525 | 0.24525 | 0.0 | 2.76 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.00 Modify | 0.001734 | 0.001734 | 0.001734 | 0.0 | 0.02 Other | | 0.8058 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24989 ave 24989 max 24989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24989 Ave neighs/atom = 215.422 Neighbor list builds = 93 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552845 -455.29234 -455.29234 -485.8364 328.48844 62.080517 -1848.0782 -455.29234 0 1552900 -455.29793 -455.29793 10.379374 89.341751 -106.32935 48.125725 -455.29793 0 1553000 -455.29824 -455.29824 1.4626112 -2.8304102 17.063182 -9.8449385 -455.29824 0 1553100 -455.29824 -455.29824 0.82290939 3.6631114 -1.8567261 0.66234285 -455.29824 0 1553200 -455.29824 -455.29824 0.66290259 0.47016108 0.72992069 0.788626 -455.29824 0 1553300 -455.29824 -455.29824 0.4942373 0.76883439 0.72487597 -0.010998472 -455.29824 0 1553400 -455.29824 -455.29824 -0.055542439 0.36502716 -0.28886805 -0.24278643 -455.29824 0 1553500 -455.29824 -455.29824 -0.39092347 -0.54628761 -0.73687083 0.11038803 -455.29824 0 1553600 -455.29824 -455.29824 -0.019966687 0.0078156563 0.056697709 -0.12441343 -455.29824 0 1553700 -455.29824 -455.29824 0.0033358564 -0.0092430327 0.012207379 0.0070432228 -455.29824 0 1553800 -455.29824 -455.29824 -1.8457671e-05 -0.00019290286 0.00010116764 3.6362208e-05 -455.29824 0 1553900 -455.29824 -455.29824 4.0701105e-08 -2.4907958e-06 1.6887993e-06 9.2409977e-07 -455.29824 0 1554000 -455.29824 -455.29824 1.4812803e-08 -8.3740995e-09 6.1197385e-08 -8.3848777e-09 -455.29824 0 1554100 -455.29824 -455.29824 1.5055088e-09 1.9351659e-09 -5.1640828e-09 7.7454433e-09 -455.29824 0 1554122 -455.29824 -455.29824 2.3563234e-10 -3.3297465e-10 -5.1948608e-10 1.5593578e-09 -455.29824 0 Loop time of 13.1194 on 1 procs for 1277 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 = -455.292336044 -455.298243231 -455.298243231 Force two-norm initial, final = 1.59115 2.77608e-12 Force max component initial, final = 1.51529 1.27865e-12 Final line search alpha, max atom move = 1 1.27865e-12 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.027 | 11.027 | 11.027 | 0.0 | 84.05 Neigh | 0.41845 | 0.41845 | 0.41845 | 0.0 | 3.19 Comm | 0.33601 | 0.33601 | 0.33601 | 0.0 | 2.56 Output | 0.041458 | 0.041458 | 0.041458 | 0.0 | 0.32 Modify | 0.0026143 | 0.0026143 | 0.0026143 | 0.0 | 0.02 Other | | 1.294 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554122 -455.45842 -455.45842 -478.1841 320.78682 92.676639 -1848.0158 -455.45842 0 1554200 -455.46509 -455.46509 49.031446 57.72334 50.834571 38.536429 -455.46509 0 1554300 -455.46525 -455.46525 -0.26690325 1.7775704 1.9075758 -4.485856 -455.46525 0 1554400 -455.46525 -455.46525 0.96883564 1.1281231 -0.10717321 1.885557 -455.46525 0 1554500 -455.46525 -455.46525 1.7346917 1.7213519 1.3070719 2.1756512 -455.46525 0 1554600 -455.46525 -455.46525 0.015687439 -0.049770414 0.06200938 0.034823353 -455.46525 0 1554613 -455.46525 -455.46525 -0.027451162 -0.037261434 -0.0028917492 -0.042200305 -455.46525 0 Loop time of 5.58625 on 1 procs for 491 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 = -455.458416159 -455.465250199 -455.465250199 Force two-norm initial, final = 1.6054 4.80975e-05 Force max component initial, final = 1.51468 3.45908e-05 Final line search alpha, max atom move = 1 3.45908e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1223 | 4.1223 | 4.1223 | 0.0 | 73.79 Neigh | 0.6651 | 0.6651 | 0.6651 | 0.0 | 11.91 Comm | 0.2024 | 0.2024 | 0.2024 | 0.0 | 3.62 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.02 Other | | 0.5953 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 134 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554613 -455.6464 -455.6464 -523.44807 366.8164 27.375189 -1964.5358 -455.6464 0 1554700 -455.65446 -455.65446 40.854761 -73.329308 128.91905 66.974538 -455.65446 0 1554800 -455.65467 -455.65467 5.2687798 9.1575078 11.852905 -5.2040738 -455.65467 0 1554900 -455.65467 -455.65467 -1.5226934 -3.9254744 0.33666459 -0.97927041 -455.65467 0 1555000 -455.65467 -455.65467 -0.046943117 0.10887106 0.22340439 -0.4731048 -455.65467 0 1555100 -455.65467 -455.65467 -0.0083739841 0.24381049 -0.067165162 -0.20176728 -455.65467 0 1555200 -455.65467 -455.65467 -0.00071219544 0.011714585 -0.012623179 -0.0012279923 -455.65467 0 1555209 -455.65467 -455.65467 -0.019793896 -0.040579249 0.021113766 -0.039916205 -455.65467 0 Loop time of 6.58451 on 1 procs for 596 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 = -455.64640449 -455.654670119 -455.654670119 Force two-norm initial, final = 1.7142 5.78322e-05 Force max component initial, final = 1.60962 3.32307e-05 Final line search alpha, max atom move = 1 3.32307e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9446 | 4.9446 | 4.9446 | 0.0 | 75.09 Neigh | 0.57125 | 0.57125 | 0.57125 | 0.0 | 8.68 Comm | 0.26983 | 0.26983 | 0.26983 | 0.0 | 4.10 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.02 Other | | 0.7974 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555209 -455.8496 -455.8496 -423.85393 570.57774 185.24147 -2027.381 -455.8496 0 1555300 -455.85848 -455.85848 104.22476 41.811679 198.48375 72.378864 -455.85848 0 1555400 -455.85868 -455.85868 -12.368358 -9.7658544 -19.683568 -7.6556515 -455.85868 0 1555500 -455.85869 -455.85869 -0.48198778 -5.1216993 -0.34075706 4.016493 -455.85869 0 1555600 -455.85869 -455.85869 0.039720587 0.1805349 0.099269196 -0.16064233 -455.85869 0 1555700 -455.85869 -455.85869 -0.020632662 -0.033359688 -0.0011917593 -0.027346539 -455.85869 0 1555755 -455.85869 -455.85869 4.3460254e-05 -0.00073581989 0.0023747144 -0.0015085138 -455.85869 0 Loop time of 6.28804 on 1 procs for 546 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 = -455.849596321 -455.858691079 -455.858691079 Force two-norm initial, final = 1.81058 2.66538e-06 Force max component initial, final = 1.66049 1.94445e-06 Final line search alpha, max atom move = 1 1.94445e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6589 | 4.6589 | 4.6589 | 0.0 | 74.09 Neigh | 0.81316 | 0.81316 | 0.81316 | 0.0 | 12.93 Comm | 0.22877 | 0.22877 | 0.22877 | 0.0 | 3.64 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.001122 | 0.001122 | 0.001122 | 0.0 | 0.02 Other | | 0.5859 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 162 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555755 -456.05846 -456.05846 -428.93766 517.91184 244.70407 -2049.4289 -456.05846 0 1555800 -456.06767 -456.06767 1.5395217 68.784089 -106.77984 42.614315 -456.06767 0 1555900 -456.06804 -456.06804 -2.671832 -2.7506417 0.3441323 -5.6089865 -456.06804 0 1556000 -456.06805 -456.06805 -2.4390592 -1.4658937 -2.7512447 -3.1000391 -456.06805 0 1556100 -456.06805 -456.06805 0.17487413 0.42200763 1.5351252 -1.4325105 -456.06805 0 1556200 -456.06805 -456.06805 0.10315926 -0.059812812 -0.16132104 0.53061162 -456.06805 0 1556300 -456.06805 -456.06805 0.042825198 -0.082936242 0.024046788 0.18736505 -456.06805 0 1556400 -456.06805 -456.06805 0.015379627 0.066507315 0.0036957947 -0.024064229 -456.06805 0 1556477 -456.06805 -456.06805 -0.0031852103 -0.0025940697 -0.004083645 -0.0028779163 -456.06805 0 Loop time of 7.58443 on 1 procs for 722 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 = -456.058459046 -456.068048145 -456.068048145 Force two-norm initial, final = 1.82434 2.0325e-05 Force max component initial, final = 1.67802 3.90068e-06 Final line search alpha, max atom move = 1 3.90068e-06 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2013 | 6.2013 | 6.2013 | 0.0 | 81.76 Neigh | 0.47521 | 0.47521 | 0.47521 | 0.0 | 6.27 Comm | 0.16263 | 0.16263 | 0.16263 | 0.0 | 2.14 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0015271 | 0.0015271 | 0.0015271 | 0.0 | 0.02 Other | | 0.7435 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 87 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556477 -456.26368 -456.26368 -414.65497 418.8022 315.80399 -1978.5711 -456.26368 0 1556500 -456.27198 -456.27198 18.291147 31.485902 -29.986589 53.374128 -456.27198 0 1556600 -456.2729 -456.2729 -4.3255118 1.7848614 -10.68392 -4.0774771 -456.2729 0 1556700 -456.2729 -456.2729 -1.7181145 -3.3946007 -0.82307351 -0.93666926 -456.2729 0 1556800 -456.2729 -456.2729 -0.1241074 -0.44704783 0.72224057 -0.64751494 -456.2729 0 1556900 -456.2729 -456.2729 -0.022844915 -0.028006894 0.0071256088 -0.047653461 -456.2729 0 1557000 -456.2729 -456.2729 -0.041824881 -0.04538979 -0.060087272 -0.01999758 -456.2729 0 1557100 -456.2729 -456.2729 -0.0018258469 -0.0011430824 -0.0027587921 -0.0015756663 -456.2729 0 1557129 -456.2729 -456.2729 0.00042085429 0.0025313234 -0.0013960327 0.00012727213 -456.2729 0 Loop time of 6.77585 on 1 procs for 652 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 = -456.263682182 -456.27290205 -456.27290205 Force two-norm initial, final = 1.75687 2.67091e-06 Force max component initial, final = 1.61951 2.07093e-06 Final line search alpha, max atom move = 1 2.07093e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4647 | 5.4647 | 5.4647 | 0.0 | 80.65 Neigh | 0.42091 | 0.42091 | 0.42091 | 0.0 | 6.21 Comm | 0.31126 | 0.31126 | 0.31126 | 0.0 | 4.59 Output | 0.016558 | 0.016558 | 0.016558 | 0.0 | 0.24 Modify | 0.021795 | 0.021795 | 0.021795 | 0.0 | 0.32 Other | | 0.5406 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25059 ave 25059 max 25059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25059 Ave neighs/atom = 216.026 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557129 -456.45397 -456.45397 -378.66609 273.10068 397.5287 -1806.6277 -456.45397 0 1557200 -456.46155 -456.46155 -122.19975 -158.97438 -70.131227 -137.49365 -456.46155 0 1557300 -456.46188 -456.46188 -20.802362 -21.303161 -52.307265 11.20334 -456.46188 0 1557400 -456.46189 -456.46189 -3.2920444 -1.9850742 0.71187319 -8.6029322 -456.46189 0 1557500 -456.46189 -456.46189 0.63686526 0.41395718 1.0645385 0.43210014 -456.46189 0 1557600 -456.46189 -456.46189 -0.47699513 -1.6811975 0.079074836 0.17113725 -456.46189 0 1557700 -456.46189 -456.46189 0.0097165651 0.046048322 0.017813479 -0.034712106 -456.46189 0 1557800 -456.46189 -456.46189 0.012457978 0.0086907551 0.020786289 0.0078968906 -456.46189 0 1557900 -456.46189 -456.46189 9.2991017e-05 5.1947468e-05 -0.00061522338 0.00084224897 -456.46189 0 1558000 -456.46189 -456.46189 -1.1025042e-07 -1.5076415e-08 -1.816429e-07 -1.3403194e-07 -456.46189 0 1558100 -456.46189 -456.46189 5.8517393e-09 1.2610465e-08 -1.2107927e-09 6.1555452e-09 -456.46189 0 1558121 -456.46189 -456.46189 1.5070998e-08 2.975263e-08 -1.9808614e-09 1.7441224e-08 -456.46189 0 Loop time of 11.1023 on 1 procs for 992 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 = -456.453971471 -456.461893122 -456.461893122 Force two-norm initial, final = 1.60633 2.84461e-11 Force max component initial, final = 1.47835 2.43363e-11 Final line search alpha, max atom move = 1 2.43363e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6668 | 8.6668 | 8.6668 | 0.0 | 78.06 Neigh | 1.2443 | 1.2443 | 1.2443 | 0.0 | 11.21 Comm | 0.34661 | 0.34661 | 0.34661 | 0.0 | 3.12 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.0024962 | 0.0024962 | 0.0024962 | 0.0 | 0.02 Other | | 0.8416 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4794 ave 4794 max 4794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25093 ave 25093 max 25093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25093 Ave neighs/atom = 216.319 Neighbor list builds = 234 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558121 -456.61747 -456.61747 -289.26905 164.91694 434.36157 -1467.0857 -456.61747 0 1558200 -456.62324 -456.62324 0.46139266 -17.738147 26.330155 -7.2078298 -456.62324 0 1558300 -456.62334 -456.62334 11.874891 4.3420042 15.082289 16.200378 -456.62334 0 1558400 -456.62334 -456.62334 -1.2436674 -0.21948041 -1.0468831 -2.4646388 -456.62334 0 1558500 -456.62334 -456.62334 -0.01782609 -0.13949687 0.011545538 0.074473056 -456.62334 0 1558600 -456.62334 -456.62334 -5.9576445e-05 4.4672784e-05 -0.00021305581 -1.0346306e-05 -456.62334 0 1558644 -456.62334 -456.62334 -7.7581127e-06 -2.0536172e-05 3.0661089e-06 -5.8042752e-06 -456.62334 0 Loop time of 5.61776 on 1 procs for 523 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 = -456.617472363 -456.623342154 -456.623342154 Force two-norm initial, final = 1.32665 1.80788e-08 Force max component initial, final = 1.2002 1.67952e-08 Final line search alpha, max atom move = 1 1.67952e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5932 | 4.5932 | 4.5932 | 0.0 | 81.76 Neigh | 0.3458 | 0.3458 | 0.3458 | 0.0 | 6.16 Comm | 0.14809 | 0.14809 | 0.14809 | 0.0 | 2.64 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.021474 | 0.021474 | 0.021474 | 0.0 | 0.38 Other | | 0.509 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4785 ave 4785 max 4785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558644 -456.7457 -456.7457 -219.70285 9.2695485 449.28155 -1117.6596 -456.7457 0 1558700 -456.74898 -456.74898 -25.828065 -45.495225 -10.063788 -21.925182 -456.74898 0 1558800 -456.74913 -456.74913 -2.5867809 0.64701544 0.74682216 -9.1541804 -456.74913 0 1558900 -456.74914 -456.74914 0.23036986 0.049862652 0.54491661 0.096330303 -456.74914 0 1559000 -456.74914 -456.74914 2.0516227 3.8068432 3.7630848 -1.41506 -456.74914 0 1559100 -456.74914 -456.74914 -0.13295287 -0.22310932 0.0026343038 -0.1783836 -456.74914 0 1559165 -456.74914 -456.74914 -0.0034678488 -0.0061458486 0.0015892165 -0.0058469144 -456.74914 0 Loop time of 5.62281 on 1 procs for 521 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 = -456.745700939 -456.749138875 -456.749138875 Force two-norm initial, final = 1.03798 7.27804e-06 Force max component initial, final = 0.914139 5.02585e-06 Final line search alpha, max atom move = 1 5.02585e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5955 | 4.5955 | 4.5955 | 0.0 | 81.73 Neigh | 0.47249 | 0.47249 | 0.47249 | 0.0 | 8.40 Comm | 0.15094 | 0.15094 | 0.15094 | 0.0 | 2.68 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.02 Other | | 0.4026 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 82 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559165 -456.83198 -456.83198 -45.265114 -95.324457 587.5397 -628.01058 -456.83198 0 1559200 -456.83321 -456.83321 -43.620661 -31.609808 -64.230307 -35.02187 -456.83321 0 1559300 -456.8333 -456.8333 1.7452441 0.61140645 0.85301519 3.7713108 -456.8333 0 1559400 -456.8333 -456.8333 1.5954652 3.441424 0.57175517 0.77321646 -456.8333 0 1559500 -456.8333 -456.8333 -0.38130852 0.42999596 -0.92105473 -0.65286677 -456.8333 0 1559600 -456.8333 -456.8333 -0.019092432 -0.040457939 0.0045529324 -0.02137229 -456.8333 0 1559700 -456.8333 -456.8333 -0.0028977238 0.0018129578 -0.0004446289 -0.0100615 -456.8333 0 1559800 -456.8333 -456.8333 -0.001409592 -0.0012340015 -0.0011329882 -0.0018617862 -456.8333 0 1559871 -456.8333 -456.8333 0.00031934269 0.00032859503 0.00032861551 0.00030081753 -456.8333 0 Loop time of 7.25493 on 1 procs for 706 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 = -456.83197581 -456.833301076 -456.833301076 Force two-norm initial, final = 0.737636 4.54456e-07 Force max component initial, final = 0.513584 2.68727e-07 Final line search alpha, max atom move = 1 2.68727e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2009 | 6.2009 | 6.2009 | 0.0 | 85.47 Neigh | 0.20268 | 0.20268 | 0.20268 | 0.0 | 2.79 Comm | 0.31413 | 0.31413 | 0.31413 | 0.0 | 4.33 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.021847 | 0.021847 | 0.021847 | 0.0 | 0.30 Other | | 0.515 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559871 -456.87205 -456.87205 13.482886 -401.10137 714.88204 -273.33202 -456.87205 0 1559900 -456.8724 -456.8724 -19.079585 -33.358792 -6.018229 -17.861733 -456.8724 0 1560000 -456.87242 -456.87242 2.5890693 0.2263432 2.5026684 5.0381963 -456.87242 0 1560100 -456.87242 -456.87242 -0.077888575 -0.018398743 -0.43045158 0.2151846 -456.87242 0 1560200 -456.87242 -456.87242 -0.43942151 -0.24961372 -0.14235223 -0.92629859 -456.87242 0 1560300 -456.87242 -456.87242 -0.0014423355 0.0079369431 -0.018989632 0.0067256827 -456.87242 0 1560319 -456.87242 -456.87242 0.00041944883 0.00028512524 0.0003578485 0.00061537275 -456.87242 0 Loop time of 4.66899 on 1 procs for 448 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 = -456.872052138 -456.872422065 -456.872422065 Force two-norm initial, final = 0.71309 2.06386e-06 Force max component initial, final = 0.584609 5.0328e-07 Final line search alpha, max atom move = 1 5.0328e-07 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0008 | 4.0008 | 4.0008 | 0.0 | 85.69 Neigh | 0.19264 | 0.19264 | 0.19264 | 0.0 | 4.13 Comm | 0.14107 | 0.14107 | 0.14107 | 0.0 | 3.02 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.02 Other | | 0.3333 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560319 -456.86998 -456.86998 -28.748122 -687.26815 636.15816 -35.134374 -456.86998 0 1560400 -456.87014 -456.87014 -0.20369731 -0.39659028 -1.5526547 1.338153 -456.87014 0 1560500 -456.87014 -456.87014 -0.0085171887 -0.0064782506 -0.011893449 -0.0071798666 -456.87014 0 1560511 -456.87014 -456.87014 -0.0043141124 -0.0012697639 -0.0060541581 -0.0056184152 -456.87014 0 Loop time of 1.88484 on 1 procs for 192 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 = -456.869978828 -456.87014172 -456.87014172 Force two-norm initial, final = 0.766725 9.26903e-06 Force max component initial, final = 0.56203 4.94949e-06 Final line search alpha, max atom move = 1 4.94949e-06 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.527 | 1.527 | 1.527 | 0.0 | 81.01 Neigh | 0.044094 | 0.044094 | 0.044094 | 0.0 | 2.34 Comm | 0.104 | 0.104 | 0.104 | 0.0 | 5.52 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.00 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.02 Other | | 0.2093 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560511 -456.83333 -456.83333 -115.61861 -1032.6745 506.01846 179.80019 -456.83333 0 1560600 -456.83376 -456.83376 4.7070122 2.077925 5.8356022 6.2075093 -456.83376 0 1560700 -456.83376 -456.83376 -1.8135658 -1.3507124 -4.3878378 0.29785293 -456.83376 0 1560800 -456.83376 -456.83376 -0.088693221 -0.0209903 -0.093103851 -0.15198551 -456.83376 0 1560900 -456.83376 -456.83376 -0.018408395 0.017792698 -0.070893368 -0.0021245151 -456.83376 0 1561000 -456.83376 -456.83376 -1.2495877e-05 8.6773051e-05 7.8050398e-05 -0.00020231108 -456.83376 0 1561100 -456.83376 -456.83376 -5.9135226e-07 -2.4830323e-06 6.6808636e-06 -5.9718881e-06 -456.83376 0 1561200 -456.83376 -456.83376 9.8358057e-07 7.1301631e-07 8.0555049e-07 1.4321749e-06 -456.83376 0 1561257 -456.83376 -456.83376 -2.0222289e-08 -1.4934848e-08 -1.800972e-08 -2.7722298e-08 -456.83376 0 Loop time of 7.5247 on 1 procs for 746 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.833327357 -456.833758605 -456.833758605 Force two-norm initial, final = 0.955711 3.48217e-11 Force max component initial, final = 0.844482 2.26677e-11 Final line search alpha, max atom move = 1 2.26677e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5574 | 6.5574 | 6.5574 | 0.0 | 87.15 Neigh | 0.1788 | 0.1788 | 0.1788 | 0.0 | 2.38 Comm | 0.2273 | 0.2273 | 0.2273 | 0.0 | 3.02 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0015547 | 0.0015547 | 0.0015547 | 0.0 | 0.02 Other | | 0.5593 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561257 -456.88242 -456.88242 121.18502 130.06941 510.96374 -277.47808 -456.88242 0 1561300 -456.88277 -456.88277 -0.5950781 0.50209994 -1.7843288 -0.50300545 -456.88277 0 1561400 -456.88278 -456.88278 1.3102063 1.5184616 -0.0090275411 2.4211848 -456.88278 0 1561500 -456.88278 -456.88278 -1.947596 -1.8946054 -1.0534035 -2.8947792 -456.88278 0 1561600 -456.88278 -456.88278 0.23923323 0.074446376 -0.019725023 0.66297833 -456.88278 0 1561700 -456.88278 -456.88278 -0.47527275 -0.35544248 -0.57219358 -0.49818219 -456.88278 0 1561800 -456.88278 -456.88278 0.13050591 0.15218395 0.12577983 0.11355394 -456.88278 0 1561900 -456.88278 -456.88278 -0.14171837 -0.45647201 -0.13923555 0.17055246 -456.88278 0 1562000 -456.88278 -456.88278 -4.1186298e-05 0.0007308354 -0.00061304805 -0.00024134624 -456.88278 0 1562100 -456.88278 -456.88278 -5.1198637e-06 7.8671016e-07 -1.1975835e-05 -4.1704659e-06 -456.88278 0 1562175 -456.88278 -456.88278 -2.0389851e-08 -9.0373715e-09 -3.6065171e-08 -1.6067012e-08 -456.88278 0 Loop time of 9.24429 on 1 procs for 918 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 = -456.882417475 -456.882784885 -456.882784885 Force two-norm initial, final = 0.499407 4.12198e-11 Force max component initial, final = 0.417835 2.94888e-11 Final line search alpha, max atom move = 1 2.94888e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8009 | 7.8009 | 7.8009 | 0.0 | 84.39 Neigh | 0.14571 | 0.14571 | 0.14571 | 0.0 | 1.58 Comm | 0.46956 | 0.46956 | 0.46956 | 0.0 | 5.08 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.00 Modify | 0.018287 | 0.018287 | 0.018287 | 0.0 | 0.20 Other | | 0.8095 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562175 -456.82844 -456.82844 -45.395775 -1013.8993 476.22264 401.48932 -456.82844 0 1562200 -456.82908 -456.82908 13.547941 15.321958 11.092018 14.229848 -456.82908 0 1562300 -456.82913 -456.82913 -0.82656807 0.34203892 -0.87295089 -1.9487922 -456.82913 0 1562400 -456.82913 -456.82913 1.6073614 1.9146599 1.677198 1.2302264 -456.82913 0 1562500 -456.82913 -456.82913 -0.47915332 -0.26903052 -0.15428859 -1.0141409 -456.82913 0 1562600 -456.82913 -456.82913 0.10598677 0.14662676 0.19220144 -0.020867893 -456.82913 0 1562700 -456.82913 -456.82913 0.088779339 0.076916735 0.085725009 0.10369627 -456.82913 0 1562800 -456.82913 -456.82913 6.4643695e-05 -0.00048747004 -0.00056281005 0.0012442112 -456.82913 0 1562896 -456.82913 -456.82913 -7.668144e-05 7.8752322e-06 -0.00016055175 -7.73678e-05 -456.82913 0 Loop time of 7.26003 on 1 procs for 721 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 = -456.828437053 -456.829128076 -456.829128076 Force two-norm initial, final = 0.981472 2.5957e-07 Force max component initial, final = 0.829159 1.31263e-07 Final line search alpha, max atom move = 1 1.31263e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2178 | 6.2178 | 6.2178 | 0.0 | 85.64 Neigh | 0.18561 | 0.18561 | 0.18561 | 0.0 | 2.56 Comm | 0.13856 | 0.13856 | 0.13856 | 0.0 | 1.91 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.021859 | 0.021859 | 0.021859 | 0.0 | 0.30 Other | | 0.6959 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562896 -456.76057 -456.76057 -14.97313 -936.12284 414.98907 476.21438 -456.76057 0 1562900 -456.76123 -456.76123 -258.52123 -194.028 -295.36662 -286.16908 -456.76123 0 1563000 -456.76146 -456.76146 0.1146278 -3.9207291 -7.5435325 11.808145 -456.76146 0 1563100 -456.76146 -456.76146 0.95289914 1.1981731 0.29173371 1.3687906 -456.76146 0 1563200 -456.76146 -456.76146 -0.23511229 -0.90662581 -0.42215624 0.62344516 -456.76146 0 1563300 -456.76146 -456.76146 -0.0073140575 0.0065348482 -0.024303217 -0.0041738036 -456.76146 0 1563400 -456.76146 -456.76146 -2.3872139e-06 -0.00011023459 0.00012011969 -1.7046748e-05 -456.76146 0 1563500 -456.76146 -456.76146 4.7743035e-07 4.669372e-07 4.7864314e-07 4.8671071e-07 -456.76146 0 1563600 -456.76146 -456.76146 -1.4807624e-09 3.0932318e-08 1.1368114e-08 -4.6742719e-08 -456.76146 0 1563649 -456.76146 -456.76146 3.0267398e-09 -1.1705003e-09 9.0605484e-09 1.1901712e-09 -456.76146 0 Loop time of 7.64056 on 1 procs for 753 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 = -456.760568308 -456.761459437 -456.761459437 Force two-norm initial, final = 0.937943 9.24606e-12 Force max component initial, final = 0.765549 7.40813e-12 Final line search alpha, max atom move = 1 7.40813e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5545 | 6.5545 | 6.5545 | 0.0 | 85.79 Neigh | 0.17126 | 0.17126 | 0.17126 | 0.0 | 2.24 Comm | 0.20521 | 0.20521 | 0.20521 | 0.0 | 2.69 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0017982 | 0.0017982 | 0.0017982 | 0.0 | 0.02 Other | | 0.7075 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563649 -456.68895 -456.68895 57.94984 -816.25428 399.60962 590.49419 -456.68895 0 1563700 -456.68998 -456.68998 8.2855663 10.859449 2.4508427 11.546407 -456.68998 0 1563800 -456.69001 -456.69001 1.5671612 0.35527927 2.9992695 1.3469347 -456.69001 0 1563900 -456.69001 -456.69001 0.99933482 0.67664572 1.5240723 0.79728641 -456.69001 0 1564000 -456.69001 -456.69001 0.073163717 0.19751705 0.095812759 -0.073838658 -456.69001 0 1564100 -456.69001 -456.69001 0.012628327 -0.13989656 0.43276672 -0.25498518 -456.69001 0 1564200 -456.69001 -456.69001 -0.01150041 0.0032977021 0.0034120528 -0.041210986 -456.69001 0 1564300 -456.69001 -456.69001 0.016185986 0.017319042 0.015020002 0.016218913 -456.69001 0 1564400 -456.69001 -456.69001 3.9380379e-05 0.00012840234 -5.6769379e-05 4.6508174e-05 -456.69001 0 1564482 -456.69001 -456.69001 1.3507567e-08 -1.2986255e-07 -1.0408237e-08 1.8079349e-07 -456.69001 0 Loop time of 8.43505 on 1 procs for 833 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 = -456.688950873 -456.690010188 -456.690010188 Force two-norm initial, final = 0.903995 1.85439e-10 Force max component initial, final = 0.667518 1.47833e-10 Final line search alpha, max atom move = 1 1.47833e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.293 | 7.293 | 7.293 | 0.0 | 86.46 Neigh | 0.19342 | 0.19342 | 0.19342 | 0.0 | 2.29 Comm | 0.2659 | 0.2659 | 0.2659 | 0.0 | 3.15 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.001739 | 0.001739 | 0.001739 | 0.0 | 0.02 Other | | 0.6807 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564482 -456.6244 -456.6244 137.8377 -643.65161 429.66826 627.49646 -456.6244 0 1564500 -456.6253 -456.6253 53.891521 26.632372 183.86982 -48.827625 -456.6253 0 1564600 -456.6254 -456.6254 -1.7691251 4.7921816 -0.95213424 -9.1474225 -456.6254 0 1564700 -456.6254 -456.6254 -0.24803918 -0.3420394 0.51018262 -0.91226076 -456.6254 0 1564800 -456.6254 -456.6254 0.37508995 1.1513488 -1.0249314 0.99885249 -456.6254 0 1564900 -456.6254 -456.6254 -0.00021020871 -0.00081365771 0.00016892976 1.4101826e-05 -456.6254 0 1565000 -456.6254 -456.6254 -4.4566592e-05 -1.9778649e-05 -2.3839347e-05 -9.0081781e-05 -456.6254 0 1565046 -456.6254 -456.6254 -7.9455541e-08 1.4162691e-07 -3.6824905e-07 -1.1744484e-08 -456.6254 0 Loop time of 5.9612 on 1 procs for 564 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 = -456.624403655 -456.625402591 -456.625402591 Force two-norm initial, final = 0.832419 3.24707e-10 Force max component initial, final = 0.526394 3.01142e-10 Final line search alpha, max atom move = 1 3.01142e-10 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7766 | 4.7766 | 4.7766 | 0.0 | 80.13 Neigh | 0.35737 | 0.35737 | 0.35737 | 0.0 | 5.99 Comm | 0.34259 | 0.34259 | 0.34259 | 0.0 | 5.75 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 0.02 Other | | 0.4832 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565046 -456.57223 -456.57223 -44.978373 -573.05916 265.81417 172.30987 -456.57223 0 1565100 -456.57272 -456.57272 6.0118172 -10.336025 6.5344205 21.837056 -456.57272 0 1565200 -456.57274 -456.57274 1.1711389 1.444151 10.947903 -8.8786372 -456.57274 0 1565300 -456.57274 -456.57274 -0.85620953 -1.8522462 0.065887763 -0.78227021 -456.57274 0 1565400 -456.57274 -456.57274 0.28846678 -0.11009861 0.63893161 0.33656734 -456.57274 0 1565500 -456.57274 -456.57274 -0.076167782 -0.038995524 -0.27620521 0.086697392 -456.57274 0 1565600 -456.57274 -456.57274 -0.21141938 -0.34016468 -0.07305202 -0.22104144 -456.57274 0 1565700 -456.57274 -456.57274 -0.0088496588 -0.13717489 0.10664056 0.0039853473 -456.57274 0 1565800 -456.57274 -456.57274 -0.20519174 -0.13251596 -0.1664444 -0.31661486 -456.57274 0 1565900 -456.57274 -456.57274 -0.0003684309 -0.00072262176 0.00032812303 -0.00071079398 -456.57274 0 Loop time of 8.80409 on 1 procs for 854 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 = -456.572233388 -456.572743205 -456.572743205 Force two-norm initial, final = 0.550527 2.10367e-06 Force max component initial, final = 0.4687 5.91127e-07 Final line search alpha, max atom move = 1 5.91127e-07 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6208 | 7.6208 | 7.6208 | 0.0 | 86.56 Neigh | 0.33311 | 0.33311 | 0.33311 | 0.0 | 3.78 Comm | 0.24187 | 0.24187 | 0.24187 | 0.0 | 2.75 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.00 Modify | 0.023135 | 0.023135 | 0.023135 | 0.0 | 0.26 Other | | 0.5848 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565900 -456.53689 -456.53689 14.01667 -367.27169 146.35384 262.96787 -456.53689 0 1566000 -456.53712 -456.53712 -1.2275928 1.014511 -4.0240308 -0.67325864 -456.53712 0 1566100 -456.53712 -456.53712 0.9195518 1.2047906 1.4808531 0.073011717 -456.53712 0 1566200 -456.53712 -456.53712 0.10624632 0.29367021 0.067391314 -0.042322568 -456.53712 0 1566300 -456.53712 -456.53712 -0.005954686 0.0067054742 -0.011710453 -0.012859079 -456.53712 0 1566400 -456.53712 -456.53712 -7.4767421e-05 0.00026983531 -0.00052655739 3.241981e-05 -456.53712 0 1566500 -456.53712 -456.53712 -1.7966918e-05 -2.638007e-05 -1.0949129e-05 -1.6571554e-05 -456.53712 0 1566579 -456.53712 -456.53712 1.0764022e-06 1.6116081e-06 5.2978805e-07 1.0878104e-06 -456.53712 0 Loop time of 6.88307 on 1 procs for 679 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 = -456.536894243 -456.537118915 -456.537118915 Force two-norm initial, final = 0.397828 1.6605e-09 Force max component initial, final = 0.300382 1.31826e-09 Final line search alpha, max atom move = 1 1.31826e-09 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9383 | 5.9383 | 5.9383 | 0.0 | 86.27 Neigh | 0.18818 | 0.18818 | 0.18818 | 0.0 | 2.73 Comm | 0.11891 | 0.11891 | 0.11891 | 0.0 | 1.73 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.021831 | 0.021831 | 0.021831 | 0.0 | 0.32 Other | | 0.6156 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566579 -456.52103 -456.52103 -58.053922 -138.12798 76.488862 -112.52265 -456.52103 0 1566600 -456.52107 -456.52107 -12.199747 -3.2494502 -19.004365 -14.345426 -456.52107 0 1566700 -456.52108 -456.52108 4.327596 0.34926621 5.7527059 6.8808158 -456.52108 0 1566800 -456.52108 -456.52108 -1.7340366 -6.0693195 3.5005846 -2.633375 -456.52108 0 1566900 -456.52108 -456.52108 -0.089588945 0.63561936 1.413058 -2.3174442 -456.52108 0 1567000 -456.52108 -456.52108 0.015405928 0.054559972 -0.090740714 0.082398526 -456.52108 0 1567072 -456.52108 -456.52108 0.02349019 0.024725986 0.022469906 0.023274678 -456.52108 0 Loop time of 4.97784 on 1 procs for 493 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 = -456.521030247 -456.521084825 -456.521084825 Force two-norm initial, final = 0.162216 3.43819e-05 Force max component initial, final = 0.112972 2.02232e-05 Final line search alpha, max atom move = 1 2.02232e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1482 | 4.1482 | 4.1482 | 0.0 | 83.33 Neigh | 0.056335 | 0.056335 | 0.056335 | 0.0 | 1.13 Comm | 0.12144 | 0.12144 | 0.12144 | 0.0 | 2.44 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.02 Other | | 0.6507 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567072 -456.52651 -456.52651 -166.52571 -42.212854 -58.321324 -399.04295 -456.52651 0 1567100 -456.5267 -456.5267 -18.092102 -27.083251 -31.079704 3.8866504 -456.5267 0 1567200 -456.52677 -456.52677 6.9996476 -7.9551534 27.71382 1.2402765 -456.52677 0 1567300 -456.52678 -456.52678 0.73037327 -7.5453933 5.1071264 4.6293867 -456.52678 0 1567400 -456.52678 -456.52678 0.39543185 1.4488618 0.58133309 -0.84389929 -456.52678 0 1567500 -456.52678 -456.52678 0.014955771 0.31632213 0.066841411 -0.33829623 -456.52678 0 1567600 -456.52678 -456.52678 -0.085844863 -0.084923909 -0.11338455 -0.059226134 -456.52678 0 1567700 -456.52678 -456.52678 -0.047476074 -0.059146421 -0.049445563 -0.033836237 -456.52678 0 1567759 -456.52678 -456.52678 0.017490734 0.013482064 0.059667878 -0.020677741 -456.52678 0 Loop time of 7.22168 on 1 procs for 687 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 = -456.526514669 -456.526779788 -456.526779788 Force two-norm initial, final = 0.335167 7.8371e-05 Force max component initial, final = 0.32636 4.87944e-05 Final line search alpha, max atom move = 1 4.87944e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0162 | 6.0162 | 6.0162 | 0.0 | 83.31 Neigh | 0.38899 | 0.38899 | 0.38899 | 0.0 | 5.39 Comm | 0.27691 | 0.27691 | 0.27691 | 0.0 | 3.83 Output | 0.020614 | 0.020614 | 0.020614 | 0.0 | 0.29 Modify | 0.042115 | 0.042115 | 0.042115 | 0.0 | 0.58 Other | | 0.4769 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567759 -456.55379 -456.55379 -117.74055 167.47895 -174.39741 -346.30321 -456.55379 0 1567800 -456.55402 -456.55402 -80.472776 -64.070363 -40.375415 -136.97255 -456.55402 0 1567900 -456.55403 -456.55403 0.33663332 0.28176056 0.25083729 0.47730212 -456.55403 0 1568000 -456.55403 -456.55403 -0.13848431 0.026748323 -0.64511994 0.20291867 -456.55403 0 1568100 -456.55403 -456.55403 0.037861815 0.2563311 -0.10150112 -0.04124453 -456.55403 0 1568200 -456.55403 -456.55403 -0.044375574 -0.099090542 -0.071484498 0.03744832 -456.55403 0 1568300 -456.55403 -456.55403 -0.013721234 0.021614 0.0040386143 -0.066816318 -456.55403 0 1568376 -456.55403 -456.55403 -0.0054994474 -0.015460071 -0.016259321 0.015221051 -456.55403 0 Loop time of 6.365 on 1 procs for 617 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 = -456.553791577 -456.554031235 -456.554031235 Force two-norm initial, final = 0.354593 3.68803e-05 Force max component initial, final = 0.283199 1.32962e-05 Final line search alpha, max atom move = 1 1.32962e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3994 | 5.3994 | 5.3994 | 0.0 | 84.83 Neigh | 0.08074 | 0.08074 | 0.08074 | 0.0 | 1.27 Comm | 0.23377 | 0.23377 | 0.23377 | 0.0 | 3.67 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.02 Other | | 0.6495 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568376 -456.5995 -456.5995 -187.89285 455.77335 -313.0003 -706.4516 -456.5995 0 1568400 -456.60014 -456.60014 46.818703 36.119379 87.794918 16.541812 -456.60014 0 1568500 -456.60028 -456.60028 0.64733111 -14.800779 -14.632739 31.375511 -456.60028 0 1568600 -456.6003 -456.6003 -8.3721616 0.61513763 -20.941549 -4.7900737 -456.6003 0 1568700 -456.6003 -456.6003 -2.4511746 -1.8030285 -9.3954177 3.8449225 -456.6003 0 1568800 -456.6003 -456.6003 0.16829758 0.3201689 0.044905735 0.13981811 -456.6003 0 1568900 -456.6003 -456.6003 0.00070777387 0.0011059472 0.0017094246 -0.00069205018 -456.6003 0 1569000 -456.6003 -456.6003 -4.0545915e-06 -1.6536508e-06 -4.8558241e-07 -1.0024541e-05 -456.6003 0 1569100 -456.6003 -456.6003 -4.7250031e-07 -4.4283804e-07 -4.8643348e-07 -4.8822942e-07 -456.6003 0 1569160 -456.6003 -456.6003 3.4773915e-08 3.3401393e-08 3.3900597e-08 3.7019755e-08 -456.6003 0 Loop time of 8.75297 on 1 procs for 784 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 = -456.599502018 -456.600302151 -456.600302151 Force two-norm initial, final = 0.745242 8.24905e-11 Force max component initial, final = 0.577681 3.02742e-11 Final line search alpha, max atom move = 1 3.02742e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8249 | 6.8249 | 6.8249 | 0.0 | 77.97 Neigh | 0.87705 | 0.87705 | 0.87705 | 0.0 | 10.02 Comm | 0.3876 | 0.3876 | 0.3876 | 0.0 | 4.43 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0016165 | 0.0016165 | 0.0016165 | 0.0 | 0.02 Other | | 0.6614 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 168 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569160 -456.65886 -456.65886 -118.37311 641.50384 -419.29478 -577.3284 -456.65886 0 1569200 -456.65971 -456.65971 1.266939 -23.411397 16.993111 10.219103 -456.65971 0 1569300 -456.65975 -456.65975 -2.0422981 -0.13171902 -8.449997 2.4548216 -456.65975 0 1569400 -456.65975 -456.65975 -0.095660911 0.25102622 -0.10787009 -0.43013886 -456.65975 0 1569500 -456.65975 -456.65975 0.19219329 0.36389909 0.3557336 -0.14305283 -456.65975 0 1569600 -456.65975 -456.65975 -0.0030265211 -0.02794297 -0.0091052265 0.027968633 -456.65975 0 1569700 -456.65975 -456.65975 0.024448297 0.010437611 0.039606246 0.023301034 -456.65975 0 1569730 -456.65975 -456.65975 -0.0016166757 -0.0062713494 0.0076519436 -0.0062306213 -456.65975 0 Loop time of 5.92003 on 1 procs for 570 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 = -456.658861362 -456.659753555 -456.659753555 Force two-norm initial, final = 0.800575 1.55614e-05 Force max component initial, final = 0.524514 6.25698e-06 Final line search alpha, max atom move = 1 6.25698e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6575 | 4.6575 | 4.6575 | 0.0 | 78.67 Neigh | 0.21252 | 0.21252 | 0.21252 | 0.0 | 3.59 Comm | 0.21253 | 0.21253 | 0.21253 | 0.0 | 3.59 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.02 Other | | 0.836 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569730 -456.72682 -456.72682 -136.17057 699.11316 -461.26485 -646.36002 -456.72682 0 1569800 -456.72795 -456.72795 5.0122704 -0.3804671 9.4272436 5.9900346 -456.72795 0 1569900 -456.72796 -456.72796 -1.2676019 -0.95603534 -1.7025637 -1.1442067 -456.72796 0 1570000 -456.72796 -456.72796 -0.64287543 -0.60891494 -0.85651166 -0.4631997 -456.72796 0 1570100 -456.72796 -456.72796 0.38998409 0.37476563 0.47223292 0.32295372 -456.72796 0 1570200 -456.72796 -456.72796 0.019025953 0.01275366 0.016339762 0.027984437 -456.72796 0 1570300 -456.72796 -456.72796 0.017440013 0.019589643 0.017790376 0.014940019 -456.72796 0 1570400 -456.72796 -456.72796 0.0011467649 0.00013770258 0.0019831558 0.0013194364 -456.72796 0 1570500 -456.72796 -456.72796 3.5914001e-06 3.4484059e-05 -2.7873199e-05 4.1633408e-06 -456.72796 0 1570600 -456.72796 -456.72796 -1.1456909e-08 9.2604785e-09 -2.1178049e-08 -2.2453158e-08 -456.72796 0 1570602 -456.72796 -456.72796 -9.7688046e-09 1.8624462e-08 -3.2488507e-08 -1.5442369e-08 -456.72796 0 Loop time of 8.97439 on 1 procs for 872 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 = -456.72682027 -456.727960342 -456.727960342 Force two-norm initial, final = 0.883566 3.80452e-11 Force max component initial, final = 0.571576 2.65641e-11 Final line search alpha, max atom move = 1 2.65641e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3989 | 7.3989 | 7.3989 | 0.0 | 82.44 Neigh | 0.24252 | 0.24252 | 0.24252 | 0.0 | 2.70 Comm | 0.4362 | 0.4362 | 0.4362 | 0.0 | 4.86 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.001812 | 0.001812 | 0.001812 | 0.0 | 0.02 Other | | 0.8946 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570602 -456.79472 -456.79472 -103.05817 861.57845 -543.52315 -627.22983 -456.79472 0 1570700 -456.7959 -456.7959 -33.93304 -11.618622 -32.882029 -57.29847 -456.7959 0 1570800 -456.79592 -456.79592 -1.1717321 -2.9907842 0.51129401 -1.0357061 -456.79592 0 1570900 -456.79592 -456.79592 -0.47323215 -0.059655043 -0.63675138 -0.72329004 -456.79592 0 1571000 -456.79592 -456.79592 -0.005655712 0.21623419 -0.16171454 -0.071486788 -456.79592 0 1571100 -456.79592 -456.79592 -0.0065298791 -0.021556946 0.0072897061 -0.005322397 -456.79592 0 1571200 -456.79592 -456.79592 -0.0023920722 -0.0032622659 -0.0032655731 -0.00064837745 -456.79592 0 1571287 -456.79592 -456.79592 -0.00022562615 -0.0001702987 -0.00046664155 -3.9938211e-05 -456.79592 0 Loop time of 7.26816 on 1 procs for 685 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 = -456.794721116 -456.795916115 -456.795916115 Force two-norm initial, final = 0.993891 4.12851e-07 Force max component initial, final = 0.704346 3.81547e-07 Final line search alpha, max atom move = 1 3.81547e-07 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8495 | 5.8495 | 5.8495 | 0.0 | 80.48 Neigh | 0.42712 | 0.42712 | 0.42712 | 0.0 | 5.88 Comm | 0.29778 | 0.29778 | 0.29778 | 0.0 | 4.10 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.00 Modify | 0.0014212 | 0.0014212 | 0.0014212 | 0.0 | 0.02 Other | | 0.6921 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571287 -456.85153 -456.85153 -46.489229 905.37061 -527.87635 -516.96195 -456.85153 0 1571300 -456.85232 -456.85232 -103.18009 -242.74804 -95.46643 28.674184 -456.85232 0 1571400 -456.85243 -456.85243 -0.053941361 -2.0773361 28.261033 -26.345521 -456.85243 0 1571500 -456.85243 -456.85243 1.5448375 1.8804876 0.71360042 2.0404246 -456.85243 0 1571600 -456.85243 -456.85243 -0.023057318 0.080075735 0.50300088 -0.65224857 -456.85243 0 1571700 -456.85243 -456.85243 0.029834138 0.020942209 0.018779938 0.049780267 -456.85243 0 1571763 -456.85243 -456.85243 -0.1195704 -0.085156078 -0.15016852 -0.12338661 -456.85243 0 Loop time of 4.97577 on 1 procs for 476 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 = -456.851532075 -456.852430628 -456.852430628 Force two-norm initial, final = 0.966631 0.00017394 Force max component initial, final = 0.740088 0.00012278 Final line search alpha, max atom move = 1 0.00012278 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0277 | 4.0277 | 4.0277 | 0.0 | 80.95 Neigh | 0.17159 | 0.17159 | 0.17159 | 0.0 | 3.45 Comm | 0.2863 | 0.2863 | 0.2863 | 0.0 | 5.75 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.02 Other | | 0.4889 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571763 -456.88857 -456.88857 23.018044 995.55773 -611.95318 -314.55042 -456.88857 0 1571800 -456.88905 -456.88905 0.12643227 -1.6269149 0.91290713 1.0933046 -456.88905 0 1571900 -456.88909 -456.88909 -0.80588415 -13.531675 2.2856537 8.8283689 -456.88909 0 1572000 -456.88909 -456.88909 -1.8616396 1.5390946 -2.7856272 -4.3383862 -456.88909 0 1572100 -456.88909 -456.88909 -0.29589202 -0.12622678 -0.94911733 0.18766807 -456.88909 0 1572200 -456.88909 -456.88909 -0.053969971 -0.058735125 -0.057622042 -0.045552745 -456.88909 0 1572300 -456.88909 -456.88909 -0.0076601575 0.053516898 -0.0087156265 -0.067781744 -456.88909 0 1572400 -456.88909 -456.88909 0.016380253 0.0092676765 0.022936965 0.016936117 -456.88909 0 1572500 -456.88909 -456.88909 0.00034248376 -0.0052800662 0.0058906804 0.00041683711 -456.88909 0 1572578 -456.88909 -456.88909 -2.1897266e-06 -2.0887331e-06 -2.1016013e-06 -2.3788454e-06 -456.88909 0 Loop time of 8.34934 on 1 procs for 815 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 = -456.888566162 -456.889090581 -456.889090581 Force two-norm initial, final = 0.993417 3.11605e-09 Force max component initial, final = 0.813773 1.94466e-09 Final line search alpha, max atom move = 1 1.94466e-09 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1051 | 7.1051 | 7.1051 | 0.0 | 85.10 Neigh | 0.16334 | 0.16334 | 0.16334 | 0.0 | 1.96 Comm | 0.2177 | 0.2177 | 0.2177 | 0.0 | 2.61 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.0017183 | 0.0017183 | 0.0017183 | 0.0 | 0.02 Other | | 0.8612 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572578 -456.89446 -456.89446 52.193926 895.15163 -763.90815 25.338294 -456.89446 0 1572600 -456.89471 -456.89471 -1.3666091 2.436958 -4.6170478 -1.9197376 -456.89471 0 1572700 -456.89472 -456.89472 -0.43891243 0.052568991 0.78446761 -2.1537739 -456.89472 0 1572800 -456.89472 -456.89472 0.055199286 0.51019856 -0.27819449 -0.066406208 -456.89472 0 1572900 -456.89472 -456.89472 0.093499818 0.040660201 0.26516363 -0.025324373 -456.89472 0 1573000 -456.89472 -456.89472 -0.1089039 -0.19066138 0.065058392 -0.2011087 -456.89472 0 1573100 -456.89472 -456.89472 -0.0010379207 0.00068035166 -0.0028682443 -0.0009258694 -456.89472 0 1573200 -456.89472 -456.89472 -1.616402e-07 -3.8207267e-06 -9.4879649e-06 1.2823771e-05 -456.89472 0 1573300 -456.89472 -456.89472 3.6211121e-07 4.3423514e-07 4.4642001e-07 2.0567847e-07 -456.89472 0 1573316 -456.89472 -456.89472 2.1845832e-07 2.9925053e-07 2.6335577e-07 9.2768666e-08 -456.89472 0 Loop time of 7.42157 on 1 procs for 738 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 = -456.89446319 -456.89471552 -456.89471552 Force two-norm initial, final = 0.962444 4.02064e-10 Force max component initial, final = 0.731683 2.4452e-10 Final line search alpha, max atom move = 1 2.4452e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6299 | 6.6299 | 6.6299 | 0.0 | 89.33 Neigh | 0.02339 | 0.02339 | 0.02339 | 0.0 | 0.32 Comm | 0.19164 | 0.19164 | 0.19164 | 0.0 | 2.58 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.0017681 | 0.0017681 | 0.0017681 | 0.0 | 0.02 Other | | 0.5746 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573316 -456.85958 -456.85958 6.2341847 516.00104 -810.84425 313.54576 -456.85958 0 1573400 -456.86002 -456.86002 14.602158 12.516207 8.8758925 22.414374 -456.86002 0 1573500 -456.86002 -456.86002 2.0771347 0.25579227 1.6806116 4.2950002 -456.86002 0 1573600 -456.86002 -456.86002 -1.2431752 1.008996 -1.4431852 -3.2953365 -456.86002 0 1573700 -456.86002 -456.86002 -0.18816957 -0.17950242 -0.080952494 -0.30405381 -456.86002 0 1573800 -456.86002 -456.86002 0.0032359997 0.0018241019 0.0041576524 0.0037262448 -456.86002 0 1573900 -456.86002 -456.86002 5.0958555e-07 2.2352742e-06 4.0244282e-07 -1.1089603e-06 -456.86002 0 1573930 -456.86002 -456.86002 4.8146294e-07 -5.1225646e-08 3.033985e-07 1.192216e-06 -456.86002 0 Loop time of 6.31831 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 = -456.859582556 -456.860019408 -456.860019408 Force two-norm initial, final = 0.831897 3.82537e-09 Force max component initial, final = 0.66279 9.74437e-10 Final line search alpha, max atom move = 1 9.74437e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3318 | 5.3318 | 5.3318 | 0.0 | 84.39 Neigh | 0.10669 | 0.10669 | 0.10669 | 0.0 | 1.69 Comm | 0.2337 | 0.2337 | 0.2337 | 0.0 | 3.70 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.0012646 | 0.0012646 | 0.0012646 | 0.0 | 0.02 Other | | 0.6445 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573930 -456.77914 -456.77914 128.5388 379.41621 -755.53135 761.73152 -456.77914 0 1574000 -456.78071 -456.78071 -0.92420382 5.2162796 -1.9264727 -6.0624184 -456.78071 0 1574100 -456.78073 -456.78073 -0.62111433 -3.8306827 6.0482527 -4.0809129 -456.78073 0 1574200 -456.78073 -456.78073 -0.19571582 2.0110862 -0.78319307 -1.8150406 -456.78073 0 1574300 -456.78073 -456.78073 -1.5310082 -2.4871985 -0.53304775 -1.5727783 -456.78073 0 1574400 -456.78073 -456.78073 -0.044296163 -0.057522048 0.17807705 -0.25344349 -456.78073 0 1574468 -456.78073 -456.78073 -0.01871852 0.05851764 -0.071396232 -0.043276969 -456.78073 0 Loop time of 5.71636 on 1 procs for 538 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 = -456.77914402 -456.780733275 -456.780733275 Force two-norm initial, final = 0.955724 9.35613e-05 Force max component initial, final = 0.622647 5.83809e-05 Final line search alpha, max atom move = 1 5.83809e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4969 | 4.4969 | 4.4969 | 0.0 | 78.67 Neigh | 0.39357 | 0.39357 | 0.39357 | 0.0 | 6.89 Comm | 0.29865 | 0.29865 | 0.29865 | 0.0 | 5.22 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.037806 | 0.037806 | 0.037806 | 0.0 | 0.66 Other | | 0.4892 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574468 -456.65192 -456.65192 227.12191 145.87939 -686.14474 1221.6311 -456.65192 0 1574500 -456.65526 -456.65526 5.4234679 -80.65694 159.93876 -63.011414 -456.65526 0 1574600 -456.65561 -456.65561 -0.058410989 -0.21630557 0.098855584 -0.057782979 -456.65561 0 1574700 -456.65561 -456.65561 -0.70176418 0.038161688 -1.5705267 -0.57292751 -456.65561 0 1574800 -456.65561 -456.65561 -0.097976398 -0.10089517 -0.11619801 -0.076836016 -456.65561 0 1574825 -456.65561 -456.65561 3.5658526e-06 -0.0014860913 0.0014206501 7.6138721e-05 -456.65561 0 Loop time of 3.87283 on 1 procs for 357 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 = -456.65192355 -456.6556078 -456.6556078 Force two-norm initial, final = 1.20214 2.85001e-06 Force max component initial, final = 0.998647 1.21496e-06 Final line search alpha, max atom move = 1 1.21496e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0161 | 3.0161 | 3.0161 | 0.0 | 77.88 Neigh | 0.33017 | 0.33017 | 0.33017 | 0.0 | 8.53 Comm | 0.16728 | 0.16728 | 0.16728 | 0.0 | 4.32 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.02 Other | | 0.3584 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4794 ave 4794 max 4794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 61 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574825 -456.48402 -456.48402 380.63022 3.6563066 -522.4315 1660.6659 -456.48402 0 1574900 -456.49083 -456.49083 -7.5009016 -26.964725 15.188271 -10.726251 -456.49083 0 1575000 -456.4909 -456.4909 -0.44022603 0.24715479 0.59412634 -2.1619592 -456.4909 0 1575100 -456.49091 -456.49091 0.27268788 1.0676768 0.6470229 -0.89663601 -456.49091 0 1575200 -456.49091 -456.49091 -0.010594087 0.047071304 -0.096568399 0.017714834 -456.49091 0 1575300 -456.49091 -456.49091 0.02243247 0.022046862 -0.1007921 0.14604265 -456.49091 0 1575400 -456.49091 -456.49091 -0.0011881194 -0.00017672546 -0.0012523786 -0.0021352541 -456.49091 0 1575500 -456.49091 -456.49091 0.0002521643 0.0008655713 -3.2497259e-06 -0.00010582867 -456.49091 0 1575600 -456.49091 -456.49091 -2.2796503e-08 9.3201274e-08 -1.1404179e-08 -1.5018661e-07 -456.49091 0 1575666 -456.49091 -456.49091 3.1655101e-09 3.6141929e-09 1.6218703e-10 5.7201504e-09 -456.49091 0 Loop time of 8.96862 on 1 procs for 841 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 = -456.484018715 -456.490907286 -456.490907286 Force two-norm initial, final = 1.49646 7.45029e-12 Force max component initial, final = 1.35772 4.67563e-12 Final line search alpha, max atom move = 1 4.67563e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.514 | 7.514 | 7.514 | 0.0 | 83.78 Neigh | 0.48535 | 0.48535 | 0.48535 | 0.0 | 5.41 Comm | 0.30188 | 0.30188 | 0.30188 | 0.0 | 3.37 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.00 Modify | 0.02217 | 0.02217 | 0.02217 | 0.0 | 0.25 Other | | 0.6449 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575666 -456.28936 -456.28936 444.76991 -210.77316 -431.0415 1976.1244 -456.28936 0 1575700 -456.29758 -456.29758 -57.798198 -271.34537 -83.607864 181.55864 -456.29758 0 1575800 -456.29834 -456.29834 -22.76197 -42.046406 -4.7225836 -21.516921 -456.29834 0 1575900 -456.29835 -456.29835 1.5186008 -0.25911365 1.5086296 3.3062866 -456.29835 0 1576000 -456.29835 -456.29835 -0.97748395 -1.4430668 0.51757747 -2.0069625 -456.29835 0 1576100 -456.29835 -456.29835 -0.0079562016 -0.028939366 -0.059763901 0.064834662 -456.29835 0 1576200 -456.29835 -456.29835 0.00053416617 0.0051849915 0.0016962102 -0.0052787032 -456.29835 0 1576259 -456.29835 -456.29835 4.0248194e-05 -0.00042681362 -0.00021241505 0.00075997325 -456.29835 0 Loop time of 6.3893 on 1 procs for 593 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 = -456.289361718 -456.29835062 -456.29835062 Force two-norm initial, final = 1.75001 1.43678e-06 Force max component initial, final = 1.61608 6.21361e-07 Final line search alpha, max atom move = 1 6.21361e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2635 | 5.2635 | 5.2635 | 0.0 | 82.38 Neigh | 0.4673 | 0.4673 | 0.4673 | 0.0 | 7.31 Comm | 0.14072 | 0.14072 | 0.14072 | 0.0 | 2.20 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.017554 | 0.017554 | 0.017554 | 0.0 | 0.27 Other | | 0.4999 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576259 -456.07962 -456.07962 515.6463 -301.97689 -397.93242 2246.8482 -456.07962 0 1576300 -456.0898 -456.0898 42.673066 38.875705 90.589963 -1.4464708 -456.0898 0 1576400 -456.09022 -456.09022 13.244203 19.858229 12.558552 7.3158274 -456.09022 0 1576500 -456.09023 -456.09023 0.23692059 1.3569572 1.2142849 -1.8604804 -456.09023 0 1576600 -456.09023 -456.09023 0.51467294 1.0472014 0.77409451 -0.27727712 -456.09023 0 1576700 -456.09023 -456.09023 -0.11986874 0.15995504 -0.18129915 -0.33826211 -456.09023 0 1576800 -456.09023 -456.09023 0.033754253 0.032719605 0.010747254 0.057795901 -456.09023 0 1576900 -456.09023 -456.09023 0.0014322309 -0.00033071763 0.0017409144 0.0028864959 -456.09023 0 1577000 -456.09023 -456.09023 5.4870066e-08 -3.9077075e-08 1.3086443e-07 7.2822847e-08 -456.09023 0 1577100 -456.09023 -456.09023 -3.8944486e-10 -1.0653461e-08 6.4340191e-09 3.0511071e-09 -456.09023 0 1577200 -456.09023 -456.09023 4.3731459e-11 -2.7586199e-09 -1.5537551e-08 1.8427365e-08 -456.09023 0 1577266 -456.09023 -456.09023 1.3737724e-09 2.6431356e-10 4.2227741e-09 -3.6577038e-10 -456.09023 0 Loop time of 10.3911 on 1 procs for 1007 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 = -456.07961851 -456.090231734 -456.090231734 Force two-norm initial, final = 1.97575 5.59525e-12 Force max component initial, final = 1.83807 3.45579e-12 Final line search alpha, max atom move = 1 3.45579e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6181 | 8.6181 | 8.6181 | 0.0 | 82.94 Neigh | 0.44725 | 0.44725 | 0.44725 | 0.0 | 4.30 Comm | 0.3879 | 0.3879 | 0.3879 | 0.0 | 3.73 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.022422 | 0.022422 | 0.022422 | 0.0 | 0.22 Other | | 0.9151 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577266 -455.86613 -455.86613 531.35471 -434.44886 -313.77813 2342.2911 -455.86613 0 1577300 -455.8766 -455.8766 -55.781886 -366.14168 -77.943285 276.7393 -455.8766 0 1577400 -455.87732 -455.87732 1.3626166 -8.9467309 -9.0752568 22.109838 -455.87732 0 1577500 -455.87733 -455.87733 -0.99854278 -5.9770193 2.7815846 0.19980631 -455.87733 0 1577600 -455.87733 -455.87733 0.32772503 0.59803643 0.86317458 -0.47803593 -455.87733 0 1577700 -455.87733 -455.87733 -0.08348007 -0.1105124 -0.099819392 -0.040108417 -455.87733 0 1577800 -455.87733 -455.87733 -0.070615057 -0.10132942 -0.041307781 -0.069207965 -455.87733 0 1577900 -455.87733 -455.87733 -0.029582443 -0.02198142 -0.049059397 -0.017706513 -455.87733 0 1577933 -455.87733 -455.87733 0.021135254 0.027745631 0.01226746 0.02339267 -455.87733 0 Loop time of 7.11576 on 1 procs for 667 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.866130814 -455.877329528 -455.877329528 Force two-norm initial, final = 2.06091 3.41739e-05 Force max component initial, final = 1.91677 2.27185e-05 Final line search alpha, max atom move = 1 2.27185e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6157 | 5.6157 | 5.6157 | 0.0 | 78.92 Neigh | 0.54283 | 0.54283 | 0.54283 | 0.0 | 7.63 Comm | 0.28174 | 0.28174 | 0.28174 | 0.0 | 3.96 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.021749 | 0.021749 | 0.021749 | 0.0 | 0.31 Other | | 0.6535 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25073 ave 25073 max 25073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25073 Ave neighs/atom = 216.147 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577933 -455.65926 -455.65926 523.73761 -578.18906 -175.18743 2324.5893 -455.65926 0 1578000 -455.66987 -455.66987 29.685983 -59.35307 143.62853 4.7824904 -455.66987 0 1578100 -455.67018 -455.67018 -1.1450829 -4.4482072 2.2810728 -1.2681143 -455.67018 0 1578200 -455.67018 -455.67018 -0.22297704 -0.081562368 -0.93843406 0.35106531 -455.67018 0 1578300 -455.67018 -455.67018 0.056622026 0.11174741 -0.10647817 0.16459684 -455.67018 0 1578400 -455.67018 -455.67018 0.029442244 -0.0018220243 0.049026223 0.041122533 -455.67018 0 1578437 -455.67018 -455.67018 0.00026066644 -9.4171793e-06 0.01285276 -0.012061343 -455.67018 0 Loop time of 5.63234 on 1 procs for 504 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 = -455.659260211 -455.670184665 -455.670184665 Force two-norm initial, final = 2.05721 1.45054e-05 Force max component initial, final = 1.903 1.0525e-05 Final line search alpha, max atom move = 1 1.0525e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3228 | 4.3228 | 4.3228 | 0.0 | 76.75 Neigh | 0.57941 | 0.57941 | 0.57941 | 0.0 | 10.29 Comm | 0.27753 | 0.27753 | 0.27753 | 0.0 | 4.93 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.021423 | 0.021423 | 0.021423 | 0.0 | 0.38 Other | | 0.431 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 Neighbor list builds = 117 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578437 -455.46805 -455.46805 556.6475 -489.45282 -69.861325 2229.2567 -455.46805 0 1578500 -455.47788 -455.47788 64.858614 -63.926948 113.77211 144.73068 -455.47788 0 1578600 -455.47822 -455.47822 -22.711999 -33.340272 -6.1432225 -28.652502 -455.47822 0 1578700 -455.47823 -455.47823 0.74670999 1.2883957 0.29098603 0.66074818 -455.47823 0 1578800 -455.47823 -455.47823 0.039842695 0.053094171 0.25524715 -0.18881324 -455.47823 0 1578900 -455.47823 -455.47823 0.00063983174 -0.024780672 -0.0079334161 0.034633583 -455.47823 0 1579000 -455.47823 -455.47823 1.6059466e-06 9.2228928e-05 -0.00012677388 3.9362793e-05 -455.47823 0 1579100 -455.47823 -455.47823 -2.6281448e-08 2.9342098e-07 -2.2558673e-07 -1.466786e-07 -455.47823 0 1579200 -455.47823 -455.47823 2.5062306e-08 3.0634936e-08 4.9410604e-09 3.9610922e-08 -455.47823 0 1579266 -455.47823 -455.47823 5.5652074e-09 5.2569817e-09 -5.5683149e-10 1.1995472e-08 -455.47823 0 Loop time of 8.70295 on 1 procs for 829 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 = -455.468053035 -455.478227086 -455.478227086 Force two-norm initial, final = 1.95599 1.63356e-11 Force max component initial, final = 1.8257 9.82273e-12 Final line search alpha, max atom move = 1 9.82273e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3866 | 7.3866 | 7.3866 | 0.0 | 84.88 Neigh | 0.48001 | 0.48001 | 0.48001 | 0.0 | 5.52 Comm | 0.18464 | 0.18464 | 0.18464 | 0.0 | 2.12 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.0016315 | 0.0016315 | 0.0016315 | 0.0 | 0.02 Other | | 0.6497 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579266 -455.3001 -455.3001 444.35209 -467.13163 -145.97384 1946.1617 -455.3001 0 1579300 -455.30749 -455.30749 28.605375 45.417084 24.207493 16.191548 -455.30749 0 1579400 -455.30804 -455.30804 0.85778541 -6.3238381 3.3634333 5.533761 -455.30804 0 1579500 -455.30804 -455.30804 2.5606983 -1.3448379 3.9631522 5.0637807 -455.30804 0 1579600 -455.30805 -455.30805 0.20650672 0.98789283 0.82893116 -1.1973038 -455.30805 0 1579700 -455.30805 -455.30805 0.02750994 -0.11383578 0.1388499 0.057515697 -455.30805 0 1579800 -455.30805 -455.30805 0.00021719632 -0.0059709264 -0.001167541 0.0077900563 -455.30805 0 1579900 -455.30805 -455.30805 0.00047683021 -0.0038442805 0.0034752796 0.0017994916 -455.30805 0 1579984 -455.30805 -455.30805 7.2077992e-06 3.4961821e-06 1.0264851e-05 7.8623641e-06 -455.30805 0 Loop time of 7.52797 on 1 procs for 718 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 = -455.300102377 -455.308046058 -455.308046058 Force two-norm initial, final = 1.72117 1.26051e-07 Force max component initial, final = 1.59457 2.65527e-08 Final line search alpha, max atom move = 1 2.65527e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2556 | 6.2556 | 6.2556 | 0.0 | 83.10 Neigh | 0.40342 | 0.40342 | 0.40342 | 0.0 | 5.36 Comm | 0.17823 | 0.17823 | 0.17823 | 0.0 | 2.37 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.022633 | 0.022633 | 0.022633 | 0.0 | 0.30 Other | | 0.6678 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 77 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579984 -455.15627 -455.15627 389.84559 -531.97381 -57.205312 1758.7159 -455.15627 0 1580000 -455.16143 -455.16143 -76.323088 -141.95302 -29.546081 -57.470165 -455.16143 0 1580100 -455.16237 -455.16237 -6.5351677 -2.6595762 -22.860658 5.9147306 -455.16237 0 1580200 -455.1624 -455.1624 -7.7494848 -7.6841935 -3.2245856 -12.339675 -455.1624 0 1580300 -455.1624 -455.1624 0.55938313 0.81522659 -1.4632555 2.3261783 -455.1624 0 1580400 -455.1624 -455.1624 0.044212116 0.071161565 0.012706794 0.048767989 -455.1624 0 1580500 -455.1624 -455.1624 0.0024941539 0.011550246 0.0038369973 -0.0079047817 -455.1624 0 1580600 -455.1624 -455.1624 -0.0031603771 -0.0029775087 -0.0035945769 -0.0029090456 -455.1624 0 1580700 -455.1624 -455.1624 0.00045567531 0.0010047298 0.00090437218 -0.00054207601 -455.1624 0 1580753 -455.1624 -455.1624 -1.387432e-05 -1.3256946e-05 -1.3557946e-05 -1.4808068e-05 -455.1624 0 Loop time of 8.2616 on 1 procs for 769 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 = -455.156266551 -455.162401429 -455.162401429 Force two-norm initial, final = 1.56947 2.35773e-08 Force max component initial, final = 1.44152 1.21361e-08 Final line search alpha, max atom move = 1 1.21361e-08 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.619 | 6.619 | 6.619 | 0.0 | 80.12 Neigh | 0.70608 | 0.70608 | 0.70608 | 0.0 | 8.55 Comm | 0.2356 | 0.2356 | 0.2356 | 0.0 | 2.85 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.0015872 | 0.0015872 | 0.0015872 | 0.0 | 0.02 Other | | 0.699 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 117 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580753 -455.03931 -455.03931 361.2012 -442.87233 -27.228552 1553.7045 -455.03931 0 1580800 -455.0435 -455.0435 -46.871832 -47.03539 -36.909791 -56.670315 -455.0435 0 1580900 -455.04375 -455.04375 -3.4523778 5.4619223 -5.854476 -9.9645795 -455.04375 0 1581000 -455.04376 -455.04376 2.4471877 1.6032325 3.5712265 2.1671042 -455.04376 0 1581100 -455.04376 -455.04376 1.3654066 -0.21440822 -0.50926862 4.8198967 -455.04376 0 1581200 -455.04376 -455.04376 -0.17564489 -0.13041188 -0.17312042 -0.22340238 -455.04376 0 1581300 -455.04376 -455.04376 0.1863553 0.11892703 -0.562049 1.0021879 -455.04376 0 1581400 -455.04376 -455.04376 -0.089737641 -0.206072 -0.197445 0.13430409 -455.04376 0 1581500 -455.04376 -455.04376 0.017444845 0.084150994 0.018492614 -0.050309072 -455.04376 0 1581531 -455.04376 -455.04376 -0.022781375 0.027984656 -0.08156826 -0.014760521 -455.04376 0 Loop time of 8.19197 on 1 procs for 778 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 = -455.039312461 -455.04376232 -455.04376232 Force two-norm initial, final = 1.37341 7.23184e-05 Force max component initial, final = 1.27391 6.68953e-05 Final line search alpha, max atom move = 1 6.68953e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.775 | 6.775 | 6.775 | 0.0 | 82.70 Neigh | 0.51559 | 0.51559 | 0.51559 | 0.0 | 6.29 Comm | 0.38391 | 0.38391 | 0.38391 | 0.0 | 4.69 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.001569 | 0.001569 | 0.001569 | 0.0 | 0.02 Other | | 0.5156 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581531 -454.95063 -454.95063 202.70279 -381.83221 -65.979925 1055.9205 -454.95063 0 1581600 -454.95274 -454.95274 -14.97846 -4.0834069 -33.100551 -7.7514236 -454.95274 0 1581700 -454.95279 -454.95279 -1.5822563 -7.9278047 1.5424611 1.6385748 -454.95279 0 1581800 -454.95279 -454.95279 0.85392118 0.92287589 -0.3495006 1.9883883 -454.95279 0 1581900 -454.95279 -454.95279 -0.083870177 0.16497023 -0.56059803 0.14401727 -454.95279 0 1582000 -454.95279 -454.95279 -0.010323999 -0.032800427 -0.035892616 0.037721047 -454.95279 0 1582100 -454.95279 -454.95279 -0.0049278653 -0.0032908099 -0.0027006788 -0.0087921071 -454.95279 0 1582200 -454.95279 -454.95279 0.0020800055 0.00013088263 0.0028799053 0.0032292287 -454.95279 0 1582300 -454.95279 -454.95279 -2.6695821e-06 -7.223023e-05 -7.1406694e-05 0.00013562818 -454.95279 0 1582400 -454.95279 -454.95279 -8.9072356e-08 -9.4804958e-08 -1.5786838e-07 -1.4543731e-08 -454.95279 0 1582500 -454.95279 -454.95279 1.7782861e-09 -1.1990008e-08 1.9213463e-09 1.540352e-08 -454.95279 0 Loop time of 10.0436 on 1 procs for 969 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 = -454.950630474 -454.952793108 -454.952793108 Force two-norm initial, final = 0.961652 1.64198e-11 Force max component initial, final = 0.866028 1.26326e-11 Final line search alpha, max atom move = 1 1.26326e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.351 | 8.351 | 8.351 | 0.0 | 83.15 Neigh | 0.42417 | 0.42417 | 0.42417 | 0.0 | 4.22 Comm | 0.37459 | 0.37459 | 0.37459 | 0.0 | 3.73 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.022399 | 0.022399 | 0.022399 | 0.0 | 0.22 Other | | 0.8711 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582500 -454.889 -454.889 139.67465 -263.83398 -45.247983 728.10591 -454.889 0 1582600 -454.89003 -454.89003 1.1718543 -5.9952953 1.0142357 8.4966226 -454.89003 0 1582700 -454.89004 -454.89004 2.9883908 6.1216796 1.7187671 1.1247259 -454.89004 0 1582800 -454.89004 -454.89004 0.15419021 0.50500459 0.37646189 -0.41889584 -454.89004 0 1582900 -454.89004 -454.89004 -0.15441399 -0.18171607 -0.15073091 -0.13079499 -454.89004 0 1583000 -454.89004 -454.89004 0.00041687633 0.00025036048 9.2840102e-05 0.00090742839 -454.89004 0 1583100 -454.89004 -454.89004 -5.3519583e-05 0.00011607642 5.0727897e-05 -0.00032736306 -454.89004 0 1583200 -454.89004 -454.89004 1.2946589e-07 -4.1136061e-08 -7.373882e-07 1.166922e-06 -454.89004 0 1583290 -454.89004 -454.89004 6.360926e-09 5.47548e-09 -6.3002694e-09 1.9907567e-08 -454.89004 0 Loop time of 8.05833 on 1 procs for 790 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 = -454.889003738 -454.890038726 -454.890038726 Force two-norm initial, final = 0.663316 4.23578e-11 Force max component initial, final = 0.597262 1.63294e-11 Final line search alpha, max atom move = 1 1.63294e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9374 | 6.9374 | 6.9374 | 0.0 | 86.09 Neigh | 0.22341 | 0.22341 | 0.22341 | 0.0 | 2.77 Comm | 0.3188 | 0.3188 | 0.3188 | 0.0 | 3.96 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0018885 | 0.0018885 | 0.0018885 | 0.0 | 0.02 Other | | 0.5766 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24951 ave 24951 max 24951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24951 Ave neighs/atom = 215.095 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583290 -454.85607 -454.85607 74.693459 -138.01467 -27.514942 389.60999 -454.85607 0 1583300 -454.85631 -454.85631 4.7452851 -6.4368677 4.779617 15.893106 -454.85631 0 1583400 -454.85637 -454.85637 0.59543872 -0.65982408 2.0076086 0.43853161 -454.85637 0 1583500 -454.85638 -454.85638 2.2857079 1.6394941 0.79280612 4.4248235 -454.85638 0 1583600 -454.85638 -454.85638 0.026631806 0.016418864 0.13109091 -0.067614352 -454.85638 0 1583700 -454.85638 -454.85638 -0.016400405 -0.11879905 0.14422762 -0.074629789 -454.85638 0 1583800 -454.85638 -454.85638 2.2018345e-05 0.00034958988 -0.00021471513 -6.8819722e-05 -454.85638 0 1583868 -454.85638 -454.85638 -1.2253952e-05 5.4813777e-06 -1.3563374e-05 -2.8679858e-05 -454.85638 0 Loop time of 5.94215 on 1 procs for 578 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 = -454.856066339 -454.856375255 -454.856375255 Force two-norm initial, final = 0.3548 2.65504e-08 Force max component initial, final = 0.319631 2.35281e-08 Final line search alpha, max atom move = 1 2.35281e-08 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1289 | 5.1289 | 5.1289 | 0.0 | 86.31 Neigh | 0.1531 | 0.1531 | 0.1531 | 0.0 | 2.58 Comm | 0.15787 | 0.15787 | 0.15787 | 0.0 | 2.66 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.0011961 | 0.0011961 | 0.0011961 | 0.0 | 0.02 Other | | 0.5009 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24959 ave 24959 max 24959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24959 Ave neighs/atom = 215.164 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583868 -454.8522 -454.8522 9.196175 -9.0808484 -11.365362 48.034736 -454.8522 0 1583900 -454.85222 -454.85222 -1.4369123 1.3692247 -5.6954339 0.015472418 -454.85222 0 1584000 -454.85222 -454.85222 1.4548631 2.5135482 0.72638369 1.1246574 -454.85222 0 1584100 -454.85222 -454.85222 0.08725164 -0.68611075 0.52552304 0.42234262 -454.85222 0 1584200 -454.85222 -454.85222 0.018674021 0.33090417 0.11726658 -0.39214868 -454.85222 0 1584300 -454.85222 -454.85222 -0.041380809 -0.040545201 -0.051167632 -0.032429596 -454.85222 0 1584357 -454.85222 -454.85222 0.00026464575 -0.00038973151 6.7596209e-05 0.0011160726 -454.85222 0 Loop time of 4.90293 on 1 procs for 489 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 = -454.852203041 -454.852224407 -454.852224407 Force two-norm initial, final = 0.0491523 1.10818e-06 Force max component initial, final = 0.0394094 9.15664e-07 Final line search alpha, max atom move = 1 9.15664e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3109 | 4.3109 | 4.3109 | 0.0 | 87.92 Neigh | 0.08971 | 0.08971 | 0.08971 | 0.0 | 1.83 Comm | 0.17039 | 0.17039 | 0.17039 | 0.0 | 3.48 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.02 Other | | 0.3307 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584357 -454.87744 -454.87744 -55.591795 118.75489 4.4479855 -289.97826 -454.87744 0 1584400 -454.87761 -454.87761 5.1384656 30.291513 6.8105647 -21.686681 -454.87761 0 1584500 -454.87762 -454.87762 -0.58405316 -1.4631533 -0.28077865 -0.0082274671 -454.87762 0 1584600 -454.87762 -454.87762 -0.15907893 -1.1494256 1.2370637 -0.56487488 -454.87762 0 1584700 -454.87762 -454.87762 -0.340076 0.30900424 -1.3495597 0.020327498 -454.87762 0 1584800 -454.87762 -454.87762 0.042434713 0.057093494 -0.039000253 0.1092109 -454.87762 0 1584900 -454.87762 -454.87762 0.00017314611 0.00022394628 0.00019919238 9.629967e-05 -454.87762 0 1584912 -454.87762 -454.87762 0.00054747486 0.0011485651 0.00087324885 -0.00037938934 -454.87762 0 Loop time of 5.72207 on 1 procs for 555 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 = -454.877442908 -454.87762444 -454.87762444 Force two-norm initial, final = 0.268453 1.23185e-06 Force max component initial, final = 0.23791 9.42258e-07 Final line search alpha, max atom move = 1 9.42258e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7431 | 4.7431 | 4.7431 | 0.0 | 82.89 Neigh | 0.1896 | 0.1896 | 0.1896 | 0.0 | 3.31 Comm | 0.26125 | 0.26125 | 0.26125 | 0.0 | 4.57 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.021574 | 0.021574 | 0.021574 | 0.0 | 0.38 Other | | 0.5064 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584912 -454.93146 -454.93146 -118.51429 241.49428 21.140198 -618.17735 -454.93146 0 1585000 -454.93223 -454.93223 -2.298961 -0.33574856 -8.120823 1.5596886 -454.93223 0 1585100 -454.93224 -454.93224 -0.15947799 -0.18716774 -0.59661933 0.3053531 -454.93224 0 1585200 -454.93224 -454.93224 0.23683845 0.20006614 -0.15037947 0.66082867 -454.93224 0 1585300 -454.93224 -454.93224 -0.4090929 -0.074863051 -0.44139608 -0.71101956 -454.93224 0 1585392 -454.93224 -454.93224 -0.020109969 -0.0084333595 -0.029139779 -0.022756768 -454.93224 0 Loop time of 5.065 on 1 procs for 480 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 = -454.931464073 -454.93223827 -454.93223827 Force two-norm initial, final = 0.567406 4.3838e-05 Force max component initial, final = 0.507156 2.39048e-05 Final line search alpha, max atom move = 1 2.39048e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0663 | 4.0663 | 4.0663 | 0.0 | 80.28 Neigh | 0.24443 | 0.24443 | 0.24443 | 0.0 | 4.83 Comm | 0.24237 | 0.24237 | 0.24237 | 0.0 | 4.79 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.00 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.02 Other | | 0.5108 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24975 Ave neighs/atom = 215.302 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585392 -455.01354 -455.01354 -178.38916 355.08217 39.917206 -930.16687 -455.01354 0 1585400 -455.01477 -455.01477 25.372838 133.53609 86.496611 -143.91419 -455.01477 0 1585500 -455.01529 -455.01529 1.2482894 -22.419356 16.501567 9.6626571 -455.01529 0 1585600 -455.0153 -455.0153 1.702292 3.7347254 -2.2735285 3.6456791 -455.0153 0 1585639 -455.0153 -455.0153 -0.1117393 -0.021795853 -0.19734184 -0.11608021 -455.0153 0 Loop time of 2.80389 on 1 procs for 247 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 = -455.013539437 -455.015299052 -455.015299052 Force two-norm initial, final = 0.851386 0.000230602 Force max component initial, final = 0.763039 0.000161868 Final line search alpha, max atom move = 1 0.000161868 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0742 | 2.0742 | 2.0742 | 0.0 | 73.97 Neigh | 0.39156 | 0.39156 | 0.39156 | 0.0 | 13.96 Comm | 0.094654 | 0.094654 | 0.094654 | 0.0 | 3.38 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.02 Other | | 0.2429 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585639 -455.12359 -455.12359 -363.83391 348.27118 56.073778 -1495.8467 -455.12359 0 1585700 -455.12728 -455.12728 98.143628 190.30968 -20.207001 124.32821 -455.12728 0 1585800 -455.12755 -455.12755 18.055044 -8.7067359 29.577923 33.293944 -455.12755 0 1585900 -455.12757 -455.12757 -9.2894374 -2.7887977 -2.2479 -22.831614 -455.12757 0 1586000 -455.12758 -455.12758 -3.7834191 -4.180884 -2.5485608 -4.6208125 -455.12758 0 1586100 -455.12758 -455.12758 0.2338934 0.11090387 0.31381957 0.27695676 -455.12758 0 1586200 -455.12758 -455.12758 0.031996512 0.090836041 -0.07770848 0.082861975 -455.12758 0 1586300 -455.12758 -455.12758 0.001447414 -0.0039063691 0.0057855643 0.0024630469 -455.12758 0 1586400 -455.12758 -455.12758 -3.0657767e-05 -2.9670433e-05 -3.1838128e-05 -3.046474e-05 -455.12758 0 1586500 -455.12758 -455.12758 4.2958462e-08 8.8694485e-08 9.9166519e-08 -5.898562e-08 -455.12758 0 1586585 -455.12758 -455.12758 3.3147859e-09 2.7124537e-09 2.2243847e-09 5.0075195e-09 -455.12758 0 Loop time of 10.1555 on 1 procs for 946 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 = -455.12359017 -455.127580994 -455.127580994 Force two-norm initial, final = 1.30274 6.68435e-12 Force max component initial, final = 1.2269 4.10747e-12 Final line search alpha, max atom move = 1 4.10747e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1264 | 8.1264 | 8.1264 | 0.0 | 80.02 Neigh | 0.90153 | 0.90153 | 0.90153 | 0.0 | 8.88 Comm | 0.35746 | 0.35746 | 0.35746 | 0.0 | 3.52 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0019042 | 0.0019042 | 0.0019042 | 0.0 | 0.02 Other | | 0.7679 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 146 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586585 -455.2639 -455.2639 -489.55831 325.93525 73.585433 -1868.1956 -455.2639 0 1586600 -455.26874 -455.26874 44.218737 -162.15447 77.899039 216.91164 -455.26874 0 1586700 -455.26987 -455.26987 -22.816938 -39.414669 -14.285012 -14.751133 -455.26987 0 1586800 -455.2699 -455.2699 -0.59151088 1.4684408 0.49601422 -3.7389876 -455.2699 0 1586900 -455.26991 -455.26991 -0.77542393 -1.5607709 1.208704 -1.9742048 -455.26991 0 1587000 -455.26991 -455.26991 -0.048993277 -0.033733013 -0.023194832 -0.090051986 -455.26991 0 1587099 -455.26991 -455.26991 -1.6953152e-05 4.1216016e-06 -5.3807877e-05 -1.1731816e-06 -455.26991 0 Loop time of 5.49152 on 1 procs for 514 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 = -455.263903902 -455.26990526 -455.26990526 Force two-norm initial, final = 1.60807 1.91688e-07 Force max component initial, final = 1.53186 4.41059e-08 Final line search alpha, max atom move = 1 4.41059e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3701 | 4.3701 | 4.3701 | 0.0 | 79.58 Neigh | 0.47456 | 0.47456 | 0.47456 | 0.0 | 8.64 Comm | 0.22956 | 0.22956 | 0.22956 | 0.0 | 4.18 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.02 Other | | 0.4161 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24973 ave 24973 max 24973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24973 Ave neighs/atom = 215.284 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587099 -455.43206 -455.43206 -483.17547 317.77307 106.64727 -1873.9467 -455.43206 0 1587100 -455.43254 -455.43254 278.63543 359.1016 280.92116 195.88354 -455.43254 0 1587200 -455.43904 -455.43904 7.004889 -55.886268 -20.761822 97.662758 -455.43904 0 1587300 -455.43909 -455.43909 -1.7976048 -3.8481872 -3.2328522 1.6882251 -455.43909 0 1587400 -455.43909 -455.43909 -0.45598733 -0.21484042 -0.46431717 -0.6888044 -455.43909 0 1587500 -455.43909 -455.43909 0.19287655 0.59582549 -0.12953547 0.11233963 -455.43909 0 1587600 -455.43909 -455.43909 0.1303042 -0.012155496 -0.49768475 0.90075284 -455.43909 0 1587700 -455.43909 -455.43909 -0.10550117 -0.0056204637 -0.20122863 -0.10965441 -455.43909 0 1587800 -455.43909 -455.43909 -0.076264838 -0.11956766 -0.050155287 -0.059071567 -455.43909 0 1587877 -455.43909 -455.43909 -0.00079047304 -0.00092521129 -0.00070566247 -0.00074054536 -455.43909 0 Loop time of 8.23676 on 1 procs for 778 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 = -455.432061184 -455.439087624 -455.439087624 Force two-norm initial, final = 1.62734 1.34763e-06 Force max component initial, final = 1.536 7.58015e-07 Final line search alpha, max atom move = 1 7.58015e-07 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.557 | 6.557 | 6.557 | 0.0 | 79.61 Neigh | 0.4988 | 0.4988 | 0.4988 | 0.0 | 6.06 Comm | 0.29399 | 0.29399 | 0.29399 | 0.0 | 3.57 Output | 0.020719 | 0.020719 | 0.020719 | 0.0 | 0.25 Modify | 0.0015779 | 0.0015779 | 0.0015779 | 0.0 | 0.02 Other | | 0.8647 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587877 -455.62248 -455.62248 -465.43901 472.53661 103.92154 -1972.7752 -455.62248 0 1587900 -455.62983 -455.62983 -135.41612 -219.43114 -182.73524 -4.0819695 -455.62983 0 1588000 -455.63078 -455.63078 -2.1141153 0.32957949 17.211387 -23.883313 -455.63078 0 1588100 -455.6308 -455.6308 1.3320512 1.6679098 3.169178 -0.84093401 -455.6308 0 1588200 -455.6308 -455.6308 -2.1731856 -1.4319725 -3.4990872 -1.5884972 -455.6308 0 1588300 -455.6308 -455.6308 0.072095287 0.11176494 0.037213067 0.067307848 -455.6308 0 1588400 -455.6308 -455.6308 0.0022138197 0.0014222502 0.0087848606 -0.0035656515 -455.6308 0 1588473 -455.6308 -455.6308 -8.2099601e-05 -0.00053655382 -9.4183309e-05 0.00038443832 -455.6308 0 Loop time of 6.48189 on 1 procs for 596 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.622481806 -455.630804228 -455.630804228 Force two-norm initial, final = 1.74017 5.48446e-07 Force max component initial, final = 1.61641 4.394e-07 Final line search alpha, max atom move = 1 4.394e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.229 | 5.229 | 5.229 | 0.0 | 80.67 Neigh | 0.43243 | 0.43243 | 0.43243 | 0.0 | 6.67 Comm | 0.25623 | 0.25623 | 0.25623 | 0.0 | 3.95 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.018454 | 0.018454 | 0.018454 | 0.0 | 0.28 Other | | 0.5455 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24986 ave 24986 max 24986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24986 Ave neighs/atom = 215.397 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588473 -455.82853 -455.82853 -461.7838 535.27398 153.27028 -2073.8956 -455.82853 0 1588500 -455.83711 -455.83711 93.900538 155.06429 -65.964817 192.60214 -455.83711 0 1588600 -455.83801 -455.83801 -12.702115 -34.11344 -1.869211 -2.1236937 -455.83801 0 1588700 -455.83802 -455.83802 -0.57046124 -2.6342209 0.93349275 -0.010655584 -455.83802 0 1588800 -455.83802 -455.83802 -2.079479 0.51224311 -5.4269066 -1.3237736 -455.83802 0 1588900 -455.83802 -455.83802 0.13826949 0.69445077 0.038902221 -0.31854453 -455.83802 0 1589000 -455.83802 -455.83802 0.0004090853 0.00056999692 -0.0025510523 0.0032083113 -455.83802 0 1589100 -455.83802 -455.83802 4.634065e-05 -0.00032543006 7.8730582e-05 0.00038572143 -455.83802 0 1589200 -455.83802 -455.83802 -8.31809e-06 -3.5333354e-06 -1.3490204e-05 -7.9307304e-06 -455.83802 0 1589226 -455.83802 -455.83802 -3.4986218e-05 -5.8759781e-05 -5.3000738e-05 6.8018657e-06 -455.83802 0 Loop time of 7.8716 on 1 procs for 753 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 = -455.828533632 -455.838022865 -455.838022865 Force two-norm initial, final = 1.83993 6.53216e-08 Force max component initial, final = 1.69868 4.8102e-08 Final line search alpha, max atom move = 1 4.8102e-08 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4188 | 6.4188 | 6.4188 | 0.0 | 81.54 Neigh | 0.47215 | 0.47215 | 0.47215 | 0.0 | 6.00 Comm | 0.19595 | 0.19595 | 0.19595 | 0.0 | 2.49 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0020347 | 0.0020347 | 0.0020347 | 0.0 | 0.03 Other | | 0.7823 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589226 -456.0418 -456.0418 -438.08078 512.6929 267.1661 -2094.1013 -456.0418 0 1589300 -456.05165 -456.05165 45.215182 -38.664579 39.746332 134.56379 -456.05165 0 1589400 -456.05179 -456.05179 -2.388035 -4.6422764 -1.0077224 -1.5141062 -456.05179 0 1589500 -456.05179 -456.05179 -0.8445349 1.0662987 -1.3851147 -2.2147886 -456.05179 0 1589600 -456.05179 -456.05179 -0.039167276 -0.042534473 0.0085306061 -0.083497962 -456.05179 0 1589700 -456.05179 -456.05179 -0.029471205 0.09264141 -0.063811504 -0.11724352 -456.05179 0 1589800 -456.05179 -456.05179 -0.017316146 -0.024998654 -0.0065935061 -0.020356279 -456.05179 0 1589900 -456.05179 -456.05179 -2.3190325e-05 3.1030475e-06 -9.3298413e-05 2.0624389e-05 -456.05179 0 1589944 -456.05179 -456.05179 -1.7850588e-07 -3.3099308e-07 2.070866e-05 -2.0913184e-05 -456.05179 0 Loop time of 7.46943 on 1 procs for 718 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 = -456.041804592 -456.051794702 -456.051794702 Force two-norm initial, final = 1.86249 2.4662e-08 Force max component initial, final = 1.71465 1.71274e-08 Final line search alpha, max atom move = 1 1.71274e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1991 | 6.1991 | 6.1991 | 0.0 | 82.99 Neigh | 0.35103 | 0.35103 | 0.35103 | 0.0 | 4.70 Comm | 0.33725 | 0.33725 | 0.33725 | 0.0 | 4.52 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0014541 | 0.0014541 | 0.0014541 | 0.0 | 0.02 Other | | 0.5804 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589944 -456.25251 -456.25251 -425.88921 413.54641 341.21559 -2032.4296 -456.25251 0 1590000 -456.26194 -456.26194 -68.746349 -243.36908 114.74967 -77.619638 -456.26194 0 1590100 -456.26222 -456.26222 0.52706633 0.30785549 0.7592215 0.51412201 -456.26222 0 1590200 -456.26223 -456.26223 0.0069484902 0.35156341 -0.97775759 0.64703965 -456.26223 0 1590300 -456.26223 -456.26223 2.4884091 2.6837202 3.5449091 1.236598 -456.26223 0 1590400 -456.26223 -456.26223 -0.13114986 -0.17322883 -0.1128745 -0.10734624 -456.26223 0 1590500 -456.26223 -456.26223 0.0003441611 0.00093570149 -0.0086513265 0.0087481083 -456.26223 0 1590568 -456.26223 -456.26223 -4.9233255e-06 3.4940917e-05 -5.5811511e-05 6.1006181e-06 -456.26223 0 Loop time of 6.59265 on 1 procs for 624 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 = -456.252511999 -456.262227141 -456.262227141 Force two-norm initial, final = 1.80406 2.26168e-07 Force max component initial, final = 1.66363 4.56695e-08 Final line search alpha, max atom move = 1 4.56695e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4201 | 5.4201 | 5.4201 | 0.0 | 82.21 Neigh | 0.41012 | 0.41012 | 0.41012 | 0.0 | 6.22 Comm | 0.31721 | 0.31721 | 0.31721 | 0.0 | 4.81 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0012352 | 0.0012352 | 0.0012352 | 0.0 | 0.02 Other | | 0.4437 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25065 ave 25065 max 25065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25065 Ave neighs/atom = 216.078 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590568 -456.44958 -456.44958 -392.18614 267.87967 426.0041 -1870.4422 -456.44958 0 1590600 -456.45709 -456.45709 -155.44776 -262.91618 -249.6955 46.268407 -456.45709 0 1590700 -456.45798 -456.45798 13.153351 -2.2463843 -32.859892 74.56633 -456.45798 0 1590800 -456.45807 -456.45807 -4.1547227 -6.4877708 -4.7029522 -1.2734451 -456.45807 0 1590900 -456.45808 -456.45808 -1.3080451 -0.43681919 -4.3827311 0.89541497 -456.45808 0 1591000 -456.45808 -456.45808 -0.3484872 -0.043595023 -0.50068683 -0.50117974 -456.45808 0 1591100 -456.45808 -456.45808 0.13579008 0.36682909 0.34524705 -0.3047059 -456.45808 0 1591200 -456.45808 -456.45808 -0.17129775 -0.19468123 -0.1784354 -0.14077661 -456.45808 0 1591300 -456.45808 -456.45808 0.0037135502 0.0041460777 0.0037002962 0.0032942766 -456.45808 0 1591400 -456.45808 -456.45808 1.0490246e-05 0.00011952332 0.00011505448 -0.00020310706 -456.45808 0 1591500 -456.45808 -456.45808 3.0814599e-08 3.8019462e-08 4.7717638e-08 6.7066965e-09 -456.45808 0 1591600 -456.45808 -456.45808 -7.6788197e-09 -1.2292183e-08 -5.4941005e-09 -5.2501757e-09 -456.45808 0 1591616 -456.45808 -456.45808 -3.340471e-09 -3.2126218e-08 6.053148e-09 1.6051657e-08 -456.45808 0 Loop time of 11.6979 on 1 procs for 1048 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 = -456.449582633 -456.458078167 -456.458078167 Force two-norm initial, final = 1.66377 3.07567e-11 Force max component initial, final = 1.53059 2.62775e-11 Final line search alpha, max atom move = 1 2.62775e-11 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9834 | 8.9834 | 8.9834 | 0.0 | 76.79 Neigh | 1.3363 | 1.3363 | 1.3363 | 0.0 | 11.42 Comm | 0.33481 | 0.33481 | 0.33481 | 0.0 | 2.86 Output | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.00 Modify | 0.0032177 | 0.0032177 | 0.0032177 | 0.0 | 0.03 Other | | 1.04 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4786 ave 4786 max 4786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 Neighbor list builds = 248 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591616 -456.62187 -456.62187 -370.4557 55.998526 452.27541 -1619.641 -456.62187 0 1591700 -456.62837 -456.62837 2.6871926 -46.96579 17.33913 37.688238 -456.62837 0 1591800 -456.62842 -456.62842 -3.4386403 -5.3208229 -4.87018 -0.12491797 -456.62842 0 1591900 -456.62842 -456.62842 -0.44706807 -0.72754632 0.2843844 -0.89804228 -456.62842 0 1592000 -456.62842 -456.62842 0.063595786 0.039754346 0.018741352 0.13229166 -456.62842 0 1592013 -456.62842 -456.62842 0.080151779 0.064366294 0.082914064 0.093174981 -456.62842 0 Loop time of 4.25556 on 1 procs for 397 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 = -456.62186612 -456.628417314 -456.628417314 Force two-norm initial, final = 1.44629 0.000115273 Force max component initial, final = 1.32499 7.62399e-05 Final line search alpha, max atom move = 1 7.62399e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3275 | 3.3275 | 3.3275 | 0.0 | 78.19 Neigh | 0.37081 | 0.37081 | 0.37081 | 0.0 | 8.71 Comm | 0.15062 | 0.15062 | 0.15062 | 0.0 | 3.54 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.00 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.02 Other | | 0.4057 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4785 ave 4785 max 4785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 96 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592013 -456.75921 -456.75921 -173.49665 32.660108 626.1371 -1179.2872 -456.75921 0 1592100 -456.763 -456.763 17.519938 2.8532003 13.644372 36.062242 -456.763 0 1592200 -456.76306 -456.76306 9.0498757 11.18941 13.547032 2.4131844 -456.76306 0 1592300 -456.76306 -456.76306 0.10084731 0.15647709 1.4662859 -1.3202211 -456.76306 0 1592400 -456.76306 -456.76306 0.17329935 0.040611577 0.42680242 0.052484057 -456.76306 0 1592500 -456.76306 -456.76306 -0.051629792 -0.071738257 -0.025376745 -0.057774374 -456.76306 0 1592600 -456.76306 -456.76306 -0.0024049305 -0.0022134581 -0.0028318437 -0.0021694898 -456.76306 0 1592700 -456.76306 -456.76306 -0.00015507489 -4.8375521e-05 -0.0002479293 -0.00016891985 -456.76306 0 1592800 -456.76306 -456.76306 -3.5312997e-08 -2.4026174e-07 2.2895021e-07 -9.4627462e-08 -456.76306 0 1592900 -456.76306 -456.76306 -3.7161743e-09 -7.4833555e-09 -1.0189573e-08 6.5244053e-09 -456.76306 0 1592947 -456.76306 -456.76306 5.1603226e-10 5.191721e-09 2.4372014e-09 -6.0808256e-09 -456.76306 0 Loop time of 9.0818 on 1 procs for 934 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 = -456.759214071 -456.763059298 -456.763059298 Force two-norm initial, final = 1.14519 1.11238e-11 Force max component initial, final = 0.96452 4.97455e-12 Final line search alpha, max atom move = 1 4.97455e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7493 | 7.7493 | 7.7493 | 0.0 | 85.33 Neigh | 0.40292 | 0.40292 | 0.40292 | 0.0 | 4.44 Comm | 0.19109 | 0.19109 | 0.19109 | 0.0 | 2.10 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.00 Modify | 0.022218 | 0.022218 | 0.022218 | 0.0 | 0.24 Other | | 0.7159 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 79 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592947 -456.8547 -456.8547 -30.975606 -98.611795 710.38961 -704.70464 -456.8547 0 1593000 -456.85628 -456.85628 14.943766 4.7777382 5.8768012 34.176758 -456.85628 0 1593100 -456.85634 -456.85634 -0.12546482 6.1204481 -1.9972625 -4.4995801 -456.85634 0 1593200 -456.85634 -456.85634 1.5570685 -0.2914835 4.108005 0.8546841 -456.85634 0 1593300 -456.85634 -456.85634 -0.0037913721 -0.55259965 -0.10684302 0.64806856 -456.85634 0 1593400 -456.85634 -456.85634 -0.00024168865 -0.00023551277 -0.00023373321 -0.00025581997 -456.85634 0 1593463 -456.85634 -456.85634 1.0772933e-05 1.3676533e-05 1.6144183e-05 2.4980821e-06 -456.85634 0 Loop time of 5.31624 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 = -456.854703688 -456.856340837 -456.856340837 Force two-norm initial, final = 0.853594 2.09975e-08 Force max component initial, final = 0.580952 1.31991e-08 Final line search alpha, max atom move = 1 1.31991e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1314 | 4.1314 | 4.1314 | 0.0 | 77.71 Neigh | 0.42882 | 0.42882 | 0.42882 | 0.0 | 8.07 Comm | 0.3021 | 0.3021 | 0.3021 | 0.0 | 5.68 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.021448 | 0.021448 | 0.021448 | 0.0 | 0.40 Other | | 0.4323 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593463 -456.90476 -456.90476 25.149999 -341.98513 770.22129 -352.78617 -456.90476 0 1593500 -456.90524 -456.90524 -54.862526 -19.513277 -67.510523 -77.563777 -456.90524 0 1593600 -456.90528 -456.90528 -0.15101381 -0.36235751 -0.17312992 0.082445991 -456.90528 0 1593700 -456.90528 -456.90528 0.19714392 0.35445443 -0.07466924 0.31164656 -456.90528 0 1593800 -456.90528 -456.90528 0.042352646 0.099653552 0.028559342 -0.0011549563 -456.90528 0 1593900 -456.90528 -456.90528 0.0071712061 0.0031175662 0.011587121 0.0068089311 -456.90528 0 1594000 -456.90528 -456.90528 6.5683556e-05 -4.3753795e-05 0.00017404409 6.6760373e-05 -456.90528 0 1594100 -456.90528 -456.90528 7.0255988e-06 3.9049932e-05 -2.5676277e-05 7.7031418e-06 -456.90528 0 1594200 -456.90528 -456.90528 7.2355062e-08 7.1674707e-08 7.2770105e-08 7.2620373e-08 -456.90528 0 1594243 -456.90528 -456.90528 -9.0228851e-08 -7.1982453e-08 -5.5906884e-08 -1.4279721e-07 -456.90528 0 Loop time of 7.41322 on 1 procs for 780 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.904764499 -456.905277495 -456.905277495 Force two-norm initial, final = 0.756116 1.39914e-10 Force max component initial, final = 0.629868 1.16791e-10 Final line search alpha, max atom move = 1 1.16791e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3054 | 6.3054 | 6.3054 | 0.0 | 85.06 Neigh | 0.16924 | 0.16924 | 0.16924 | 0.0 | 2.28 Comm | 0.29482 | 0.29482 | 0.29482 | 0.0 | 3.98 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0015728 | 0.0015728 | 0.0015728 | 0.0 | 0.02 Other | | 0.6419 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594243 -456.91157 -456.91157 -14.520429 -763.6182 772.22257 -52.16565 -456.91157 0 1594300 -456.91181 -456.91181 7.1907133 6.5483901 11.596445 3.4273045 -456.91181 0 1594400 -456.91181 -456.91181 -0.094208992 2.3873588 0.50867905 -3.1786648 -456.91181 0 1594500 -456.91181 -456.91181 -2.0450426 -1.2831199 -1.0568913 -3.7951165 -456.91181 0 1594600 -456.91181 -456.91181 -0.092251821 -0.88984851 0.23496144 0.37813161 -456.91181 0 1594700 -456.91181 -456.91181 0.0015795906 -0.0010151137 0.011752507 -0.0059986214 -456.91181 0 1594800 -456.91181 -456.91181 0.0066979943 0.0045156967 0.0054239012 0.010154385 -456.91181 0 1594900 -456.91181 -456.91181 9.6172999e-06 -4.4280231e-06 2.9393516e-05 3.886407e-06 -456.91181 0 1594914 -456.91181 -456.91181 -3.3395871e-06 -3.272348e-05 -8.1731927e-05 0.00010443665 -456.91181 0 Loop time of 6.53027 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 = -456.911572292 -456.911811401 -456.911811401 Force two-norm initial, final = 0.889733 1.13862e-07 Force max component initial, final = 0.631512 8.54072e-08 Final line search alpha, max atom move = 1 8.54072e-08 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4362 | 5.4362 | 5.4362 | 0.0 | 83.25 Neigh | 0.26924 | 0.26924 | 0.26924 | 0.0 | 4.12 Comm | 0.20119 | 0.20119 | 0.20119 | 0.0 | 3.08 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0013082 | 0.0013082 | 0.0013082 | 0.0 | 0.02 Other | | 0.622 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594914 -456.88143 -456.88143 -63.119035 -974.57704 601.04688 184.17306 -456.88143 0 1595000 -456.8818 -456.8818 -3.86185 -9.9057409 3.7168215 -5.3966305 -456.8818 0 1595100 -456.8818 -456.8818 -0.37913647 -0.73926721 -0.94215635 0.54401414 -456.8818 0 1595200 -456.8818 -456.8818 -0.335359 -0.3589893 -0.23191869 -0.41516902 -456.8818 0 1595300 -456.8818 -456.8818 -0.064373843 0.0060509185 -0.042301223 -0.15687123 -456.8818 0 1595308 -456.8818 -456.8818 -0.070350596 -0.065653903 -0.055265937 -0.090131947 -456.8818 0 Loop time of 3.77389 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 = -456.881428009 -456.881798933 -456.881798933 Force two-norm initial, final = 0.950846 0.000102682 Force max component initial, final = 0.796988 7.3702e-05 Final line search alpha, max atom move = 1 7.3702e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1378 | 3.1378 | 3.1378 | 0.0 | 83.15 Neigh | 0.1191 | 0.1191 | 0.1191 | 0.0 | 3.16 Comm | 0.16434 | 0.16434 | 0.16434 | 0.0 | 4.35 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.021139 | 0.021139 | 0.021139 | 0.0 | 0.56 Other | | 0.3313 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595308 -456.91923 -456.91923 15.867046 114.41891 188.97423 -255.792 -456.91923 0 1595400 -456.91946 -456.91946 -1.1781218 1.2120372 -1.8028281 -2.9435746 -456.91946 0 1595500 -456.91946 -456.91946 0.1097342 -0.71667764 0.5921948 0.45368543 -456.91946 0 1595600 -456.91946 -456.91946 -0.073539343 -0.11151683 -0.089805587 -0.019295616 -456.91946 0 1595700 -456.91946 -456.91946 -2.9039827e-05 0.0011581662 -0.0011558987 -8.9386956e-05 -456.91946 0 1595800 -456.91946 -456.91946 -6.3114564e-09 -1.7206981e-08 7.7715284e-08 -7.9442672e-08 -456.91946 0 1595888 -456.91946 -456.91946 1.3780651e-09 6.5167947e-10 7.9732743e-09 -4.4907586e-09 -456.91946 0 Loop time of 5.51612 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 = -456.919232306 -456.919459817 -456.919459817 Force two-norm initial, final = 0.289624 7.82242e-12 Force max component initial, final = 0.209178 6.51988e-12 Final line search alpha, max atom move = 1 6.51988e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6158 | 4.6158 | 4.6158 | 0.0 | 83.68 Neigh | 0.18618 | 0.18618 | 0.18618 | 0.0 | 3.38 Comm | 0.20259 | 0.20259 | 0.20259 | 0.0 | 3.67 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.02 Other | | 0.5102 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595888 -456.86885 -456.86885 -19.745181 -1072.0692 646.32413 366.50954 -456.86885 0 1595900 -456.86942 -456.86942 33.88055 33.376769 12.725046 55.539835 -456.86942 0 1596000 -456.8695 -456.8695 -21.81024 -24.08443 -17.209415 -24.136875 -456.8695 0 1596100 -456.8695 -456.8695 -0.024239015 -0.047943387 0.012905831 -0.037679491 -456.8695 0 1596200 -456.8695 -456.8695 -0.0093227688 0.073652181 0.03035339 -0.13197388 -456.8695 0 1596244 -456.8695 -456.8695 -0.0013197625 -0.00092288684 -0.0017931435 -0.0012432571 -456.8695 0 Loop time of 3.55369 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 = -456.868846685 -456.869503159 -456.869503159 Force two-norm initial, final = 1.07311 6.15508e-06 Force max component initial, final = 0.876707 1.64764e-06 Final line search alpha, max atom move = 1 1.64764e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7943 | 2.7943 | 2.7943 | 0.0 | 78.63 Neigh | 0.25189 | 0.25189 | 0.25189 | 0.0 | 7.09 Comm | 0.15999 | 0.15999 | 0.15999 | 0.0 | 4.50 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.02 Other | | 0.3467 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596244 -456.80397 -456.80397 43.446909 -988.37412 602.91387 515.80098 -456.80397 0 1596300 -456.80492 -456.80492 -3.6814237 -3.8875332 -21.28354 14.126802 -456.80492 0 1596400 -456.80493 -456.80493 -0.14274294 2.4553796 -1.605957 -1.2776514 -456.80493 0 1596500 -456.80493 -456.80493 1.0736769 0.14899556 1.4486953 1.6233398 -456.80493 0 1596600 -456.80493 -456.80493 -0.016387818 0.078513406 0.099276714 -0.22695357 -456.80493 0 1596700 -456.80493 -456.80493 -0.023546206 -0.038540677 -0.0068381431 -0.025259798 -456.80493 0 1596800 -456.80493 -456.80493 0.0014550062 0.00092610066 0.0016604363 0.0017784817 -456.80493 0 1596831 -456.80493 -456.80493 -2.2993058e-05 5.4928822e-05 -4.5559496e-05 -7.8348499e-05 -456.80493 0 Loop time of 5.64446 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 = -456.803974885 -456.804929039 -456.804929039 Force two-norm initial, final = 1.04846 1.32933e-07 Force max component initial, final = 0.808255 6.40624e-08 Final line search alpha, max atom move = 1 6.40624e-08 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9287 | 4.9287 | 4.9287 | 0.0 | 87.32 Neigh | 0.1262 | 0.1262 | 0.1262 | 0.0 | 2.24 Comm | 0.093074 | 0.093074 | 0.093074 | 0.0 | 1.65 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.00 Modify | 0.0011711 | 0.0011711 | 0.0011711 | 0.0 | 0.02 Other | | 0.4951 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596831 -456.73582 -456.73582 145.8415 -770.86441 565.29166 643.09724 -456.73582 0 1596900 -456.73693 -456.73693 -17.899051 -5.1132285 -34.549224 -14.034701 -456.73693 0 1597000 -456.73694 -456.73694 -2.9028646 -2.3443096 -2.967661 -3.3966231 -456.73694 0 1597100 -456.73694 -456.73694 -0.18744477 -1.2170242 -0.28549914 0.94018898 -456.73694 0 1597200 -456.73694 -456.73694 1.1803846 1.2310845 0.85064671 1.4594226 -456.73694 0 1597300 -456.73694 -456.73694 0.37928059 0.040586703 0.57679346 0.52046159 -456.73694 0 1597400 -456.73694 -456.73694 0.046114099 0.13229833 -0.034016523 0.040060486 -456.73694 0 1597500 -456.73694 -456.73694 0.024648892 0.065616113 0.033905218 -0.025574654 -456.73694 0 1597600 -456.73694 -456.73694 -0.00084793208 -0.00076305536 -0.0010684682 -0.00071227267 -456.73694 0 1597654 -456.73694 -456.73694 -7.0258995e-06 -9.5870194e-06 -4.2040804e-06 -7.2865989e-06 -456.73694 0 Loop time of 7.99425 on 1 procs for 823 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 = -456.73582422 -456.736944454 -456.736944454 Force two-norm initial, final = 0.958487 1.04587e-08 Force max component initial, final = 0.6304 7.84307e-09 Final line search alpha, max atom move = 1 7.84307e-09 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7282 | 6.7282 | 6.7282 | 0.0 | 84.16 Neigh | 0.32073 | 0.32073 | 0.32073 | 0.0 | 4.01 Comm | 0.27014 | 0.27014 | 0.27014 | 0.0 | 3.38 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.0016592 | 0.0016592 | 0.0016592 | 0.0 | 0.02 Other | | 0.6732 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597654 -456.67384 -456.67384 101.49755 -643.63979 416.39363 531.7388 -456.67384 0 1597700 -456.67467 -456.67467 0.45782262 10.717605 -23.016029 13.671892 -456.67467 0 1597800 -456.67469 -456.67469 0.18518935 -1.485822 1.0983904 0.94299967 -456.67469 0 1597900 -456.67469 -456.67469 0.15838697 0.44943547 0.5938059 -0.56808045 -456.67469 0 1598000 -456.67469 -456.67469 0.084375564 0.065289685 -0.24906833 0.43690534 -456.67469 0 1598100 -456.67469 -456.67469 0.09245463 0.018397976 0.49174768 -0.23278176 -456.67469 0 1598188 -456.67469 -456.67469 0.00585601 0.0035714616 0.0092241498 0.0047724185 -456.67469 0 Loop time of 5.14848 on 1 procs for 534 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 = -456.673837967 -456.674687203 -456.674687203 Force two-norm initial, final = 0.779704 1.11124e-05 Force max component initial, final = 0.526401 7.54329e-06 Final line search alpha, max atom move = 1 7.54329e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4572 | 4.4572 | 4.4572 | 0.0 | 86.57 Neigh | 0.12856 | 0.12856 | 0.12856 | 0.0 | 2.50 Comm | 0.049493 | 0.049493 | 0.049493 | 0.0 | 0.96 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.00 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.02 Other | | 0.512 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598188 -456.62346 -456.62346 -48.859771 -578.80485 280.41703 151.80851 -456.62346 0 1598200 -456.62381 -456.62381 16.983443 -22.238362 35.418365 37.770325 -456.62381 0 1598300 -456.62385 -456.62385 4.760567 8.9320705 -0.57783464 5.927465 -456.62385 0 1598400 -456.62385 -456.62385 -4.8687564 -13.047088 3.081904 -4.6410855 -456.62385 0 1598500 -456.62385 -456.62385 0.13610466 0.19886976 -0.76479149 0.9742357 -456.62385 0 1598600 -456.62385 -456.62385 -0.00039894274 -0.0014825102 0.0035883339 -0.0033026519 -456.62385 0 1598700 -456.62385 -456.62385 8.2119861e-05 -0.00040398461 0.0003979279 0.00025241629 -456.62385 0 1598758 -456.62385 -456.62385 -8.7118545e-06 -1.0808555e-05 4.5234708e-06 -1.9850479e-05 -456.62385 0 Loop time of 5.54032 on 1 procs for 570 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 = -456.62345587 -456.623854648 -456.623854648 Force two-norm initial, final = 0.553531 1.94812e-08 Force max component initial, final = 0.473404 1.62345e-08 Final line search alpha, max atom move = 1 1.62345e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.587 | 4.587 | 4.587 | 0.0 | 82.79 Neigh | 0.2407 | 0.2407 | 0.2407 | 0.0 | 4.34 Comm | 0.26819 | 0.26819 | 0.26819 | 0.0 | 4.84 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.02 Other | | 0.443 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 44 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598758 -456.58944 -456.58944 11.008541 -328.13376 113.49072 247.66867 -456.58944 0 1598800 -456.58965 -456.58965 -3.9713893 -27.392767 -8.7721643 24.250764 -456.58965 0 1598900 -456.58966 -456.58966 0.69768946 1.0725989 1.4881796 -0.46771009 -456.58966 0 1599000 -456.58966 -456.58966 0.43154357 0.50707527 0.092871963 0.69468349 -456.58966 0 1599100 -456.58966 -456.58966 -0.0067889815 0.02813628 -0.10169237 0.053189144 -456.58966 0 1599200 -456.58966 -456.58966 -0.00091697949 -0.00087314748 -0.0019611851 8.3394146e-05 -456.58966 0 1599300 -456.58966 -456.58966 -2.8976882e-07 -4.7242102e-07 -1.8629083e-07 -2.1059461e-07 -456.58966 0 1599400 -456.58966 -456.58966 6.2646623e-09 7.5472409e-09 5.8993849e-09 5.3473612e-09 -456.58966 0 1599464 -456.58966 -456.58966 -3.448148e-09 -5.1127969e-09 -3.7740192e-09 -1.4576281e-09 -456.58966 0 Loop time of 6.66869 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.589440638 -456.5896624 -456.5896624 Force two-norm initial, final = 0.358795 1.00438e-11 Force max component initial, final = 0.268374 4.18213e-12 Final line search alpha, max atom move = 1 4.18213e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7975 | 5.7975 | 5.7975 | 0.0 | 86.94 Neigh | 0.09636 | 0.09636 | 0.09636 | 0.0 | 1.44 Comm | 0.17947 | 0.17947 | 0.17947 | 0.0 | 2.69 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.0013614 | 0.0013614 | 0.0013614 | 0.0 | 0.02 Other | | 0.5937 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599464 -456.57414 -456.57414 -216.88148 -151.18173 -43.947041 -455.51566 -456.57414 0 1599500 -456.57426 -456.57426 17.700021 15.072578 18.651163 19.376321 -456.57426 0 1599600 -456.57428 -456.57428 -1.4983988 1.8273543 -1.9041222 -4.4184284 -456.57428 0 1599700 -456.57428 -456.57428 -0.39041111 0.63216341 -1.2373313 -0.56606543 -456.57428 0 1599800 -456.57428 -456.57428 -0.13274656 0.21497584 0.036415709 -0.64963123 -456.57428 0 1599900 -456.57428 -456.57428 -0.00096170951 -0.004859508 -0.00437441 0.0063487895 -456.57428 0 1600000 -456.57428 -456.57428 -1.9384265e-05 2.1963728e-05 -0.00028322068 0.00020310416 -456.57428 0 1600100 -456.57428 -456.57428 -1.3300872e-07 -9.6664847e-08 -1.4069776e-07 -1.6166355e-07 -456.57428 0 1600187 -456.57428 -456.57428 -1.6469642e-08 -1.9792606e-08 -2.20052e-08 -7.6111191e-09 -456.57428 0 Loop time of 6.96049 on 1 procs for 723 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 = -456.574144498 -456.574283997 -456.574283997 Force two-norm initial, final = 0.39543 3.36768e-11 Force max component initial, final = 0.37256 1.79951e-11 Final line search alpha, max atom move = 1 1.79951e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0028 | 6.0028 | 6.0028 | 0.0 | 86.24 Neigh | 0.20206 | 0.20206 | 0.20206 | 0.0 | 2.90 Comm | 0.14527 | 0.14527 | 0.14527 | 0.0 | 2.09 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0014281 | 0.0014281 | 0.0014281 | 0.0 | 0.02 Other | | 0.6086 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600187 -456.58079 -456.58079 -74.849146 -24.741392 -50.755472 -149.05057 -456.58079 0 1600200 -456.58083 -456.58083 20.892897 40.66996 -9.2478905 31.256622 -456.58083 0 1600300 -456.58085 -456.58085 -1.8042852 -3.9157349 5.2419339 -6.7390545 -456.58085 0 1600400 -456.58085 -456.58085 -0.79130766 0.259707 -0.74319932 -1.8904307 -456.58085 0 1600500 -456.58085 -456.58085 -0.085464158 -0.015022477 -0.03796932 -0.20340068 -456.58085 0 1600600 -456.58085 -456.58085 -0.00011918551 -0.00091241779 0.0039428828 -0.0033880215 -456.58085 0 1600700 -456.58085 -456.58085 -3.2937546e-05 -0.00012301858 8.6376951e-05 -6.2171013e-05 -456.58085 0 1600800 -456.58085 -456.58085 -1.5564125e-07 -2.3302708e-08 -3.126643e-07 -1.3095673e-07 -456.58085 0 1600900 -456.58085 -456.58085 1.4905643e-09 1.5127057e-08 -1.3331942e-08 2.6765784e-09 -456.58085 0 1601000 -456.58085 -456.58085 1.7941207e-08 1.075188e-08 3.9309241e-08 3.7625014e-09 -456.58085 0 1601057 -456.58085 -456.58085 1.7256513e-09 1.0365458e-09 9.0777894e-10 3.2326291e-09 -456.58085 0 Loop time of 8.25202 on 1 procs for 870 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 = -456.580787212 -456.580846856 -456.580846856 Force two-norm initial, final = 0.134631 3.66227e-12 Force max component initial, final = 0.121892 2.64358e-12 Final line search alpha, max atom move = 1 2.64358e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1946 | 7.1946 | 7.1946 | 0.0 | 87.19 Neigh | 0.12181 | 0.12181 | 0.12181 | 0.0 | 1.48 Comm | 0.2046 | 0.2046 | 0.2046 | 0.0 | 2.48 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.00 Modify | 0.018016 | 0.018016 | 0.018016 | 0.0 | 0.22 Other | | 0.7126 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601057 -456.60802 -456.60802 -213.43566 162.46582 -198.37673 -604.39607 -456.60802 0 1601100 -456.60846 -456.60846 9.3781897 63.552005 -6.9971753 -28.42026 -456.60846 0 1601200 -456.6085 -456.6085 -0.098406893 0.13105006 -5.9821077 5.555837 -456.6085 0 1601300 -456.60851 -456.60851 -3.5168528 -2.2445755 -6.0451692 -2.2608138 -456.60851 0 1601400 -456.60851 -456.60851 -0.94533311 -0.63643349 -1.7443783 -0.45518755 -456.60851 0 1601500 -456.60851 -456.60851 0.33810875 0.50402548 0.3617153 0.14858545 -456.60851 0 1601600 -456.60851 -456.60851 0.36535104 0.27556848 0.45711204 0.36337261 -456.60851 0 1601700 -456.60851 -456.60851 0.02995575 0.059108658 -0.097351815 0.12811041 -456.60851 0 1601776 -456.60851 -456.60851 -0.057543546 -0.017857793 -0.12487398 -0.029898867 -456.60851 0 Loop time of 7.2031 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.608018353 -456.608509804 -456.608509804 Force two-norm initial, final = 0.544248 0.000113563 Force max component initial, final = 0.494246 0.000102107 Final line search alpha, max atom move = 1 0.000102107 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4114 | 5.4114 | 5.4114 | 0.0 | 75.13 Neigh | 0.36297 | 0.36297 | 0.36297 | 0.0 | 5.04 Comm | 0.42946 | 0.42946 | 0.42946 | 0.0 | 5.96 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.00 Modify | 0.0014012 | 0.0014012 | 0.0014012 | 0.0 | 0.02 Other | | 0.9976 | | | 13.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601776 -456.65336 -456.65336 -91.940905 480.97921 -318.35588 -438.44605 -456.65336 0 1601800 -456.65382 -456.65382 -9.1463778 8.569661 -4.8445775 -31.164217 -456.65382 0 1601900 -456.65387 -456.65387 0.57377672 -0.41518159 0.89223199 1.2442798 -456.65387 0 1602000 -456.65387 -456.65387 -1.0873566 -1.3364037 0.23038808 -2.1560543 -456.65387 0 1602100 -456.65387 -456.65387 -0.028133134 -0.004327291 -0.072978424 -0.0070936868 -456.65387 0 1602200 -456.65387 -456.65387 -0.028303748 -0.024551134 -0.019112735 -0.041247375 -456.65387 0 1602211 -456.65387 -456.65387 -0.00046903258 -0.0036130549 0.0026450712 -0.00043911399 -456.65387 0 Loop time of 4.26274 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 = -456.653364838 -456.653871198 -456.653871198 Force two-norm initial, final = 0.604489 4.20313e-06 Force max component initial, final = 0.393274 2.95354e-06 Final line search alpha, max atom move = 1 2.95354e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8332 | 3.8332 | 3.8332 | 0.0 | 89.92 Neigh | 0.16392 | 0.16392 | 0.16392 | 0.0 | 3.85 Comm | 0.064917 | 0.064917 | 0.064917 | 0.0 | 1.52 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.02 Other | | 0.1997 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602211 -456.71068 -456.71068 -146.37169 569.07904 -442.19803 -565.99608 -456.71068 0 1602300 -456.71153 -456.71153 9.2636355 7.9619935 14.844759 4.9841537 -456.71153 0 1602400 -456.71154 -456.71154 -0.22327359 -1.0830998 0.41312176 0.00015723673 -456.71154 0 1602500 -456.71154 -456.71154 -0.18437337 1.4036364 -1.0347556 -0.9220009 -456.71154 0 1602600 -456.71154 -456.71154 0.047910812 -0.053971348 0.22304292 -0.025339135 -456.71154 0 1602700 -456.71154 -456.71154 0.37080821 0.52489657 0.19831743 0.38921062 -456.71154 0 1602800 -456.71154 -456.71154 0.0097398372 0.0098555551 -0.00013575447 0.019499711 -456.71154 0 1602900 -456.71154 -456.71154 0.0033804904 -0.0026175218 0.015383603 -0.0026246101 -456.71154 0 1602913 -456.71154 -456.71154 -0.0063529708 -0.0075695122 -0.0095349551 -0.0019544453 -456.71154 0 Loop time of 7.42895 on 1 procs for 702 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 = -456.710682211 -456.711540878 -456.711540878 Force two-norm initial, final = 0.765511 1.10284e-05 Force max component initial, final = 0.465283 7.79635e-06 Final line search alpha, max atom move = 1 7.79635e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2542 | 6.2542 | 6.2542 | 0.0 | 84.19 Neigh | 0.36811 | 0.36811 | 0.36811 | 0.0 | 4.96 Comm | 0.13145 | 0.13145 | 0.13145 | 0.0 | 1.77 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0014565 | 0.0014565 | 0.0014565 | 0.0 | 0.02 Other | | 0.6735 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602913 -456.77543 -456.77543 -129.06837 750.2831 -522.53857 -614.94963 -456.77543 0 1603000 -456.77649 -456.77649 3.482267 9.7097052 -8.8076837 9.5447794 -456.77649 0 1603100 -456.7765 -456.7765 -1.6667802 0.62485439 -2.2036733 -3.4215217 -456.7765 0 1603200 -456.7765 -456.7765 -1.7179416 0.096366829 -0.27335104 -4.9768405 -456.7765 0 1603300 -456.7765 -456.7765 -0.1224103 -0.13119451 -0.10752813 -0.12850826 -456.7765 0 1603400 -456.7765 -456.7765 -1.2296645e-06 4.5281206e-08 -2.8026301e-06 -9.3164467e-07 -456.7765 0 1603476 -456.7765 -456.7765 -3.7977312e-08 -2.3831735e-07 -2.1537708e-07 3.397625e-07 -456.7765 0 Loop time of 5.94841 on 1 procs for 563 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 = -456.775426879 -456.776498501 -456.776498501 Force two-norm initial, final = 0.917126 7.94873e-10 Force max component initial, final = 0.613384 2.77795e-10 Final line search alpha, max atom move = 1 2.77795e-10 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9288 | 4.9288 | 4.9288 | 0.0 | 82.86 Neigh | 0.31523 | 0.31523 | 0.31523 | 0.0 | 5.30 Comm | 0.1723 | 0.1723 | 0.1723 | 0.0 | 2.90 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0011537 | 0.0011537 | 0.0011537 | 0.0 | 0.02 Other | | 0.5308 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603476 -456.83905 -456.83905 -94.136893 927.5612 -625.03394 -584.93795 -456.83905 0 1603500 -456.84004 -456.84004 -93.31587 18.685446 -154.32221 -144.31084 -456.84004 0 1603600 -456.84013 -456.84013 -1.4483682 -10.609267 10.503784 -4.239622 -456.84013 0 1603700 -456.84013 -456.84013 1.1426179 1.6784397 1.4128005 0.33661358 -456.84013 0 1603800 -456.84013 -456.84013 0.074144881 0.10530851 -0.12350804 0.24063417 -456.84013 0 1603900 -456.84013 -456.84013 0.034922228 0.057357532 0.24575509 -0.19834594 -456.84013 0 1604000 -456.84013 -456.84013 7.0247121e-05 -0.00041612532 0.00023431504 0.00039255164 -456.84013 0 1604100 -456.84013 -456.84013 0.00019419622 0.00045718335 0.00013619971 -1.07944e-05 -456.84013 0 1604200 -456.84013 -456.84013 1.4143784e-05 1.4144145e-05 1.4203198e-05 1.408401e-05 -456.84013 0 1604300 -456.84013 -456.84013 7.8800292e-10 -2.4318811e-10 -6.0600027e-09 8.6671996e-09 -456.84013 0 1604304 -456.84013 -456.84013 -1.1620255e-08 -1.2651096e-08 -1.0430369e-08 -1.1779302e-08 -456.84013 0 Loop time of 8.61951 on 1 procs for 828 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 = -456.839053517 -456.840130187 -456.840130187 Force two-norm initial, final = 1.04505 2.12419e-11 Force max component initial, final = 0.758257 1.03376e-11 Final line search alpha, max atom move = 1 1.03376e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3744 | 7.3744 | 7.3744 | 0.0 | 85.55 Neigh | 0.23347 | 0.23347 | 0.23347 | 0.0 | 2.71 Comm | 0.29637 | 0.29637 | 0.29637 | 0.0 | 3.44 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0016692 | 0.0016692 | 0.0016692 | 0.0 | 0.02 Other | | 0.7133 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604304 -456.8901 -456.8901 -129.55133 890.33568 -733.47537 -545.5143 -456.8901 0 1604400 -456.891 -456.891 -12.017768 -3.6260756 -31.576996 -0.85023338 -456.891 0 1604500 -456.89101 -456.89101 -0.18396484 0.37479423 -0.22631642 -0.70037234 -456.89101 0 1604600 -456.89101 -456.89101 0.16448766 0.43437121 -0.11114787 0.17023962 -456.89101 0 1604700 -456.89101 -456.89101 -0.13107093 -0.14624617 -0.075383834 -0.17158278 -456.89101 0 1604800 -456.89101 -456.89101 -0.021900912 -0.019137663 -0.017064892 -0.02950018 -456.89101 0 1604820 -456.89101 -456.89101 -0.00071346446 0.0059891707 0.0031061525 -0.011235717 -456.89101 0 Loop time of 5.56634 on 1 procs for 516 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 = -456.890098316 -456.891009623 -456.891009623 Force two-norm initial, final = 1.05256 2.25835e-05 Force max component initial, final = 0.727786 9.18514e-06 Final line search alpha, max atom move = 1 9.18514e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7925 | 4.7925 | 4.7925 | 0.0 | 86.10 Neigh | 0.46211 | 0.46211 | 0.46211 | 0.0 | 8.30 Comm | 0.093086 | 0.093086 | 0.093086 | 0.0 | 1.67 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.00 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.02 Other | | 0.2174 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604820 -456.91985 -456.91985 38.496541 1040.2311 -736.05909 -188.68234 -456.91985 0 1604900 -456.9203 -456.9203 -9.5904463 -4.233469 -23.043494 -1.494376 -456.9203 0 1605000 -456.92032 -456.92032 -0.16294639 0.60516809 -0.62275328 -0.47125397 -456.92032 0 1605100 -456.92032 -456.92032 1.1337407 1.3005785 1.9166052 0.18403838 -456.92032 0 1605200 -456.92032 -456.92032 -0.76170593 -1.431173 0.12206729 -0.97601204 -456.92032 0 1605300 -456.92032 -456.92032 -0.040966559 -0.055174639 0.047349937 -0.11507498 -456.92032 0 1605400 -456.92032 -456.92032 -0.015249069 -0.040457064 -0.032431488 0.027141345 -456.92032 0 1605500 -456.92032 -456.92032 0.016553649 0.017635968 0.0059865875 0.02603839 -456.92032 0 1605600 -456.92032 -456.92032 6.3345469e-05 -0.0022134064 0.0020543352 0.00034910766 -456.92032 0 1605700 -456.92032 -456.92032 3.6614206e-07 4.6582504e-07 1.2704051e-07 5.0556063e-07 -456.92032 0 1605795 -456.92032 -456.92032 4.5646146e-08 5.9585953e-08 2.5292532e-09 7.482323e-08 -456.92032 0 Loop time of 9.95502 on 1 procs for 975 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 = -456.919850568 -456.92031799 -456.92031799 Force two-norm initial, final = 1.05562 7.97102e-11 Force max component initial, final = 0.850252 6.11622e-11 Final line search alpha, max atom move = 1 6.11622e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6135 | 8.6135 | 8.6135 | 0.0 | 86.52 Neigh | 0.30601 | 0.30601 | 0.30601 | 0.0 | 3.07 Comm | 0.24635 | 0.24635 | 0.24635 | 0.0 | 2.47 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.01833 | 0.01833 | 0.01833 | 0.0 | 0.18 Other | | 0.7705 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605795 -456.91792 -456.91792 67.257244 899.18331 -797.06516 99.653583 -456.91792 0 1605800 -456.91819 -456.91819 -39.645041 -39.740217 7.8987838 -87.09369 -456.91819 0 1605900 -456.91819 -456.91819 -0.0080570382 -1.9608694 0.22828404 1.7084143 -456.91819 0 1606000 -456.9182 -456.9182 -1.2405934 -1.2342451 -1.2341926 -1.2533426 -456.9182 0 1606100 -456.9182 -456.9182 0.28650534 0.36337632 0.16458206 0.33155764 -456.9182 0 1606200 -456.9182 -456.9182 0.031550585 0.021056701 0.019250576 0.054344479 -456.9182 0 1606300 -456.9182 -456.9182 -3.7973245e-05 -0.00088309417 -7.4100883e-05 0.00084327532 -456.9182 0 1606394 -456.9182 -456.9182 -6.003958e-06 -2.9261117e-06 -8.8953899e-06 -6.1903725e-06 -456.9182 0 Loop time of 6.04401 on 1 procs for 599 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 = -456.917922971 -456.918195651 -456.918195651 Force two-norm initial, final = 0.985886 1.37841e-08 Force max component initial, final = 0.734953 7.27353e-09 Final line search alpha, max atom move = 1 7.27353e-09 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4463 | 5.4463 | 5.4463 | 0.0 | 90.11 Neigh | 0.04581 | 0.04581 | 0.04581 | 0.0 | 0.76 Comm | 0.13691 | 0.13691 | 0.13691 | 0.0 | 2.27 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.0020852 | 0.0020852 | 0.0020852 | 0.0 | 0.03 Other | | 0.4127 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606394 -456.87453 -456.87453 54.148785 588.92491 -829.53905 403.06049 -456.87453 0 1606400 -456.875 -456.875 -25.000907 -17.111078 -29.698009 -28.193634 -456.875 0 1606500 -456.87515 -456.87515 -0.25718251 0.25865307 -1.4707314 0.44053083 -456.87515 0 1606600 -456.87515 -456.87515 -0.59800295 -3.6356685 2.3845335 -0.54287389 -456.87515 0 1606700 -456.87515 -456.87515 0.095814579 0.15308335 0.055823266 0.078537118 -456.87515 0 1606709 -456.87515 -456.87515 0.033497289 0.034500186 0.02395781 0.042033871 -456.87515 0 Loop time of 3.3438 on 1 procs for 315 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 = -456.874533937 -456.875154132 -456.875154132 Force two-norm initial, final = 0.902515 6.00657e-05 Force max component initial, final = 0.678054 3.43549e-05 Final line search alpha, max atom move = 1 3.43549e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6106 | 2.6106 | 2.6106 | 0.0 | 78.07 Neigh | 0.2279 | 0.2279 | 0.2279 | 0.0 | 6.82 Comm | 0.11286 | 0.11286 | 0.11286 | 0.0 | 3.38 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.02 Other | | 0.3917 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606709 -456.78491 -456.78491 115.63592 304.28531 -797.14346 839.76591 -456.78491 0 1606800 -456.78681 -456.78681 -13.004049 -10.697199 2.5598548 -30.874803 -456.78681 0 1606900 -456.78682 -456.78682 -3.3549605 -2.843143 -1.6993779 -5.5223605 -456.78682 0 1607000 -456.78682 -456.78682 1.0269131 1.3216632 0.31217866 1.4468975 -456.78682 0 1607100 -456.78682 -456.78682 -0.054847973 0.19566172 -0.39192038 0.031714747 -456.78682 0 1607200 -456.78682 -456.78682 -0.53237647 -0.58126579 -0.080854708 -0.9350089 -456.78682 0 1607300 -456.78682 -456.78682 -0.023132065 0.066416586 -0.011654141 -0.12415864 -456.78682 0 1607400 -456.78682 -456.78682 -0.024088333 -0.0037115598 -0.014137096 -0.054416342 -456.78682 0 1607486 -456.78682 -456.78682 -0.0026703673 -0.0033257561 -0.0027003136 -0.0019850322 -456.78682 0 Loop time of 8.07454 on 1 procs for 777 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 = -456.784914334 -456.78681972 -456.78681972 Force two-norm initial, final = 1.00797 3.93659e-06 Force max component initial, final = 0.686434 2.71837e-06 Final line search alpha, max atom move = 1 2.71837e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9664 | 6.9664 | 6.9664 | 0.0 | 86.28 Neigh | 0.23538 | 0.23538 | 0.23538 | 0.0 | 2.92 Comm | 0.24053 | 0.24053 | 0.24053 | 0.0 | 2.98 Output | 0.021365 | 0.021365 | 0.021365 | 0.0 | 0.26 Modify | 0.0019207 | 0.0019207 | 0.0019207 | 0.0 | 0.02 Other | | 0.6089 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607486 -456.64908 -456.64908 244.96054 139.85848 -711.95323 1306.9764 -456.64908 0 1607500 -456.65255 -456.65255 -40.036451 -47.971947 -33.29704 -38.840366 -456.65255 0 1607600 -456.65326 -456.65326 6.4208018 -3.7005825 -2.3737222 25.33671 -456.65326 0 1607700 -456.65327 -456.65327 -1.8624069 6.5076184 -5.2181853 -6.8766539 -456.65327 0 1607800 -456.65327 -456.65327 0.2124571 2.7499375 -0.11391865 -1.9986475 -456.65327 0 1607900 -456.65327 -456.65327 0.21918964 -0.17229871 0.023387375 0.80648026 -456.65327 0 1608000 -456.65327 -456.65327 0.0032899719 -0.0073048252 0.018126488 -0.00095174662 -456.65327 0 1608100 -456.65327 -456.65327 1.1426706e-05 -6.8400511e-05 -2.6400287e-05 0.00012908092 -456.65327 0 1608200 -456.65327 -456.65327 1.3356401e-08 -9.9025751e-07 -1.0580613e-06 2.088388e-06 -456.65327 0 1608300 -456.65327 -456.65327 1.9491602e-08 1.2080715e-08 2.164329e-08 2.47508e-08 -456.65327 0 1608400 -456.65327 -456.65327 1.0090057e-08 8.2696612e-09 1.4490709e-08 7.5098e-09 -456.65327 0 1608500 -456.65327 -456.65327 -5.7677614e-10 -4.9130372e-09 5.7292488e-09 -2.54654e-09 -456.65327 0 1608510 -456.65327 -456.65327 -4.3816476e-09 -3.088222e-09 -4.9660868e-09 -5.0906339e-09 -456.65327 0 Loop time of 10.57 on 1 procs for 1024 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 = -456.649076148 -456.653272717 -456.653272717 Force two-norm initial, final = 1.27642 6.81724e-12 Force max component initial, final = 1.06841 4.16051e-12 Final line search alpha, max atom move = 1 4.16051e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3604 | 8.3604 | 8.3604 | 0.0 | 79.10 Neigh | 0.39106 | 0.39106 | 0.39106 | 0.0 | 3.70 Comm | 0.39523 | 0.39523 | 0.39523 | 0.0 | 3.74 Output | 0.042244 | 0.042244 | 0.042244 | 0.0 | 0.40 Modify | 0.042805 | 0.042805 | 0.042805 | 0.0 | 0.40 Other | | 1.338 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4772 ave 4772 max 4772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608510 -456.47342 -456.47342 366.16779 -25.728924 -604.85665 1729.089 -456.47342 0 1608600 -456.48079 -456.48079 18.284945 59.875919 -16.22772 11.206635 -456.48079 0 1608700 -456.48085 -456.48085 6.6603663 11.449026 1.6357874 6.8962849 -456.48085 0 1608800 -456.48086 -456.48086 1.1259277 -5.0016349 4.40984 3.9695778 -456.48086 0 1608900 -456.48086 -456.48086 -0.12460492 -0.038263273 1.1429048 -1.4784563 -456.48086 0 1609000 -456.48086 -456.48086 -0.47434287 -0.11958826 -0.67138453 -0.6320558 -456.48086 0 1609100 -456.48086 -456.48086 -0.00078229612 0.007395154 0.00014034607 -0.0098823884 -456.48086 0 1609200 -456.48086 -456.48086 -0.00027140212 -0.00027658357 -0.00035078293 -0.00018683986 -456.48086 0 1609202 -456.48086 -456.48086 -1.3766149e-05 -5.8944108e-05 9.3540611e-05 -7.5894949e-05 -456.48086 0 Loop time of 7.4674 on 1 procs for 692 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 = -456.47341691 -456.480856355 -456.480856355 Force two-norm initial, final = 1.57308 4.06074e-07 Force max component initial, final = 1.41367 7.71523e-08 Final line search alpha, max atom move = 1 7.71523e-08 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9106 | 5.9106 | 5.9106 | 0.0 | 79.15 Neigh | 0.43998 | 0.43998 | 0.43998 | 0.0 | 5.89 Comm | 0.27924 | 0.27924 | 0.27924 | 0.0 | 3.74 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.038085 | 0.038085 | 0.038085 | 0.0 | 0.51 Other | | 0.7992 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 101 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609202 -456.27185 -456.27185 461.27088 -213.11895 -447.52056 2044.4522 -456.27185 0 1609300 -456.28135 -456.28135 -12.196642 -48.225821 -2.6497362 14.28563 -456.28135 0 1609400 -456.28145 -456.28145 1.7060533 2.0101682 -0.94130385 4.0492956 -456.28145 0 1609500 -456.28146 -456.28146 -1.6191331 -2.222296 -1.3466063 -1.288497 -456.28146 0 1609600 -456.28146 -456.28146 -0.31937212 -0.69191949 -0.18101771 -0.085179154 -456.28146 0 1609700 -456.28146 -456.28146 -0.0019031947 -0.0001611891 0.0011168879 -0.0066652828 -456.28146 0 1609784 -456.28146 -456.28146 0.0043972847 0.0072091795 -0.0025573741 0.0085400488 -456.28146 0 Loop time of 6.32351 on 1 procs for 582 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 = -456.271848026 -456.281459062 -456.281459062 Force two-norm initial, final = 1.8103 9.56332e-06 Force max component initial, final = 1.67195 6.98236e-06 Final line search alpha, max atom move = 1 6.98236e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1397 | 5.1397 | 5.1397 | 0.0 | 81.28 Neigh | 0.5086 | 0.5086 | 0.5086 | 0.0 | 8.04 Comm | 0.27981 | 0.27981 | 0.27981 | 0.0 | 4.42 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.017513 | 0.017513 | 0.017513 | 0.0 | 0.28 Other | | 0.3777 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609784 -456.05753 -456.05753 558.47227 -278.73711 -356.93649 2311.0904 -456.05753 0 1609800 -456.0674 -456.0674 -123.44798 9.1798403 -151.01648 -228.5073 -456.0674 0 1609900 -456.06905 -456.06905 4.188937 8.4132489 -4.6048715 8.7584335 -456.06905 0 1610000 -456.06906 -456.06906 1.0356759 2.7663671 -3.6737415 4.0144022 -456.06906 0 1610100 -456.06906 -456.06906 -1.0165724 -0.064231318 -2.3259742 -0.65951176 -456.06906 0 1610200 -456.06906 -456.06906 -0.15757903 -0.36475833 0.61366791 -0.72164665 -456.06906 0 1610300 -456.06906 -456.06906 -0.024432095 0.006124086 -0.072445918 -0.0069744538 -456.06906 0 1610400 -456.06906 -456.06906 -0.0018578176 -0.0014557424 -0.010671088 0.0065533776 -456.06906 0 1610500 -456.06906 -456.06906 -0.00010108434 -5.2494713e-05 -0.00014624336 -0.00010451494 -456.06906 0 1610600 -456.06906 -456.06906 2.132456e-07 2.1969756e-07 1.714425e-07 2.4859676e-07 -456.06906 0 1610700 -456.06906 -456.06906 1.4817101e-08 -4.6215508e-08 7.6586182e-08 1.408063e-08 -456.06906 0 1610741 -456.06906 -456.06906 -8.8826427e-10 -6.6849985e-09 -1.3104525e-08 1.7124731e-08 -456.06906 0 Loop time of 9.99283 on 1 procs for 957 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.057525358 -456.069060439 -456.069060439 Force two-norm initial, final = 2.02247 2.11911e-11 Force max component initial, final = 1.89064 1.40067e-11 Final line search alpha, max atom move = 1 1.40067e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2803 | 8.2803 | 8.2803 | 0.0 | 82.86 Neigh | 0.51341 | 0.51341 | 0.51341 | 0.0 | 5.14 Comm | 0.3347 | 0.3347 | 0.3347 | 0.0 | 3.35 Output | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.00 Modify | 0.0019076 | 0.0019076 | 0.0019076 | 0.0 | 0.02 Other | | 0.8621 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610741 -455.84206 -455.84206 600.8775 -431.65424 -222.54137 2456.8281 -455.84206 0 1610800 -455.85372 -455.85372 -5.8459931 -9.778005 -13.073592 5.3136172 -455.85372 0 1610900 -455.85398 -455.85398 -2.9815377 -7.0154462 -2.6044733 0.67530654 -455.85398 0 1611000 -455.85399 -455.85399 -4.5162509 -4.4364289 -3.9340844 -5.1782393 -455.85399 0 1611100 -455.85399 -455.85399 -1.078444 -0.85033361 -0.77517144 -1.609827 -455.85399 0 1611200 -455.85399 -455.85399 -0.044850158 -0.072902732 -0.043789307 -0.017858434 -455.85399 0 1611230 -455.85399 -455.85399 0.0037788603 0.0057392569 0.0033218764 0.0022754478 -455.85399 0 Loop time of 5.34696 on 1 procs for 489 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 = -455.842059317 -455.853989091 -455.853989091 Force two-norm initial, final = 2.14476 6.77014e-06 Force max component initial, final = 2.01063 4.69971e-06 Final line search alpha, max atom move = 1 4.69971e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4808 | 4.4808 | 4.4808 | 0.0 | 83.80 Neigh | 0.44649 | 0.44649 | 0.44649 | 0.0 | 8.35 Comm | 0.07239 | 0.07239 | 0.07239 | 0.0 | 1.35 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.02 Other | | 0.3462 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611230 -455.63432 -455.63432 527.30416 -555.96549 -152.48243 2290.3604 -455.63432 0 1611300 -455.64473 -455.64473 -30.618505 -13.536177 -88.349489 10.030153 -455.64473 0 1611400 -455.64498 -455.64498 -3.4695123 -0.06670361 -5.6935754 -4.6482578 -455.64498 0 1611500 -455.64499 -455.64499 0.4614517 4.1808585 -0.74875318 -2.0477502 -455.64499 0 1611600 -455.64499 -455.64499 -0.0037521367 -0.054249065 0.043582572 -0.00058991702 -455.64499 0 1611700 -455.64499 -455.64499 -0.00078874715 0.042759872 -0.052734038 0.007607925 -455.64499 0 1611800 -455.64499 -455.64499 0.0032894192 0.01809641 -0.013603462 0.0053753098 -455.64499 0 1611900 -455.64499 -455.64499 0.019681426 0.012316707 0.011299883 0.035427688 -455.64499 0 Loop time of 7.20641 on 1 procs for 670 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 = -455.634320978 -455.644985537 -455.644985537 Force two-norm initial, final = 2.02785 3.45991e-05 Force max component initial, final = 1.87512 2.9e-05 Final line search alpha, max atom move = 1 2.9e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6179 | 5.6179 | 5.6179 | 0.0 | 77.96 Neigh | 0.51782 | 0.51782 | 0.51782 | 0.0 | 7.19 Comm | 0.40175 | 0.40175 | 0.40175 | 0.0 | 5.57 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.0013692 | 0.0013692 | 0.0013692 | 0.0 | 0.02 Other | | 0.6673 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611900 -455.44094 -455.44094 529.84249 -516.07884 -137.80866 2243.415 -455.44094 0 1612000 -455.45083 -455.45083 5.8048371 -21.593526 -5.0413524 44.04939 -455.45083 0 1612100 -455.45089 -455.45089 -13.156221 -3.7992693 -13.169624 -22.499769 -455.45089 0 1612200 -455.4509 -455.4509 1.6844151 7.4060936 -4.4391408 2.0862925 -455.4509 0 1612300 -455.4509 -455.4509 -0.67873659 -1.1359004 -1.3777069 0.47739756 -455.4509 0 1612400 -455.4509 -455.4509 -0.38351799 -0.40202317 -0.31429529 -0.4342355 -455.4509 0 1612471 -455.4509 -455.4509 0.015985464 0.0076761943 0.0080759302 0.032204267 -455.4509 0 Loop time of 6.3131 on 1 procs for 571 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 = -455.440942646 -455.450899871 -455.450899871 Force two-norm initial, final = 1.97447 4.08884e-05 Force max component initial, final = 1.83733 2.63718e-05 Final line search alpha, max atom move = 1 2.63718e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8743 | 4.8743 | 4.8743 | 0.0 | 77.21 Neigh | 0.64292 | 0.64292 | 0.64292 | 0.0 | 10.18 Comm | 0.25529 | 0.25529 | 0.25529 | 0.0 | 4.04 Output | 0.02066 | 0.02066 | 0.02066 | 0.0 | 0.33 Modify | 0.022862 | 0.022862 | 0.022862 | 0.0 | 0.36 Other | | 0.497 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 119 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612471 -455.27188 -455.27188 478.16667 -384.4077 -152.94431 1971.852 -455.27188 0 1612500 -455.27929 -455.27929 17.977439 -31.603013 91.705988 -6.1706578 -455.27929 0 1612600 -455.28012 -455.28012 8.299794 49.185434 -17.811725 -6.4743271 -455.28012 0 1612700 -455.28016 -455.28016 1.6416392 -1.7688226 -7.4482862 14.142027 -455.28016 0 1612800 -455.28016 -455.28016 0.74346306 4.5483709 -5.2222144 2.9042326 -455.28016 0 1612900 -455.28016 -455.28016 -0.16612707 -0.25100698 -0.82465201 0.57727779 -455.28016 0 1613000 -455.28016 -455.28016 -0.95504788 -1.5247135 -1.2177684 -0.12266178 -455.28016 0 1613100 -455.28016 -455.28016 0.016804576 0.09792012 0.023068162 -0.070574555 -455.28016 0 1613110 -455.28016 -455.28016 -0.010788257 0.058694128 -0.014710318 -0.076348579 -455.28016 0 Loop time of 7.14893 on 1 procs for 639 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 = -455.271878308 -455.280160729 -455.280160729 Force two-norm initial, final = 1.72935 8.10355e-05 Force max component initial, final = 1.61566 6.25523e-05 Final line search alpha, max atom move = 1 6.25523e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7366 | 5.7366 | 5.7366 | 0.0 | 80.24 Neigh | 0.73829 | 0.73829 | 0.73829 | 0.0 | 10.33 Comm | 0.08405 | 0.08405 | 0.08405 | 0.0 | 1.18 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.0013497 | 0.0013497 | 0.0013497 | 0.0 | 0.02 Other | | 0.5884 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 142 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613110 -455.12947 -455.12947 387.20899 -571.69025 -120.29087 1853.6081 -455.12947 0 1613200 -455.13557 -455.13557 48.971471 45.345934 -3.2814752 104.84995 -455.13557 0 1613300 -455.13564 -455.13564 3.4902155 0.84357056 10.039947 -0.41287143 -455.13564 0 1613400 -455.13564 -455.13564 -0.32483555 -0.43886377 -0.6724556 0.13681272 -455.13564 0 1613500 -455.13564 -455.13564 -0.19167425 -0.14888493 -0.20961015 -0.21652766 -455.13564 0 1613600 -455.13564 -455.13564 -0.056346888 -0.052596321 -0.056457145 -0.059987198 -455.13564 0 1613700 -455.13564 -455.13564 -0.069060592 -0.036590791 -0.095747596 -0.07484339 -455.13564 0 1613800 -455.13564 -455.13564 -0.00062077358 0.0015680093 -0.0015740465 -0.0018562835 -455.13564 0 1613808 -455.13564 -455.13564 -0.0067858804 -0.0035218507 -0.011135865 -0.005699926 -455.13564 0 Loop time of 7.44885 on 1 procs for 698 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 = -455.129466184 -455.135644168 -455.135644168 Force two-norm initial, final = 1.65311 1.08005e-05 Force max component initial, final = 1.51945 9.13119e-06 Final line search alpha, max atom move = 1 9.13119e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9967 | 5.9967 | 5.9967 | 0.0 | 80.51 Neigh | 0.48102 | 0.48102 | 0.48102 | 0.0 | 6.46 Comm | 0.33115 | 0.33115 | 0.33115 | 0.0 | 4.45 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.002429 | 0.002429 | 0.002429 | 0.0 | 0.03 Other | | 0.6373 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613808 -455.0143 -455.0143 262.56987 -481.66783 -96.99243 1366.3699 -455.0143 0 1613900 -455.01789 -455.01789 -12.060772 -29.134442 -4.4020491 -2.6458249 -455.01789 0 1614000 -455.01792 -455.01792 -0.3125887 4.985579 -3.9824494 -1.9408958 -455.01792 0 1614100 -455.01792 -455.01792 0.54039975 0.10194276 0.68075249 0.83850401 -455.01792 0 1614200 -455.01792 -455.01792 1.5356428 1.2896359 1.1080496 2.2092429 -455.01792 0 1614300 -455.01792 -455.01792 0.03152634 0.026435375 0.03130875 0.036834894 -455.01792 0 1614377 -455.01792 -455.01792 -0.0039504694 -0.00084646928 -0.0065104684 -0.0044944705 -455.01792 0 Loop time of 6.04675 on 1 procs for 569 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 = -455.014304246 -455.017924078 -455.017924078 Force two-norm initial, final = 1.24182 7.8308e-06 Force max component initial, final = 1.12047 5.33965e-06 Final line search alpha, max atom move = 1 5.33965e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6588 | 4.6588 | 4.6588 | 0.0 | 77.05 Neigh | 0.42741 | 0.42741 | 0.42741 | 0.0 | 7.07 Comm | 0.23405 | 0.23405 | 0.23405 | 0.0 | 3.87 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.021596 | 0.021596 | 0.021596 | 0.0 | 0.36 Other | | 0.7047 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614377 -454.92506 -454.92506 202.4875 -376.96608 -70.363536 1054.7921 -454.92506 0 1614400 -454.92702 -454.92702 -4.4432753 30.276935 -34.76939 -8.8373707 -454.92702 0 1614500 -454.9272 -454.9272 0.38271827 0.86493299 -2.7265632 3.009785 -454.9272 0 1614600 -454.92721 -454.92721 -3.7284633 -4.9540788 -5.9770887 -0.25422228 -454.92721 0 1614700 -454.92721 -454.92721 -0.0732488 0.41149867 -0.20580238 -0.42544269 -454.92721 0 1614753 -454.92721 -454.92721 -0.0027433044 -0.0041326232 -0.0015144704 -0.0025828197 -454.92721 0 Loop time of 4.05745 on 1 procs for 376 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 = -454.925055242 -454.927206064 -454.927206064 Force two-norm initial, final = 0.959581 1.30823e-05 Force max component initial, final = 0.865142 3.39046e-06 Final line search alpha, max atom move = 1 3.39046e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3981 | 3.3981 | 3.3981 | 0.0 | 83.75 Neigh | 0.22183 | 0.22183 | 0.22183 | 0.0 | 5.47 Comm | 0.078816 | 0.078816 | 0.078816 | 0.0 | 1.94 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.02 Other | | 0.3578 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614753 -454.86386 -454.86386 138.9205 -259.36918 -48.139852 724.27052 -454.86386 0 1614800 -454.86485 -454.86485 -80.812673 -54.631792 -96.764084 -91.042142 -454.86485 0 1614900 -454.86488 -454.86488 1.1459684 1.6443034 -0.68348057 2.4770823 -454.86488 0 1615000 -454.86488 -454.86488 0.53824923 0.24588921 0.71208748 0.656771 -454.86488 0 1615100 -454.86488 -454.86488 0.080794918 0.052252613 0.18501514 0.0051170035 -454.86488 0 1615200 -454.86488 -454.86488 7.0000353e-05 0.00099580919 -0.00053697374 -0.00024883439 -454.86488 0 1615229 -454.86488 -454.86488 -0.00010528468 -0.00010506767 -6.689018e-05 -0.00014389619 -454.86488 0 Loop time of 5.03872 on 1 procs for 476 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 = -454.86386199 -454.864883203 -454.864883203 Force two-norm initial, final = 0.659111 3.28433e-07 Force max component initial, final = 0.594143 1.18038e-07 Final line search alpha, max atom move = 1 1.18038e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1655 | 4.1655 | 4.1655 | 0.0 | 82.67 Neigh | 0.3226 | 0.3226 | 0.3226 | 0.0 | 6.40 Comm | 0.10759 | 0.10759 | 0.10759 | 0.0 | 2.14 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.02 Other | | 0.4418 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24959 ave 24959 max 24959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24959 Ave neighs/atom = 215.164 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615229 -454.83148 -454.83148 73.547178 -134.17094 -28.85369 383.66617 -454.83148 0 1615300 -454.83178 -454.83178 -11.899836 -25.863168 -5.6138726 -4.2224676 -454.83178 0 1615400 -454.83178 -454.83178 2.3617036 -2.5317676 5.3841782 4.2327001 -454.83178 0 1615500 -454.83178 -454.83178 -0.11800567 -0.76391042 0.29440437 0.11548904 -454.83178 0 1615600 -454.83178 -454.83178 0.013135723 0.065468228 -0.038710762 0.012649704 -454.83178 0 1615602 -454.83178 -454.83178 0.012467176 0.0014507187 0.023446104 0.012504706 -454.83178 0 Loop time of 3.7828 on 1 procs for 373 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 = -454.831483555 -454.831782856 -454.831782856 Force two-norm initial, final = 0.349033 3.04926e-05 Force max component initial, final = 0.314769 1.92367e-05 Final line search alpha, max atom move = 1 1.92367e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2925 | 3.2925 | 3.2925 | 0.0 | 87.04 Neigh | 0.075281 | 0.075281 | 0.075281 | 0.0 | 1.99 Comm | 0.1025 | 0.1025 | 0.1025 | 0.0 | 2.71 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.02 Other | | 0.3117 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24950 ave 24950 max 24950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24950 Ave neighs/atom = 215.086 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615602 -454.82828 -454.82828 7.7454335 -6.0036829 -11.136351 40.376335 -454.82828 0 1615700 -454.8283 -454.8283 3.8735827 8.5973023 -0.12298745 3.1464332 -454.8283 0 1615800 -454.8283 -454.8283 -0.64833263 -0.57528979 -0.3080509 -1.0616572 -454.8283 0 1615900 -454.8283 -454.8283 -0.24942247 -0.83865727 -0.36652146 0.45691132 -454.8283 0 1615949 -454.8283 -454.8283 0.064528471 0.12521268 0.0020492375 0.066323497 -454.8283 0 Loop time of 3.46591 on 1 procs for 347 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 = -454.828278303 -454.828298487 -454.828298487 Force two-norm initial, final = 0.0434149 0.000130218 Force max component initial, final = 0.0331277 0.000102734 Final line search alpha, max atom move = 1 0.000102734 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9985 | 2.9985 | 2.9985 | 0.0 | 86.51 Neigh | 0.03027 | 0.03027 | 0.03027 | 0.0 | 0.87 Comm | 0.15343 | 0.15343 | 0.15343 | 0.0 | 4.43 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.00 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.02 Other | | 0.2829 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24958 ave 24958 max 24958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24958 Ave neighs/atom = 215.155 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615949 -454.85427 -454.85427 -57.26932 121.09185 6.2038518 -299.10366 -454.85427 0 1616000 -454.85445 -454.85445 6.3822175 -14.208809 18.688258 14.667203 -454.85445 0 1616100 -454.85446 -454.85446 1.6712574 -1.5463135 1.7727369 4.7873486 -454.85446 0 1616200 -454.85446 -454.85446 0.11789955 0.39839592 0.49751904 -0.54221632 -454.85446 0 1616300 -454.85446 -454.85446 -0.096997179 -0.051170379 -0.15419125 -0.085629905 -454.85446 0 1616400 -454.85446 -454.85446 -0.00086177744 0.0014548434 0.00069904489 -0.0047392206 -454.85446 0 1616492 -454.85446 -454.85446 0.00020503187 0.00027338741 0.00028722593 5.4482271e-05 -454.85446 0 Loop time of 5.61095 on 1 procs for 543 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 = -454.854265958 -454.854457696 -454.854457696 Force two-norm initial, final = 0.276443 3.90872e-07 Force max component initial, final = 0.245408 2.35655e-07 Final line search alpha, max atom move = 1 2.35655e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7032 | 4.7032 | 4.7032 | 0.0 | 83.82 Neigh | 0.31772 | 0.31772 | 0.31772 | 0.0 | 5.66 Comm | 0.10788 | 0.10788 | 0.10788 | 0.0 | 1.92 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.02 Other | | 0.4808 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616492 -454.90913 -454.90913 -120.53062 242.78086 24.458877 -628.83159 -454.90913 0 1616500 -454.90969 -454.90969 5.1947114 48.354929 65.65514 -98.425935 -454.90969 0 1616600 -454.90992 -454.90992 -0.1319542 1.0649547 14.808826 -16.269643 -454.90992 0 1616700 -454.90993 -454.90993 0.77578856 -0.11117454 1.8293634 0.60917684 -454.90993 0 1616800 -454.90993 -454.90993 0.64121767 -0.16719347 -0.040530872 2.1313773 -454.90993 0 1616900 -454.90993 -454.90993 -0.87245992 -0.27081921 -1.5839236 -0.76263693 -454.90993 0 1617000 -454.90993 -454.90993 0.0084105261 -0.0018807756 0.0076034572 0.019508897 -454.90993 0 1617100 -454.90993 -454.90993 0.00036444844 0.00012558702 0.00064038666 0.00032737165 -454.90993 0 1617148 -454.90993 -454.90993 -0.00092551413 -0.00036451421 -0.00066210065 -0.0017499275 -454.90993 0 Loop time of 6.89701 on 1 procs for 656 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 = -454.909130062 -454.909928716 -454.909928716 Force two-norm initial, final = 0.576402 1.58035e-06 Force max component initial, final = 0.515918 1.43576e-06 Final line search alpha, max atom move = 1 1.43576e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6996 | 5.6996 | 5.6996 | 0.0 | 82.64 Neigh | 0.42109 | 0.42109 | 0.42109 | 0.0 | 6.11 Comm | 0.33307 | 0.33307 | 0.33307 | 0.0 | 4.83 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.021776 | 0.021776 | 0.021776 | 0.0 | 0.32 Other | | 0.4212 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617148 -454.99216 -454.99216 -180.68927 355.42935 44.861332 -942.35848 -454.99216 0 1617200 -454.99389 -454.99389 28.06341 15.430108 29.405958 39.354163 -454.99389 0 1617300 -454.99396 -454.99396 -0.34035918 -2.4461978 -5.7537925 7.1789127 -454.99396 0 1617400 -454.99397 -454.99397 -2.4810045 0.47387857 -4.1788632 -3.7380287 -454.99397 0 1617500 -454.99397 -454.99397 -0.46989074 0.01243968 -1.1948244 -0.22728746 -454.99397 0 1617600 -454.99397 -454.99397 -0.55679985 -0.8453208 -0.7828055 -0.042273258 -454.99397 0 1617700 -454.99397 -454.99397 0.034845956 0.027361186 0.045177003 0.031999679 -454.99397 0 1617800 -454.99397 -454.99397 0.0016219791 0.02326917 0.0017487255 -0.020151958 -454.99397 0 1617900 -454.99397 -454.99397 1.5548115e-06 -1.4430492e-05 0.0001721685 -0.00015307357 -454.99397 0 1617928 -454.99397 -454.99397 7.759403e-07 1.2732913e-05 5.5875407e-06 -1.5992632e-05 -454.99397 0 Loop time of 8.07941 on 1 procs for 780 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 = -454.992164727 -454.993965672 -454.993965672 Force two-norm initial, final = 0.861435 1.74606e-08 Force max component initial, final = 0.773071 1.31204e-08 Final line search alpha, max atom move = 1 1.31204e-08 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8387 | 6.8387 | 6.8387 | 0.0 | 84.64 Neigh | 0.29548 | 0.29548 | 0.29548 | 0.0 | 3.66 Comm | 0.24287 | 0.24287 | 0.24287 | 0.0 | 3.01 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0015454 | 0.0015454 | 0.0015454 | 0.0 | 0.02 Other | | 0.7005 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617928 -455.10306 -455.10306 -365.50939 349.30124 62.42819 -1508.2576 -455.10306 0 1618000 -455.10703 -455.10703 -45.063288 -120.59242 26.042676 -40.640125 -455.10703 0 1618100 -455.10721 -455.10721 -2.7396002 -13.920313 18.808088 -13.106576 -455.10721 0 1618200 -455.10723 -455.10723 1.9946776 5.661782 -5.0761248 5.3983755 -455.10723 0 1618300 -455.10723 -455.10723 0.26424159 2.556972 0.011886008 -1.7761332 -455.10723 0 1618400 -455.10723 -455.10723 0.112246 0.044821826 0.13689814 0.15501804 -455.10723 0 1618475 -455.10723 -455.10723 0.00024441285 0.0027357394 -0.0002767181 -0.0017257827 -455.10723 0 Loop time of 6.18122 on 1 procs for 547 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 = -455.103058032 -455.107233843 -455.107233843 Force two-norm initial, final = 1.31353 5.28957e-06 Force max component initial, final = 1.23713 2.24304e-06 Final line search alpha, max atom move = 1 2.24304e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6256 | 4.6256 | 4.6256 | 0.0 | 74.83 Neigh | 0.71011 | 0.71011 | 0.71011 | 0.0 | 11.49 Comm | 0.32231 | 0.32231 | 0.32231 | 0.0 | 5.21 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.02 Other | | 0.5219 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24973 ave 24973 max 24973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24973 Ave neighs/atom = 215.284 Neighbor list builds = 143 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618475 -455.24497 -455.24497 -429.75982 422.60428 90.471385 -1802.3551 -455.24497 0 1618500 -455.24995 -455.24995 55.213772 93.838811 63.18792 8.6145846 -455.24995 0 1618600 -455.25081 -455.25081 13.754075 -10.952828 19.48198 32.733072 -455.25081 0 1618700 -455.25084 -455.25084 1.3031148 1.0118996 0.073313152 2.8241317 -455.25084 0 1618800 -455.25085 -455.25085 0.63410021 0.67512914 0.23883927 0.98833222 -455.25085 0 1618900 -455.25085 -455.25085 -0.09050184 -0.069134372 -0.25562416 0.053253014 -455.25085 0 1619000 -455.25085 -455.25085 -0.053164144 -0.044708159 -0.091503784 -0.02328049 -455.25085 0 1619100 -455.25085 -455.25085 -0.061270985 -0.10921949 -0.10711285 0.032519384 -455.25085 0 1619155 -455.25085 -455.25085 0.017600558 0.039532116 0.014860053 -0.0015904944 -455.25085 0 Loop time of 7.23281 on 1 procs for 680 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 = -455.244970461 -455.250846888 -455.250846888 Force two-norm initial, final = 1.57252 3.86094e-05 Force max component initial, final = 1.47787 3.23993e-05 Final line search alpha, max atom move = 1 3.23993e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8019 | 5.8019 | 5.8019 | 0.0 | 80.22 Neigh | 0.45518 | 0.45518 | 0.45518 | 0.0 | 6.29 Comm | 0.18766 | 0.18766 | 0.18766 | 0.0 | 2.59 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0013816 | 0.0013816 | 0.0013816 | 0.0 | 0.02 Other | | 0.7864 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 92 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619155 -455.41494 -455.41494 -424.78654 414.37122 124.17055 -1812.9014 -455.41494 0 1619200 -455.42121 -455.42121 -45.993976 48.255986 -57.102052 -129.13586 -455.42121 0 1619300 -455.42178 -455.42178 22.13507 2.8296444 44.003238 19.572329 -455.42178 0 1619400 -455.4218 -455.4218 -0.84079573 3.4769828 -5.609348 -0.39002193 -455.4218 0 1619500 -455.4218 -455.4218 -0.58433885 -1.2811541 -0.74508002 0.27321751 -455.4218 0 1619600 -455.4218 -455.4218 -0.021308305 -0.014313802 -0.15449984 0.10488872 -455.4218 0 1619700 -455.4218 -455.4218 -0.066864373 -0.20625377 -0.13523855 0.14089921 -455.4218 0 1619800 -455.4218 -455.4218 -0.039615621 -0.10193373 0.061257327 -0.07817046 -455.4218 0 1619900 -455.4218 -455.4218 0.033132816 0.045928798 0.0241036 0.02936605 -455.4218 0 1619956 -455.4218 -455.4218 1.7932345e-05 -7.2683646e-06 -1.3760801e-06 6.2441479e-05 -455.4218 0 Loop time of 8.5384 on 1 procs for 801 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 = -455.414944133 -455.421802638 -455.421802638 Force two-norm initial, final = 1.59601 6.01846e-08 Force max component initial, final = 1.48596 5.11843e-08 Final line search alpha, max atom move = 1 5.11843e-08 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8039 | 6.8039 | 6.8039 | 0.0 | 79.69 Neigh | 0.57113 | 0.57113 | 0.57113 | 0.0 | 6.69 Comm | 0.26851 | 0.26851 | 0.26851 | 0.0 | 3.14 Output | 0.01668 | 0.01668 | 0.01668 | 0.0 | 0.20 Modify | 0.0016377 | 0.0016377 | 0.0016377 | 0.0 | 0.02 Other | | 0.8766 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 116 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619956 -455.60717 -455.60717 -438.7212 498.47202 169.81189 -1984.4475 -455.60717 0 1620000 -455.61504 -455.61504 144.12063 217.88903 15.469832 199.00303 -455.61504 0 1620100 -455.61556 -455.61556 -30.179989 -22.841734 -41.728769 -25.969463 -455.61556 0 1620200 -455.61558 -455.61558 0.082512158 2.3431651 -2.9964523 0.90082366 -455.61558 0 1620300 -455.61558 -455.61558 -1.0651773 -1.4410866 -0.47068554 -1.2837598 -455.61558 0 1620400 -455.61558 -455.61558 -0.073606407 -0.01886646 -0.08272605 -0.11922671 -455.61558 0 1620401 -455.61558 -455.61558 0.096490549 0.078015442 0.13265272 0.07880349 -455.61558 0 Loop time of 4.85547 on 1 procs for 445 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 = -455.607169714 -455.615576265 -455.615576265 Force two-norm initial, final = 1.75811 0.000186535 Force max component initial, final = 1.62602 0.000108662 Final line search alpha, max atom move = 1 0.000108662 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9462 | 3.9462 | 3.9462 | 0.0 | 81.27 Neigh | 0.44279 | 0.44279 | 0.44279 | 0.0 | 9.12 Comm | 0.12338 | 0.12338 | 0.12338 | 0.0 | 2.54 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.02 Other | | 0.3419 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620401 -455.81487 -455.81487 -464.7107 533.36667 171.2342 -2098.733 -455.81487 0 1620500 -455.8245 -455.8245 -11.102199 -10.414932 -22.340518 -0.55114474 -455.8245 0 1620600 -455.82458 -455.82458 0.37143286 0.47391628 0.73070643 -0.090324142 -455.82458 0 1620700 -455.82458 -455.82458 0.15303498 0.43374276 0.035623127 -0.010260956 -455.82458 0 1620800 -455.82458 -455.82458 -0.18337177 -0.087951918 -0.28219478 -0.1799686 -455.82458 0 1620900 -455.82458 -455.82458 0.039950979 0.073798174 0.031465195 0.014589566 -455.82458 0 1620959 -455.82458 -455.82458 -0.010395668 0.031839048 0.043534887 -0.10656094 -455.82458 0 Loop time of 6.12804 on 1 procs for 558 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 = -455.814866424 -455.824578735 -455.824578735 Force two-norm initial, final = 1.86128 0.000101898 Force max component initial, final = 1.71909 8.72982e-05 Final line search alpha, max atom move = 1 8.72982e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8495 | 4.8495 | 4.8495 | 0.0 | 79.14 Neigh | 0.56796 | 0.56796 | 0.56796 | 0.0 | 9.27 Comm | 0.13505 | 0.13505 | 0.13505 | 0.0 | 2.20 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.02 Other | | 0.5742 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 113 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620959 -456.03122 -456.03122 -444.56958 508.5248 283.84999 -2126.0835 -456.03122 0 1621000 -456.04115 -456.04115 -33.730601 -23.5394 -57.179967 -20.472438 -456.04115 0 1621100 -456.0415 -456.0415 2.1608125 4.1690836 5.3274356 -3.0140819 -456.0415 0 1621200 -456.04151 -456.04151 -0.67738217 -1.399652 0.19406781 -0.82656233 -456.04151 0 1621300 -456.04151 -456.04151 -1.2104688 -1.6149137 -1.4527474 -0.56374538 -456.04151 0 1621400 -456.04151 -456.04151 -1.9418256 -2.6796778 -3.6587899 0.51299097 -456.04151 0 1621447 -456.04151 -456.04151 0.084157717 0.11854426 0.14288896 -0.0089600743 -456.04151 0 Loop time of 5.20557 on 1 procs for 488 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 = -456.031222504 -456.041506056 -456.041506056 Force two-norm initial, final = 1.88991 0.000171674 Force max component initial, final = 1.74087 0.000116964 Final line search alpha, max atom move = 1 0.000116964 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1698 | 4.1698 | 4.1698 | 0.0 | 80.10 Neigh | 0.38927 | 0.38927 | 0.38927 | 0.0 | 7.48 Comm | 0.2235 | 0.2235 | 0.2235 | 0.0 | 4.29 Output | 0.020631 | 0.020631 | 0.020631 | 0.0 | 0.40 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.02 Other | | 0.4014 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25027 ave 25027 max 25027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25027 Ave neighs/atom = 215.75 Neighbor list builds = 71 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621447 -456.24579 -456.24579 -433.64748 409.09891 360.22609 -2070.2674 -456.24579 0 1621500 -456.25526 -456.25526 -122.60943 -141.84608 -78.909879 -147.07233 -456.25526 0 1621600 -456.25583 -456.25583 38.544105 44.986807 -15.065766 85.711274 -456.25583 0 1621700 -456.25586 -456.25586 -1.67439 -2.3357674 -0.24579789 -2.4416047 -456.25586 0 1621800 -456.25586 -456.25586 1.6155681 -2.858834 11.026715 -3.3211769 -456.25586 0 1621900 -456.25586 -456.25586 -1.0687217 -0.80760639 -0.45197351 -1.9465852 -456.25586 0 1622000 -456.25586 -456.25586 -0.022025062 0.023554725 -0.02211432 -0.067515591 -456.25586 0 1622100 -456.25586 -456.25586 -0.10948795 -0.039196849 -0.30883826 0.01957125 -456.25586 0 1622200 -456.25586 -456.25586 0.0010275207 0.019563181 -0.019499331 0.0030187118 -456.25586 0 1622300 -456.25586 -456.25586 -9.5359805e-08 1.6600465e-06 -1.591001e-06 -3.5512486e-07 -456.25586 0 1622400 -456.25586 -456.25586 -6.3378341e-08 -3.8193226e-08 -8.4220477e-08 -6.7721321e-08 -456.25586 0 1622437 -456.25586 -456.25586 3.9761744e-08 4.2020545e-08 1.4112462e-08 6.3152225e-08 -456.25586 0 Loop time of 10.9429 on 1 procs for 990 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 = -456.245787596 -456.255862875 -456.255862875 Force two-norm initial, final = 1.83739 6.55863e-11 Force max component initial, final = 1.69463 5.17058e-11 Final line search alpha, max atom move = 1 5.17058e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.509 | 8.509 | 8.509 | 0.0 | 77.76 Neigh | 1.2118 | 1.2118 | 1.2118 | 0.0 | 11.07 Comm | 0.37211 | 0.37211 | 0.37211 | 0.0 | 3.40 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.0019963 | 0.0019963 | 0.0019963 | 0.0 | 0.02 Other | | 0.8476 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 Neighbor list builds = 220 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622437 -456.44808 -456.44808 -466.3578 211.21217 325.67775 -1935.9633 -456.44808 0 1622500 -456.45664 -456.45664 95.248352 -6.2473636 17.357957 274.63446 -456.45664 0 1622600 -456.45713 -456.45713 -1.020731 -1.9818011 -0.3570022 -0.72338954 -456.45713 0 1622700 -456.45716 -456.45716 -0.027786748 -0.033769876 -0.072724488 0.023134119 -456.45716 0 1622800 -456.45716 -456.45716 0.010622729 0.032507337 0.05144876 -0.052087911 -456.45716 0 1622900 -456.45716 -456.45716 4.8497898e-06 3.1217589e-05 -3.9844399e-05 2.317618e-05 -456.45716 0 1623000 -456.45716 -456.45716 2.6927161e-07 -1.0193313e-06 -2.1577031e-06 3.9848493e-06 -456.45716 0 1623100 -456.45716 -456.45716 -2.1109658e-08 -2.4287012e-08 -3.8027629e-08 -1.0143314e-09 -456.45716 0 1623169 -456.45716 -456.45716 -2.8596738e-08 -3.8094055e-09 -1.6808729e-08 -6.5172081e-08 -456.45716 0 Loop time of 8.15168 on 1 procs for 732 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 = -456.448079469 -456.45715559 -456.45715559 Force two-norm initial, final = 1.69839 5.54755e-11 Force max component initial, final = 1.58422 5.33419e-11 Final line search alpha, max atom move = 1 5.33419e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2863 | 6.2863 | 6.2863 | 0.0 | 77.12 Neigh | 0.87412 | 0.87412 | 0.87412 | 0.0 | 10.72 Comm | 0.23347 | 0.23347 | 0.23347 | 0.0 | 2.86 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0017464 | 0.0017464 | 0.0017464 | 0.0 | 0.02 Other | | 0.7557 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4786 ave 4786 max 4786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 175 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623169 -456.62662 -456.62662 -351.18945 75.122346 533.06239 -1661.7531 -456.62662 0 1623200 -456.63293 -456.63293 -17.347419 -3.8748932 -0.70017413 -47.467189 -456.63293 0 1623300 -456.63352 -456.63352 5.1126367 6.0896118 2.8842423 6.364056 -456.63352 0 1623400 -456.63353 -456.63353 -2.5578729 -1.4347595 -1.8856465 -4.3532129 -456.63353 0 1623500 -456.63353 -456.63353 1.8090921 1.3775917 3.191528 0.85815649 -456.63353 0 1623600 -456.63353 -456.63353 -0.17456876 -0.10939898 -0.055051144 -0.35925617 -456.63353 0 1623660 -456.63353 -456.63353 -0.0061907206 -0.001684353 0.0019155755 -0.018803384 -456.63353 0 Loop time of 5.24447 on 1 procs for 491 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 = -456.626619945 -456.633525896 -456.633525896 Force two-norm initial, final = 1.49978 1.57714e-05 Force max component initial, final = 1.35941 1.53859e-05 Final line search alpha, max atom move = 1 1.53859e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1622 | 4.1622 | 4.1622 | 0.0 | 79.36 Neigh | 0.37715 | 0.37715 | 0.37715 | 0.0 | 7.19 Comm | 0.24445 | 0.24445 | 0.24445 | 0.0 | 4.66 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.021404 | 0.021404 | 0.021404 | 0.0 | 0.41 Other | | 0.4391 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4785 ave 4785 max 4785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623660 -456.76989 -456.76989 -216.09491 -39.372712 635.70337 -1244.6154 -456.76989 0 1623700 -456.77384 -456.77384 -94.89817 78.566614 -283.36367 -79.897451 -456.77384 0 1623800 -456.77414 -456.77414 -20.316409 -16.692897 -14.715626 -29.540705 -456.77414 0 1623900 -456.77415 -456.77415 0.44391389 3.5665971 -0.015177069 -2.2196784 -456.77415 0 1624000 -456.77415 -456.77415 -0.4269276 0.37781089 -0.28432094 -1.3742727 -456.77415 0 1624100 -456.77415 -456.77415 0.87069814 1.1678476 1.2356198 0.20862698 -456.77415 0 1624200 -456.77415 -456.77415 -0.087019548 0.47390057 -0.53156687 -0.20339234 -456.77415 0 1624300 -456.77415 -456.77415 0.042608937 -0.11755297 -0.02398765 0.26936743 -456.77415 0 1624400 -456.77415 -456.77415 -0.016995481 -0.078777234 -0.017909413 0.045700203 -456.77415 0 1624500 -456.77415 -456.77415 -0.0066536674 0.0053798601 -0.024324034 -0.0010168284 -456.77415 0 1624600 -456.77415 -456.77415 -0.00018165647 -0.00091539372 8.7986373e-05 0.00028243794 -456.77415 0 1624678 -456.77415 -456.77415 -1.2458201e-05 -1.9692343e-05 -2.5801699e-06 -1.5102091e-05 -456.77415 0 Loop time of 10.3747 on 1 procs for 1018 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 = -456.769889354 -456.774151093 -456.774151093 Force two-norm initial, final = 1.19934 2.119e-08 Force max component initial, final = 1.01794 1.61036e-08 Final line search alpha, max atom move = 1 1.61036e-08 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7599 | 8.7599 | 8.7599 | 0.0 | 84.44 Neigh | 0.36481 | 0.36481 | 0.36481 | 0.0 | 3.52 Comm | 0.35401 | 0.35401 | 0.35401 | 0.0 | 3.41 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.019029 | 0.019029 | 0.019029 | 0.0 | 0.18 Other | | 0.8765 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624678 -456.87205 -456.87205 -11.713997 -33.231264 753.72001 -755.63074 -456.87205 0 1624700 -456.87368 -456.87368 -31.1611 -40.448296 -0.99175235 -52.043251 -456.87368 0 1624800 -456.87391 -456.87391 5.9525202 5.995568 10.049323 1.8126693 -456.87391 0 1624900 -456.87391 -456.87391 0.14601585 -1.6473571 -1.5692639 3.6546686 -456.87391 0 1625000 -456.87392 -456.87392 -0.61496237 1.7991739 -0.8942332 -2.7498278 -456.87392 0 1625100 -456.87392 -456.87392 -0.0014072908 0.019290844 -0.055562897 0.03205018 -456.87392 0 1625199 -456.87392 -456.87392 0.0062397823 0.0065506677 0.0080093299 0.0041593493 -456.87392 0 Loop time of 5.54144 on 1 procs for 521 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 = -456.872053155 -456.873915789 -456.873915789 Force two-norm initial, final = 0.906534 1.02797e-05 Force max component initial, final = 0.61793 6.54802e-06 Final line search alpha, max atom move = 1 6.54802e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5737 | 4.5737 | 4.5737 | 0.0 | 82.54 Neigh | 0.36445 | 0.36445 | 0.36445 | 0.0 | 6.58 Comm | 0.17227 | 0.17227 | 0.17227 | 0.0 | 3.11 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 0.02 Other | | 0.4298 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625199 -456.92964 -456.92964 9.4988244 -356.08095 800.44854 -415.87112 -456.92964 0 1625200 -456.9298 -456.9298 -12.318203 -89.696214 -68.364753 121.10636 -456.9298 0 1625300 -456.93029 -456.93029 28.470862 22.996889 22.466124 39.949573 -456.93029 0 1625400 -456.9303 -456.9303 -1.2293635 -3.2247506 0.087916474 -0.55125629 -456.9303 0 1625500 -456.9303 -456.9303 -0.015130518 -0.03383407 0.0055431517 -0.017100636 -456.9303 0 1625600 -456.9303 -456.9303 6.4971564e-05 -0.0025278825 0.001464256 0.0012585412 -456.9303 0 1625700 -456.9303 -456.9303 -8.1642655e-08 -3.0405017e-06 1.3644793e-05 -1.0849219e-05 -456.9303 0 1625800 -456.9303 -456.9303 -2.4276283e-09 1.0781579e-08 -8.408268e-09 -9.656196e-09 -456.9303 0 1625900 -456.9303 -456.9303 -8.1315361e-09 -8.5383277e-09 -2.842088e-08 1.2564599e-08 -456.9303 0 1625922 -456.9303 -456.9303 3.6111604e-09 8.777429e-10 9.3895754e-10 9.0167806e-09 -456.9303 0 Loop time of 7.46954 on 1 procs for 723 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 = -456.929640696 -456.930300265 -456.930300265 Force two-norm initial, final = 0.804185 1.06523e-11 Force max component initial, final = 0.654573 7.37454e-12 Final line search alpha, max atom move = 1 7.37454e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2764 | 6.2764 | 6.2764 | 0.0 | 84.03 Neigh | 0.37238 | 0.37238 | 0.37238 | 0.0 | 4.99 Comm | 0.27411 | 0.27411 | 0.27411 | 0.0 | 3.67 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0014656 | 0.0014656 | 0.0014656 | 0.0 | 0.02 Other | | 0.5448 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4790 ave 4790 max 4790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 69 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625922 -456.94288 -456.94288 -27.111779 -772.75914 802.71221 -111.2884 -456.94288 0 1626000 -456.94315 -456.94315 -9.0471204 -2.5313403 -21.725876 -2.8841453 -456.94315 0 1626100 -456.94315 -456.94315 0.32332619 3.6285101 -1.070543 -1.5879885 -456.94315 0 1626200 -456.94315 -456.94315 0.47068023 0.95463173 0.44899488 0.0084140831 -456.94315 0 1626300 -456.94315 -456.94315 -0.89861102 -1.0024687 -0.51995828 -1.1734061 -456.94315 0 1626400 -456.94315 -456.94315 -0.0038632622 -0.0079400801 -0.0045232502 0.00087354372 -456.94315 0 1626500 -456.94315 -456.94315 -0.0010264751 0.002813678 -0.0023945972 -0.0034985061 -456.94315 0 1626600 -456.94315 -456.94315 -7.6969856e-06 -8.9953152e-06 7.108871e-05 -8.5184351e-05 -456.94315 0 1626700 -456.94315 -456.94315 1.4650054e-08 2.2616387e-08 4.1399358e-08 -2.0065584e-08 -456.94315 0 1626720 -456.94315 -456.94315 -4.2318257e-09 -4.5648956e-09 -2.8781229e-09 -5.2524587e-09 -456.94315 0 Loop time of 8.00355 on 1 procs for 798 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.942877796 -456.943153095 -456.943153095 Force two-norm initial, final = 0.916677 1.06254e-11 Force max component initial, final = 0.656426 4.29532e-12 Final line search alpha, max atom move = 1 4.29532e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7788 | 6.7788 | 6.7788 | 0.0 | 84.70 Neigh | 0.18588 | 0.18588 | 0.18588 | 0.0 | 2.32 Comm | 0.22345 | 0.22345 | 0.22345 | 0.0 | 2.79 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.0016129 | 0.0016129 | 0.0016129 | 0.0 | 0.02 Other | | 0.8134 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626720 -456.91815 -456.91815 52.933226 -871.89487 805.37934 225.3152 -456.91815 0 1626800 -456.91853 -456.91853 -1.7364562 -1.0726974 -2.9660296 -1.1706417 -456.91853 0 1626900 -456.91853 -456.91853 1.9623121 0.42560112 5.1084802 0.35285515 -456.91853 0 1627000 -456.91853 -456.91853 -0.8608435 -0.37616218 -1.8540486 -0.35231976 -456.91853 0 1627100 -456.91853 -456.91853 -0.044167679 -0.27874614 -0.061729772 0.20797288 -456.91853 0 1627200 -456.91853 -456.91853 -5.8394181e-05 -0.00045117962 -0.00018309945 0.00045909652 -456.91853 0 1627300 -456.91853 -456.91853 -4.308203e-06 -1.34318e-05 2.3263863e-05 -2.2756672e-05 -456.91853 0 1627400 -456.91853 -456.91853 -1.9389874e-07 -2.4443556e-08 -2.0057488e-07 -3.5667779e-07 -456.91853 0 1627500 -456.91853 -456.91853 3.8947644e-08 3.1624529e-08 3.9925897e-08 4.5292505e-08 -456.91853 0 1627581 -456.91853 -456.91853 -2.6698603e-10 7.5319054e-09 -8.8896589e-09 5.5679545e-10 -456.91853 0 Loop time of 8.69905 on 1 procs for 861 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 = -456.918147655 -456.91853308 -456.91853308 Force two-norm initial, final = 0.990181 1.14829e-11 Force max component initial, final = 0.71299 7.26726e-12 Final line search alpha, max atom move = 1 7.26726e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5175 | 7.5175 | 7.5175 | 0.0 | 86.42 Neigh | 0.26199 | 0.26199 | 0.26199 | 0.0 | 3.01 Comm | 0.19604 | 0.19604 | 0.19604 | 0.0 | 2.25 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.022133 | 0.022133 | 0.022133 | 0.0 | 0.25 Other | | 0.701 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627581 -456.94144 -456.94144 -48.360855 1.8276251 60.344354 -207.25454 -456.94144 0 1627600 -456.94153 -456.94153 -32.016101 -51.299904 -68.90723 24.158829 -456.94153 0 1627700 -456.94155 -456.94155 2.4388529 -0.90451677 7.8490412 0.37203439 -456.94155 0 1627800 -456.94155 -456.94155 0.12216191 0.29306268 -0.041224111 0.11464717 -456.94155 0 1627900 -456.94155 -456.94155 0.32893356 0.68956846 0.24304626 0.054185963 -456.94155 0 1628000 -456.94155 -456.94155 0.0012221993 0.00040929137 0.0015055823 0.0017517242 -456.94155 0 1628100 -456.94155 -456.94155 -2.1793523e-07 -2.0952619e-07 -2.0972097e-07 -2.3455851e-07 -456.94155 0 1628155 -456.94155 -456.94155 2.8058822e-08 4.9735581e-08 -1.2795374e-08 4.7236257e-08 -456.94155 0 Loop time of 5.89259 on 1 procs for 574 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 = -456.941435485 -456.941545885 -456.941545885 Force two-norm initial, final = 0.185608 5.75659e-11 Force max component initial, final = 0.169487 4.06712e-11 Final line search alpha, max atom move = 1 4.06712e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8881 | 4.8881 | 4.8881 | 0.0 | 82.95 Neigh | 0.21982 | 0.21982 | 0.21982 | 0.0 | 3.73 Comm | 0.29039 | 0.29039 | 0.29039 | 0.0 | 4.93 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.02 Other | | 0.4929 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628155 -456.89259 -456.89259 73.273734 -966.00118 758.02869 427.79369 -456.89259 0 1628200 -456.89327 -456.89327 -15.281417 -36.010976 -10.765614 0.93233939 -456.89327 0 1628300 -456.8933 -456.8933 -1.2293291 -4.401317 4.2984863 -3.5851567 -456.8933 0 1628400 -456.8933 -456.8933 0.29072887 0.76627288 -0.076032087 0.18194581 -456.8933 0 1628500 -456.8933 -456.8933 -0.0029744813 -0.29008541 0.19550995 0.085652019 -456.8933 0 1628565 -456.8933 -456.8933 -0.01020358 -0.011002729 -0.0081799673 -0.011428045 -456.8933 0 Loop time of 4.44667 on 1 procs for 410 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 = -456.892592716 -456.893296217 -456.893296217 Force two-norm initial, final = 1.06986 1.99825e-05 Force max component initial, final = 0.789947 9.34451e-06 Final line search alpha, max atom move = 1 9.34451e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5734 | 3.5734 | 3.5734 | 0.0 | 80.36 Neigh | 0.41319 | 0.41319 | 0.41319 | 0.0 | 9.29 Comm | 0.16125 | 0.16125 | 0.16125 | 0.0 | 3.63 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.02 Other | | 0.2978 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628565 -456.82994 -456.82994 -23.685507 -1098.1218 552.96746 474.09782 -456.82994 0 1628600 -456.83078 -456.83078 -4.8634408 -8.1161943 -3.1282439 -3.3458841 -456.83078 0 1628700 -456.83081 -456.83081 2.4752269 2.2058934 1.995936 3.2238513 -456.83081 0 1628800 -456.83081 -456.83081 -2.7616722 -2.1396611 -3.5524178 -2.5929377 -456.83081 0 1628900 -456.83081 -456.83081 0.04325125 -0.45464977 0.19723383 0.38716969 -456.83081 0 1628996 -456.83081 -456.83081 -0.00089986127 -0.0037520298 -0.0038149532 0.0048673992 -456.83081 0 Loop time of 4.49531 on 1 procs for 431 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 = -456.829944659 -456.830809476 -456.830809476 Force two-norm initial, final = 1.08741 1.05561e-05 Force max component initial, final = 0.898025 3.97984e-06 Final line search alpha, max atom move = 1 3.97984e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8116 | 3.8116 | 3.8116 | 0.0 | 84.79 Neigh | 0.25245 | 0.25245 | 0.25245 | 0.0 | 5.62 Comm | 0.078656 | 0.078656 | 0.078656 | 0.0 | 1.75 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.02 Other | | 0.3516 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628996 -456.76416 -456.76416 45.549157 -822.21491 480.92949 477.93289 -456.76416 0 1629000 -456.76478 -456.76478 -138.82833 -356.04819 -204.11834 143.68155 -456.76478 0 1629100 -456.76501 -456.76501 -22.690075 -43.013394 -36.659442 11.602612 -456.76501 0 1629200 -456.76502 -456.76502 -0.011294252 0.10312232 -0.19159771 0.054592637 -456.76502 0 1629300 -456.76502 -456.76502 -0.03333616 -0.10081828 0.031690621 -0.030880818 -456.76502 0 1629335 -456.76502 -456.76502 -0.15815236 -0.25476968 -0.096175371 -0.12351204 -456.76502 0 Loop time of 3.54939 on 1 procs for 339 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 = -456.764159379 -456.765015843 -456.765015843 Force two-norm initial, final = 0.886505 0.000247454 Force max component initial, final = 0.672385 0.000208412 Final line search alpha, max atom move = 1 0.000208412 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8311 | 2.8311 | 2.8311 | 0.0 | 79.76 Neigh | 0.26984 | 0.26984 | 0.26984 | 0.0 | 7.60 Comm | 0.15521 | 0.15521 | 0.15521 | 0.0 | 4.37 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.03 Other | | 0.2921 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629335 -456.70409 -456.70409 95.944973 -649.65491 425.43302 512.05681 -456.70409 0 1629400 -456.70487 -456.70487 -6.2326337 -21.792535 -4.5075879 7.6022214 -456.70487 0 1629500 -456.70488 -456.70488 4.12644 3.2740819 7.453753 1.651485 -456.70488 0 1629600 -456.70488 -456.70488 0.4358176 -2.4589659 0.5295464 3.2368723 -456.70488 0 1629700 -456.70488 -456.70488 -0.13908891 0.79100896 -0.30904784 -0.89922785 -456.70488 0 1629794 -456.70488 -456.70488 -0.016107843 0.0076675721 -0.036916886 -0.019074215 -456.70488 0 Loop time of 4.73851 on 1 procs for 459 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 = -456.704091217 -456.704884076 -456.704884076 Force two-norm initial, final = 0.77639 6.17928e-05 Force max component initial, final = 0.531284 3.01875e-05 Final line search alpha, max atom move = 1 3.01875e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9811 | 3.9811 | 3.9811 | 0.0 | 84.02 Neigh | 0.15365 | 0.15365 | 0.15365 | 0.0 | 3.24 Comm | 0.14945 | 0.14945 | 0.14945 | 0.0 | 3.15 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.02 Other | | 0.4533 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629794 -456.65522 -456.65522 105.34362 -518.57929 361.41833 473.19182 -456.65522 0 1629800 -456.65562 -456.65562 -37.242372 34.370768 -97.948875 -48.14901 -456.65562 0 1629900 -456.6558 -456.6558 -3.4464567 -6.6348814 -2.5728321 -1.1316565 -456.6558 0 1630000 -456.6558 -456.6558 1.4230789 1.274028 2.2486022 0.74660647 -456.6558 0 1630100 -456.6558 -456.6558 -0.94824554 -0.42087603 -1.0484117 -1.3754489 -456.6558 0 1630200 -456.6558 -456.6558 0.085758553 0.05883097 0.16633485 0.032109835 -456.6558 0 1630300 -456.6558 -456.6558 -0.020919294 -0.0057783277 -0.036437104 -0.020542452 -456.6558 0 1630400 -456.6558 -456.6558 0.0023963289 -0.0010241517 0.0016125177 0.0066006207 -456.6558 0 1630500 -456.6558 -456.6558 0.0077945449 0.0069398946 0.0072487901 0.00919495 -456.6558 0 1630600 -456.6558 -456.6558 -7.9741374e-08 -9.9568074e-08 -4.9215334e-08 -9.0440715e-08 -456.6558 0 1630700 -456.6558 -456.6558 -1.986086e-08 -2.7363538e-08 -6.0477995e-09 -2.6171243e-08 -456.6558 0 1630712 -456.6558 -456.6558 -6.7975835e-09 -7.7759943e-09 2.7679343e-10 -1.289355e-08 -456.6558 0 Loop time of 9.37634 on 1 procs for 918 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 = -456.655224234 -456.655799538 -456.655799538 Force two-norm initial, final = 0.658287 1.61459e-11 Force max component initial, final = 0.424115 1.05442e-11 Final line search alpha, max atom move = 1 1.05442e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8298 | 7.8298 | 7.8298 | 0.0 | 83.51 Neigh | 0.15986 | 0.15986 | 0.15986 | 0.0 | 1.70 Comm | 0.33531 | 0.33531 | 0.33531 | 0.0 | 3.58 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.04269 | 0.04269 | 0.04269 | 0.0 | 0.46 Other | | 1.008 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630712 -456.62199 -456.62199 -21.208828 -338.87684 216.57509 58.675266 -456.62199 0 1630800 -456.6222 -456.6222 15.453629 51.468954 -2.7627518 -2.3453156 -456.6222 0 1630900 -456.62221 -456.62221 -0.34363283 -1.6141251 0.065707908 0.51751869 -456.62221 0 1631000 -456.62221 -456.62221 -0.43149653 0.0544582 -0.6300788 -0.71886898 -456.62221 0 1631100 -456.62221 -456.62221 0.00021801316 -0.00040223103 -0.0005087025 0.001564973 -456.62221 0 1631200 -456.62221 -456.62221 -5.4906559e-06 -3.9128838e-05 3.2228245e-05 -9.5713744e-06 -456.62221 0 1631300 -456.62221 -456.62221 6.5759045e-09 1.5858238e-08 8.1122052e-09 -4.2427295e-09 -456.62221 0 1631391 -456.62221 -456.62221 -9.7701617e-09 -1.712521e-09 -1.7910328e-08 -9.6876362e-09 -456.62221 0 Loop time of 6.98257 on 1 procs for 679 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 = -456.621989892 -456.622213769 -456.622213769 Force two-norm initial, final = 0.342029 1.87906e-11 Force max component initial, final = 0.277164 1.46472e-11 Final line search alpha, max atom move = 1 1.46472e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8364 | 5.8364 | 5.8364 | 0.0 | 83.58 Neigh | 0.21741 | 0.21741 | 0.21741 | 0.0 | 3.11 Comm | 0.134 | 0.134 | 0.134 | 0.0 | 1.92 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0013955 | 0.0013955 | 0.0013955 | 0.0 | 0.02 Other | | 0.7932 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631391 -456.60735 -456.60735 -60.173077 -129.38413 76.551656 -127.68675 -456.60735 0 1631400 -456.60739 -456.60739 9.7170813 -2.5263473 -17.289394 48.966985 -456.60739 0 1631500 -456.60744 -456.60744 3.4795761 6.1157908 -0.028387478 4.351325 -456.60744 0 1631600 -456.60745 -456.60745 4.1287392 6.8075215 4.3926131 1.1860831 -456.60745 0 1631700 -456.60745 -456.60745 0.44301291 0.36580928 3.7303445 -2.767115 -456.60745 0 1631800 -456.60745 -456.60745 0.09001009 0.53354295 -0.33453527 0.071022582 -456.60745 0 1631891 -456.60745 -456.60745 -0.016124237 0.0021937331 -0.030899332 -0.019667112 -456.60745 0 Loop time of 5.08901 on 1 procs for 500 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.607345307 -456.607452824 -456.607452824 Force two-norm initial, final = 0.165674 3.31193e-05 Force max component initial, final = 0.105821 2.52701e-05 Final line search alpha, max atom move = 1 2.52701e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4011 | 4.4011 | 4.4011 | 0.0 | 86.48 Neigh | 0.057971 | 0.057971 | 0.057971 | 0.0 | 1.14 Comm | 0.17163 | 0.17163 | 0.17163 | 0.0 | 3.37 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.02 Other | | 0.4572 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631891 -456.61375 -456.61375 -168.58358 -36.842987 -61.628768 -407.27899 -456.61375 0 1631900 -456.61383 -456.61383 20.165339 63.434545 15.416558 -18.355087 -456.61383 0 1632000 -456.6141 -456.6141 3.6543872 6.409739 3.5079335 1.045489 -456.6141 0 1632100 -456.61411 -456.61411 3.382918 5.1206782 3.938876 1.0891998 -456.61411 0 1632200 -456.61411 -456.61411 1.1685269 0.92585281 0.84559117 1.7341367 -456.61411 0 1632300 -456.61411 -456.61411 0.69094535 0.26502558 1.2125428 0.59526768 -456.61411 0 1632400 -456.61411 -456.61411 0.0019800198 0.0024160169 -0.001803833 0.0053278756 -456.61411 0 1632500 -456.61411 -456.61411 0.00012804329 0.0018802442 -0.00054267553 -0.0009534388 -456.61411 0 1632511 -456.61411 -456.61411 -6.3383868e-05 -8.8569657e-05 0.00063497313 -0.00073655508 -456.61411 0 Loop time of 6.50859 on 1 procs for 620 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 = -456.613750073 -456.614109448 -456.614109448 Force two-norm initial, final = 0.340596 8.60477e-07 Force max component initial, final = 0.333095 6.02409e-07 Final line search alpha, max atom move = 1 6.02409e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4562 | 5.4562 | 5.4562 | 0.0 | 83.83 Neigh | 0.35552 | 0.35552 | 0.35552 | 0.0 | 5.46 Comm | 0.15562 | 0.15562 | 0.15562 | 0.0 | 2.39 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.038017 | 0.038017 | 0.038017 | 0.0 | 0.58 Other | | 0.503 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 64 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632511 -456.64135 -456.64135 -182.06887 180.48508 -303.12096 -423.57072 -456.64135 0 1632600 -456.64167 -456.64167 -3.1115751 -9.1553229 -4.3496461 4.1702438 -456.64167 0 1632700 -456.64167 -456.64167 1.7765175 3.7293171 1.2316464 0.36858911 -456.64167 0 1632800 -456.64167 -456.64167 0.30047991 -0.0091015996 0.47515059 0.43539074 -456.64167 0 1632900 -456.64167 -456.64167 -0.012968115 -0.20519803 0.16024759 0.0060461 -456.64167 0 1633000 -456.64167 -456.64167 -0.00016087313 -0.00021713099 -0.00016923541 -9.6253008e-05 -456.64167 0 1633100 -456.64167 -456.64167 -2.9331034e-07 8.4310908e-08 -2.1207099e-07 -7.5217095e-07 -456.64167 0 1633200 -456.64167 -456.64167 -7.5844707e-08 -2.9965852e-08 -2.3957846e-07 4.2010192e-08 -456.64167 0 1633259 -456.64167 -456.64167 3.7350673e-08 4.5368168e-08 3.6584639e-08 3.0099212e-08 -456.64167 0 Loop time of 7.63855 on 1 procs for 748 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 = -456.641352343 -456.641673581 -456.641673581 Force two-norm initial, final = 0.458779 5.53367e-11 Force max component initial, final = 0.346368 3.70923e-11 Final line search alpha, max atom move = 1 3.70923e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.379 | 6.379 | 6.379 | 0.0 | 83.51 Neigh | 0.19185 | 0.19185 | 0.19185 | 0.0 | 2.51 Comm | 0.29388 | 0.29388 | 0.29388 | 0.0 | 3.85 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0014753 | 0.0014753 | 0.0014753 | 0.0 | 0.02 Other | | 0.772 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633259 -456.68576 -456.68576 -153.20714 487.43478 -439.81693 -507.23926 -456.68576 0 1633300 -456.68632 -456.68632 22.875095 96.218525 -36.734243 9.1410018 -456.68632 0 1633400 -456.68636 -456.68636 0.091626302 -0.22608685 1.5812642 -1.0802984 -456.68636 0 1633500 -456.68636 -456.68636 -0.47378043 0.076407399 -0.76719833 -0.73055035 -456.68636 0 1633600 -456.68636 -456.68636 -0.028008942 0.061120876 -0.48254819 0.33740049 -456.68636 0 1633700 -456.68636 -456.68636 -0.0013831902 -0.0064607776 0.020181927 -0.01787072 -456.68636 0 1633799 -456.68636 -456.68636 8.7115734e-08 9.7075403e-06 7.1795469e-05 -8.1241662e-05 -456.68636 0 Loop time of 5.687 on 1 procs for 540 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 = -456.685759723 -456.686357731 -456.686357731 Force two-norm initial, final = 0.689547 2.01206e-07 Force max component initial, final = 0.414743 6.643e-08 Final line search alpha, max atom move = 1 6.643e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8428 | 4.8428 | 4.8428 | 0.0 | 85.16 Neigh | 0.24768 | 0.24768 | 0.24768 | 0.0 | 4.36 Comm | 0.18717 | 0.18717 | 0.18717 | 0.0 | 3.29 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.02 Other | | 0.408 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633799 -456.74213 -456.74213 -144.16035 578.34573 -457.03142 -553.79537 -456.74213 0 1633800 -456.74226 -456.74226 138.48623 186.71578 28.81385 199.92907 -456.74226 0 1633900 -456.74296 -456.74296 -1.6294585 -0.84373648 -3.4797542 -0.56488483 -456.74296 0 1634000 -456.74296 -456.74296 -0.3684753 1.583396 -0.67044387 -2.0183781 -456.74296 0 1634100 -456.74296 -456.74296 -0.028957695 -0.10508085 -0.023822796 0.042030556 -456.74296 0 1634200 -456.74296 -456.74296 -0.02407483 -0.010610255 -0.043501716 -0.018112519 -456.74296 0 1634300 -456.74296 -456.74296 -0.00084223757 0.00035986188 -0.0017399449 -0.0011466297 -456.74296 0 1634400 -456.74296 -456.74296 6.2538059e-05 0.00027978766 0.00012236647 -0.00021453995 -456.74296 0 1634500 -456.74296 -456.74296 5.2119161e-07 2.1915499e-07 -5.9119147e-07 1.9356113e-06 -456.74296 0 1634600 -456.74296 -456.74296 -4.3815889e-08 6.9370017e-08 1.6468546e-08 -2.1728623e-07 -456.74296 0 1634698 -456.74296 -456.74296 -3.5642635e-09 -1.9542666e-08 2.3484291e-08 -1.4634415e-08 -456.74296 0 Loop time of 9.25544 on 1 procs for 899 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 = -456.742127891 -456.742960916 -456.742960916 Force two-norm initial, final = 0.769349 2.99438e-11 Force max component initial, final = 0.472841 1.92016e-11 Final line search alpha, max atom move = 1 1.92016e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9077 | 7.9077 | 7.9077 | 0.0 | 85.44 Neigh | 0.35202 | 0.35202 | 0.35202 | 0.0 | 3.80 Comm | 0.26543 | 0.26543 | 0.26543 | 0.0 | 2.87 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0022702 | 0.0022702 | 0.0022702 | 0.0 | 0.02 Other | | 0.7277 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634698 -456.80495 -456.80495 -156.51561 708.97063 -573.08326 -605.43422 -456.80495 0 1634700 -456.80516 -456.80516 -101.90477 -151.69512 -94.942174 -59.077027 -456.80516 0 1634800 -456.80598 -456.80598 22.750127 26.317568 -0.056533766 41.989346 -456.80598 0 1634900 -456.806 -456.806 -0.45311427 0.76378051 -6.1526941 4.0295708 -456.806 0 1635000 -456.806 -456.806 2.4306963 2.4202693 4.6886341 0.18318548 -456.806 0 1635100 -456.806 -456.806 0.21181882 0.37066523 0.044598766 0.22019247 -456.806 0 1635187 -456.806 -456.806 -0.0066698156 -0.041841844 0.048947374 -0.027114977 -456.806 0 Loop time of 5.5296 on 1 procs for 489 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 = -456.804949861 -456.805996008 -456.805996008 Force two-norm initial, final = 0.910619 5.98937e-05 Force max component initial, final = 0.579588 4.00195e-05 Final line search alpha, max atom move = 1 4.00195e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4267 | 4.4267 | 4.4267 | 0.0 | 80.05 Neigh | 0.51599 | 0.51599 | 0.51599 | 0.0 | 9.33 Comm | 0.11108 | 0.11108 | 0.11108 | 0.0 | 2.01 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.02 Other | | 0.4747 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 116 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635187 -456.8654 -456.8654 -55.250276 993.04685 -610.45939 -548.33829 -456.8654 0 1635200 -456.86619 -456.86619 -118.57452 -37.935703 -175.21814 -142.56973 -456.86619 0 1635300 -456.86639 -456.86639 -14.782276 11.612669 -34.614514 -21.344985 -456.86639 0 1635400 -456.8664 -456.8664 2.1179863 0.52938759 3.9941612 1.8304102 -456.8664 0 1635500 -456.8664 -456.8664 0.12808846 0.40540674 0.27396914 -0.2951105 -456.8664 0 1635600 -456.8664 -456.8664 -4.9999995e-06 -8.1312264e-05 -0.00024629749 0.00031260976 -456.8664 0 1635700 -456.8664 -456.8664 2.8276855e-06 1.3456178e-05 1.1431477e-05 -1.6404598e-05 -456.8664 0 1635800 -456.8664 -456.8664 2.7370306e-08 8.5054536e-08 4.6785051e-10 -3.4114699e-09 -456.8664 0 1635900 -456.8664 -456.8664 6.1224088e-10 -2.6188271e-09 -3.2763882e-10 4.7831885e-09 -456.8664 0 1635927 -456.8664 -456.8664 -2.1340466e-09 -5.1128031e-09 -3.4187179e-09 2.1293812e-09 -456.8664 0 Loop time of 8.00788 on 1 procs for 740 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 = -456.865402665 -456.866396294 -456.866396294 Force two-norm initial, final = 1.06449 6.48009e-12 Force max component initial, final = 0.811748 4.1776e-12 Final line search alpha, max atom move = 1 4.1776e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.485 | 6.485 | 6.485 | 0.0 | 80.98 Neigh | 0.54535 | 0.54535 | 0.54535 | 0.0 | 6.81 Comm | 0.27897 | 0.27897 | 0.27897 | 0.0 | 3.48 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.0016899 | 0.0016899 | 0.0016899 | 0.0 | 0.02 Other | | 0.6965 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635927 -456.91332 -456.91332 -29.102757 1036.8456 -698.3619 -425.79198 -456.91332 0 1636000 -456.91405 -456.91405 5.7744681 18.21072 8.9102206 -9.7975358 -456.91405 0 1636100 -456.91407 -456.91407 -6.8133044 -5.4406076 -5.4946435 -9.5046622 -456.91407 0 1636200 -456.91407 -456.91407 -0.10679109 -0.59662449 -2.6149225 2.8911737 -456.91407 0 1636300 -456.91407 -456.91407 -0.23070479 -0.29266928 -0.19696543 -0.20247967 -456.91407 0 1636400 -456.91407 -456.91407 -0.029239282 -0.079959945 0.0080392646 -0.015797167 -456.91407 0 1636500 -456.91407 -456.91407 -0.0010032365 0.00025572578 -0.00054090982 -0.0027245253 -456.91407 0 1636513 -456.91407 -456.91407 0.00014324185 5.5463107e-05 -0.00015478447 0.00052904692 -456.91407 0 Loop time of 6.82781 on 1 procs for 586 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 = -456.913318896 -456.914069026 -456.914069026 Force two-norm initial, final = 1.08658 1.15214e-06 Force max component initial, final = 0.847523 4.32494e-07 Final line search alpha, max atom move = 1 4.32494e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2896 | 5.2896 | 5.2896 | 0.0 | 77.47 Neigh | 0.89489 | 0.89489 | 0.89489 | 0.0 | 13.11 Comm | 0.1974 | 0.1974 | 0.1974 | 0.0 | 2.89 Output | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.01 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.02 Other | | 0.4443 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 178 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636513 -456.93802 -456.93802 -109.30984 819.0749 -843.36306 -303.64135 -456.93802 0 1636600 -456.93846 -456.93846 9.4100337 9.7076452 10.080816 8.4416399 -456.93846 0 1636700 -456.93846 -456.93846 -0.65914857 -0.7369941 -0.41940525 -0.82104634 -456.93846 0 1636800 -456.93846 -456.93846 -0.41988677 -0.81005094 0.044477329 -0.49408671 -456.93846 0 1636900 -456.93846 -456.93846 -0.62374091 -0.81535958 -0.70244599 -0.35341717 -456.93846 0 1637000 -456.93846 -456.93846 -0.00052027641 -0.001580478 -0.00051683149 0.00053648026 -456.93846 0 1637100 -456.93846 -456.93846 -0.0001617538 0.0005007997 -0.0014423031 0.00045624202 -456.93846 0 1637200 -456.93846 -456.93846 -9.854177e-06 2.7998122e-05 -1.163822e-05 -4.5922433e-05 -456.93846 0 1637300 -456.93846 -456.93846 7.3283488e-08 1.105562e-07 2.4333726e-07 -1.34043e-07 -456.93846 0 1637329 -456.93846 -456.93846 2.142026e-08 -4.1979447e-08 -1.4598905e-08 1.2083913e-07 -456.93846 0 Loop time of 8.38657 on 1 procs for 816 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 = -456.938020778 -456.938461147 -456.938461147 Force two-norm initial, final = 0.995287 1.17193e-10 Force max component initial, final = 0.689357 9.87749e-11 Final line search alpha, max atom move = 1 9.87749e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3277 | 7.3277 | 7.3277 | 0.0 | 87.37 Neigh | 0.1292 | 0.1292 | 0.1292 | 0.0 | 1.54 Comm | 0.26823 | 0.26823 | 0.26823 | 0.0 | 3.20 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0024843 | 0.0024843 | 0.0024843 | 0.0 | 0.03 Other | | 0.6586 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637329 -456.93055 -456.93055 15.17941 813.87807 -843.48698 75.147145 -456.93055 0 1637400 -456.93088 -456.93088 5.9381966 -15.777988 9.329299 24.263278 -456.93088 0 1637500 -456.93089 -456.93089 -2.3936438 -0.78230624 -4.0510131 -2.3476122 -456.93089 0 1637600 -456.93089 -456.93089 -0.33027602 -1.3069357 -0.95345224 1.2695599 -456.93089 0 1637700 -456.93089 -456.93089 0.09312676 0.57664517 -0.14236773 -0.15489717 -456.93089 0 1637800 -456.93089 -456.93089 0.15249947 -0.18924066 0.17657676 0.4701623 -456.93089 0 1637900 -456.93089 -456.93089 -0.055939151 -0.060901276 -0.18532692 0.078410742 -456.93089 0 1637942 -456.93089 -456.93089 -0.0026718423 0.033451708 -0.022483272 -0.018983963 -456.93089 0 Loop time of 6.41647 on 1 procs for 613 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 = -456.93054833 -456.930886907 -456.930886907 Force two-norm initial, final = 0.961071 4.29646e-05 Force max component initial, final = 0.689416 2.73322e-05 Final line search alpha, max atom move = 1 2.73322e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.334 | 5.334 | 5.334 | 0.0 | 83.13 Neigh | 0.30593 | 0.30593 | 0.30593 | 0.0 | 4.77 Comm | 0.13674 | 0.13674 | 0.13674 | 0.0 | 2.13 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 0.02 Other | | 0.6383 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 51 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637942 -456.88174 -456.88174 127.5722 672.00829 -819.77927 530.48757 -456.88174 0 1638000 -456.88256 -456.88256 -2.1478132 5.6605539 -29.983807 17.879814 -456.88256 0 1638100 -456.88258 -456.88258 -0.30399454 -0.55248453 0.16724862 -0.52674771 -456.88258 0 1638200 -456.88258 -456.88258 0.058046555 0.016653927 0.087936831 0.069548908 -456.88258 0 1638300 -456.88258 -456.88258 0.00040955662 -0.009344897 0.016626519 -0.0060529524 -456.88258 0 1638400 -456.88258 -456.88258 2.7138356e-07 2.3238735e-06 6.5922776e-06 -8.1020005e-06 -456.88258 0 1638500 -456.88258 -456.88258 6.2478239e-08 1.0485376e-07 8.2870926e-08 -2.8996566e-10 -456.88258 0 1638515 -456.88258 -456.88258 -1.6933624e-08 1.4537038e-08 -2.0771626e-08 -4.4566283e-08 -456.88258 0 Loop time of 5.91652 on 1 procs for 573 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 = -456.881739205 -456.882576971 -456.882576971 Force two-norm initial, final = 0.978911 4.3142e-11 Force max component initial, final = 0.670044 3.64233e-11 Final line search alpha, max atom move = 1 3.64233e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2514 | 5.2514 | 5.2514 | 0.0 | 88.76 Neigh | 0.21301 | 0.21301 | 0.21301 | 0.0 | 3.60 Comm | 0.14776 | 0.14776 | 0.14776 | 0.0 | 2.50 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.00 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.02 Other | | 0.3029 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638515 -456.78632 -456.78632 95.840462 229.29915 -829.21986 887.44209 -456.78632 0 1638600 -456.78843 -456.78843 7.1549655 1.0215758 8.5950151 11.848306 -456.78843 0 1638700 -456.78843 -456.78843 2.9691879 2.7692035 8.5207598 -2.3823994 -456.78843 0 1638800 -456.78843 -456.78843 0.46400414 0.42020145 0.75805682 0.21375416 -456.78843 0 1638900 -456.78843 -456.78843 0.52231348 1.1200105 -0.47992907 0.92685899 -456.78843 0 1639000 -456.78843 -456.78843 -0.0076138361 -0.013590773 -0.0088311847 -0.00041955097 -456.78843 0 1639100 -456.78843 -456.78843 0.0013861019 0.0029708597 0.00092994575 0.00025750015 -456.78843 0 1639186 -456.78843 -456.78843 5.8190874e-05 0.0017169027 -0.00070321236 -0.0008391177 -456.78843 0 Loop time of 6.92731 on 1 procs for 671 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 = -456.786318582 -456.788433154 -456.788433154 Force two-norm initial, final = 1.04208 1.71723e-06 Force max component initial, final = 0.725399 1.40335e-06 Final line search alpha, max atom move = 1 1.40335e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2675 | 6.2675 | 6.2675 | 0.0 | 90.48 Neigh | 0.15272 | 0.15272 | 0.15272 | 0.0 | 2.20 Comm | 0.14067 | 0.14067 | 0.14067 | 0.0 | 2.03 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.00 Modify | 0.001339 | 0.001339 | 0.001339 | 0.0 | 0.02 Other | | 0.3649 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639186 -456.6448 -456.6448 288.42459 204.7693 -711.81207 1372.3165 -456.6448 0 1639200 -456.6487 -456.6487 -35.079649 -150.95975 -2.129469 47.850268 -456.6487 0 1639300 -456.64939 -456.64939 12.309937 12.530498 6.395227 18.004085 -456.64939 0 1639400 -456.6494 -456.6494 0.18128137 -0.38148936 -0.16776294 1.0930964 -456.6494 0 1639500 -456.64941 -456.64941 1.6557093 1.1714694 1.803023 1.9926354 -456.64941 0 1639600 -456.64941 -456.64941 0.1072418 -0.21224376 0.039645757 0.49432342 -456.64941 0 1639700 -456.64941 -456.64941 -0.00066317898 -0.00081127042 -0.00048071996 -0.00069754656 -456.64941 0 1639784 -456.64941 -456.64941 -1.1974289e-06 6.2931152e-07 -4.9453332e-06 7.2373491e-07 -456.64941 0 Loop time of 6.29064 on 1 procs for 598 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 = -456.644802869 -456.649405273 -456.649405273 Force two-norm initial, final = 1.33212 1.75805e-08 Force max component initial, final = 1.1218 4.04419e-09 Final line search alpha, max atom move = 1 4.04419e-09 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.714 | 4.714 | 4.714 | 0.0 | 74.94 Neigh | 0.27475 | 0.27475 | 0.27475 | 0.0 | 4.37 Comm | 0.34689 | 0.34689 | 0.34689 | 0.0 | 5.51 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.018049 | 0.018049 | 0.018049 | 0.0 | 0.29 Other | | 0.9367 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4794 ave 4794 max 4794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639784 -456.46434 -456.46434 376.96079 -30.578246 -617.52893 1778.9895 -456.46434 0 1639800 -456.47079 -456.47079 -422.01943 -439.70505 -455.95343 -370.39982 -456.47079 0 1639900 -456.47222 -456.47222 -50.455871 35.190196 -120.02368 -66.534128 -456.47222 0 1640000 -456.47231 -456.47231 -0.52327504 10.461353 -18.15564 6.1244615 -456.47231 0 1640100 -456.47232 -456.47232 1.149159 0.254832 3.4478403 -0.25519546 -456.47232 0 1640200 -456.47232 -456.47232 -1.403747 -2.2499621 1.8782681 -3.839547 -456.47232 0 1640300 -456.47232 -456.47232 -0.007968798 0.54260367 0.038900215 -0.60541028 -456.47232 0 1640400 -456.47232 -456.47232 0.27722826 0.4999612 -1.1685609 1.5002844 -456.47232 0 1640500 -456.47232 -456.47232 -0.076058132 -0.53100732 -0.65589708 0.95873 -456.47232 0 1640600 -456.47232 -456.47232 -0.00025945623 6.2841261e-05 0.00090895072 -0.0017501607 -456.47232 0 1640700 -456.47232 -456.47232 -0.00077812522 -0.0014359846 -0.00025783296 -0.00064055808 -456.47232 0 1640780 -456.47232 -456.47232 -4.7670136e-06 1.512258e-05 -2.7504359e-05 -1.9192618e-06 -456.47232 0 Loop time of 10.6491 on 1 procs for 996 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 = -456.464341464 -456.472323638 -456.472323638 Force two-norm initial, final = 1.61725 2.61098e-08 Force max component initial, final = 1.45447 2.24973e-08 Final line search alpha, max atom move = 1 2.24973e-08 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8584 | 8.8584 | 8.8584 | 0.0 | 83.18 Neigh | 0.67712 | 0.67712 | 0.67712 | 0.0 | 6.36 Comm | 0.45124 | 0.45124 | 0.45124 | 0.0 | 4.24 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.022437 | 0.022437 | 0.022437 | 0.0 | 0.21 Other | | 0.6395 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 136 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640780 -456.25946 -456.25946 438.0857 -242.14356 -515.9458 2072.3465 -456.25946 0 1640800 -456.26782 -456.26782 7.0399153 214.07999 -39.475758 -153.48448 -456.26782 0 1640900 -456.26957 -456.26957 0.9679788 -2.1833683 -4.6261313 9.713436 -456.26957 0 1641000 -456.26963 -456.26963 -23.535419 -25.910035 -23.05168 -21.644541 -456.26963 0 1641100 -456.26963 -456.26963 -1.2966221 -0.59398022 -3.7980937 0.50220765 -456.26963 0 1641200 -456.26963 -456.26963 -0.18148405 -0.15941856 -0.69324546 0.30821188 -456.26963 0 1641268 -456.26963 -456.26963 -0.0061379762 -0.04052675 0.0035156958 0.018597125 -456.26963 0 Loop time of 5.55454 on 1 procs for 488 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.259459209 -456.269629667 -456.269629667 Force two-norm initial, final = 1.84811 4.53189e-05 Force max component initial, final = 1.69484 3.31618e-05 Final line search alpha, max atom move = 1 3.31618e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2781 | 4.2781 | 4.2781 | 0.0 | 77.02 Neigh | 0.65571 | 0.65571 | 0.65571 | 0.0 | 11.80 Comm | 0.19625 | 0.19625 | 0.19625 | 0.0 | 3.53 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.00 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.02 Other | | 0.4233 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 130 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641268 -456.04319 -456.04319 596.02768 -251.33284 -307.09742 2346.5133 -456.04319 0 1641300 -456.05417 -456.05417 -43.941582 -80.310665 -65.325346 13.811267 -456.05417 0 1641400 -456.05464 -456.05464 -114.28765 -167.6709 -18.467014 -156.72503 -456.05464 0 1641500 -456.05471 -456.05471 2.2679135 3.6258145 3.3811227 -0.20319673 -456.05471 0 1641600 -456.05471 -456.05471 0.20904358 -1.1292302 2.6298794 -0.87351848 -456.05471 0 1641700 -456.05471 -456.05471 0.42832273 0.6913266 -0.040729036 0.63437062 -456.05471 0 1641800 -456.05471 -456.05471 0.41012155 0.64307854 0.44284379 0.14444233 -456.05471 0 1641900 -456.05471 -456.05471 0.13366203 0.21860567 -0.0029883551 0.18536877 -456.05471 0 1642000 -456.05471 -456.05471 0.021330534 0.20084923 0.013578791 -0.15043641 -456.05471 0 1642100 -456.05471 -456.05471 0.0014266846 0.0016135539 0.0033546672 -0.00068816746 -456.05471 0 1642200 -456.05471 -456.05471 8.8649653e-07 2.7661709e-06 6.2103906e-06 -6.3170719e-06 -456.05471 0 1642300 -456.05471 -456.05471 5.0539905e-07 4.0440879e-07 3.7520951e-07 7.3657886e-07 -456.05471 0 1642330 -456.05471 -456.05471 -5.2201686e-08 -1.388516e-07 5.5908939e-08 -7.3662392e-08 -456.05471 0 Loop time of 11.0667 on 1 procs for 1062 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 = -456.043190663 -456.054706952 -456.054706952 Force two-norm initial, final = 2.04478 1.37562e-10 Force max component initial, final = 1.91975 1.13659e-10 Final line search alpha, max atom move = 1 1.13659e-10 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0897 | 9.0897 | 9.0897 | 0.0 | 82.14 Neigh | 0.43105 | 0.43105 | 0.43105 | 0.0 | 3.90 Comm | 0.27361 | 0.27361 | 0.27361 | 0.0 | 2.47 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.023195 | 0.023195 | 0.023195 | 0.0 | 0.21 Other | | 1.249 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 95 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642330 -455.82642 -455.82642 572.00352 -405.21569 -286.25747 2407.4837 -455.82642 0 1642400 -455.83797 -455.83797 1.7309499 -14.238197 6.3452606 13.085786 -455.83797 0 1642500 -455.83816 -455.83816 -4.7259105 3.5156549 -8.048192 -9.6451945 -455.83816 0 1642600 -455.83816 -455.83816 2.6211211 3.0962184 4.8917059 -0.12456107 -455.83816 0 1642700 -455.83816 -455.83816 0.0010330158 -0.0095248938 -0.00058145386 0.013205395 -455.83816 0 1642800 -455.83816 -455.83816 0.0087388093 0.006559565 0.0087709518 0.010885911 -455.83816 0 1642802 -455.83816 -455.83816 0.0013267808 0.018263428 -0.0035976322 -0.010685454 -455.83816 0 Loop time of 5.23686 on 1 procs for 472 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 = -455.826421108 -455.838162361 -455.838162361 Force two-norm initial, final = 2.10925 1.80847e-05 Force max component initial, final = 1.97036 1.49557e-05 Final line search alpha, max atom move = 1 1.49557e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0733 | 4.0733 | 4.0733 | 0.0 | 77.78 Neigh | 0.55875 | 0.55875 | 0.55875 | 0.0 | 10.67 Comm | 0.14987 | 0.14987 | 0.14987 | 0.0 | 2.86 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.02 Other | | 0.4538 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 105 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642802 -455.61787 -455.61787 496.757 -586.87567 -217.52572 2294.6724 -455.61787 0 1642900 -455.62852 -455.62852 -21.471153 -54.960371 31.961711 -41.414797 -455.62852 0 1643000 -455.62855 -455.62855 0.2213699 3.6012908 -3.2189778 0.28179668 -455.62855 0 1643100 -455.62855 -455.62855 -1.7083378 -0.26096028 -2.7699388 -2.0941143 -455.62855 0 1643200 -455.62855 -455.62855 0.12961375 0.067750014 0.35353034 -0.032439111 -455.62855 0 1643300 -455.62855 -455.62855 0.0034479954 0.0049703438 0.0077696536 -0.0023960112 -455.62855 0 1643364 -455.62855 -455.62855 -0.0010452655 0.00031459965 -0.00029203873 -0.0031583576 -455.62855 0 Loop time of 6.034 on 1 procs for 562 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 = -455.617866929 -455.628548729 -455.628548729 Force two-norm initial, final = 2.04116 3.02223e-06 Force max component initial, final = 1.87872 2.58539e-06 Final line search alpha, max atom move = 1 2.58539e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8656 | 4.8656 | 4.8656 | 0.0 | 80.64 Neigh | 0.44113 | 0.44113 | 0.44113 | 0.0 | 7.31 Comm | 0.19275 | 0.19275 | 0.19275 | 0.0 | 3.19 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 0.02 Other | | 0.5332 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643364 -455.42301 -455.42301 534.36864 -511.23716 -143.16516 2257.5082 -455.42301 0 1643400 -455.43212 -455.43212 10.204102 31.962155 37.122544 -38.472393 -455.43212 0 1643500 -455.4328 -455.4328 -1.4741154 -1.2474614 -3.3077539 0.13286901 -455.4328 0 1643600 -455.4328 -455.4328 -0.49668259 -0.10835218 -1.1228404 -0.25885518 -455.4328 0 1643700 -455.4328 -455.4328 -0.80273792 -0.65955985 -1.8269639 0.078309955 -455.4328 0 1643800 -455.4328 -455.4328 0.52441629 0.44939973 0.68558699 0.43826215 -455.4328 0 1643900 -455.4328 -455.4328 0.25465728 0.089032265 0.38424572 0.29069385 -455.4328 0 1644000 -455.4328 -455.4328 0.16850599 -0.05398648 0.29581921 0.26368523 -455.4328 0 1644100 -455.4328 -455.4328 0.019086944 -0.31727442 0.29500349 0.079531765 -455.4328 0 1644200 -455.4328 -455.4328 -0.0035591043 -0.023089088 -0.039350257 0.051762033 -455.4328 0 1644300 -455.4328 -455.4328 -0.0013997694 -0.00054231865 -0.0023954961 -0.0012614935 -455.4328 0 1644400 -455.4328 -455.4328 3.4993403e-06 3.4061802e-05 4.2515079e-06 -2.7815289e-05 -455.4328 0 1644500 -455.4328 -455.4328 7.4092321e-09 -8.0815172e-09 6.8877775e-08 -3.8568562e-08 -455.4328 0 1644508 -455.4328 -455.4328 3.5810384e-08 1.2647476e-07 -3.7842731e-08 1.8799119e-08 -455.4328 0 Loop time of 11.8024 on 1 procs for 1144 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 = -455.423013274 -455.432803209 -455.432803209 Force two-norm initial, final = 1.9854 1.15298e-10 Force max component initial, final = 1.84892 1.03643e-10 Final line search alpha, max atom move = 1 1.03643e-10 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.026 | 10.026 | 10.026 | 0.0 | 84.95 Neigh | 0.31853 | 0.31853 | 0.31853 | 0.0 | 2.70 Comm | 0.36768 | 0.36768 | 0.36768 | 0.0 | 3.12 Output | 0.020909 | 0.020909 | 0.020909 | 0.0 | 0.18 Modify | 0.0023699 | 0.0023699 | 0.0023699 | 0.0 | 0.02 Other | | 1.067 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644508 -455.25256 -455.25256 607.25467 -300.10177 -30.33709 2152.2029 -455.25256 0 1644600 -455.26218 -455.26218 35.911165 153.55648 -73.77659 27.953606 -455.26218 0 1644700 -455.26223 -455.26223 -2.5431431 -4.6491677 -4.6126552 1.6323937 -455.26223 0 1644800 -455.26223 -455.26223 -1.2049939 -2.9127203 -0.47333409 -0.22892734 -455.26223 0 1644900 -455.26223 -455.26223 -0.77983493 -0.80979264 -0.61451074 -0.91520142 -455.26223 0 1645000 -455.26223 -455.26223 -0.0051611655 -0.082323844 0.20251387 -0.13567352 -455.26223 0 1645100 -455.26223 -455.26223 0.0014318954 0.0011091383 0.0014090168 0.0017775309 -455.26223 0 1645200 -455.26223 -455.26223 1.0755688e-05 2.6090743e-06 2.1836647e-05 7.8213415e-06 -455.26223 0 1645300 -455.26223 -455.26223 -4.726354e-08 -8.312952e-08 -1.730047e-08 -4.1360629e-08 -455.26223 0 1645347 -455.26223 -455.26223 2.5586624e-08 3.4226072e-08 2.6538571e-08 1.599523e-08 -455.26223 0 Loop time of 8.68855 on 1 procs for 839 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 = -455.252560405 -455.262233312 -455.262233312 Force two-norm initial, final = 1.85769 3.97338e-11 Force max component initial, final = 1.76335 2.80621e-11 Final line search alpha, max atom move = 1 2.80621e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2608 | 7.2608 | 7.2608 | 0.0 | 83.57 Neigh | 0.33581 | 0.33581 | 0.33581 | 0.0 | 3.86 Comm | 0.19406 | 0.19406 | 0.19406 | 0.0 | 2.23 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.023322 | 0.023322 | 0.023322 | 0.0 | 0.27 Other | | 0.8742 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645347 -455.11298 -455.11298 383.89876 -522.55188 -70.258283 1744.5065 -455.11298 0 1645400 -455.1188 -455.1188 -28.710279 -47.17622 -30.188301 -8.7663166 -455.1188 0 1645500 -455.11901 -455.11901 1.481088 4.2102559 9.8698699 -9.6368619 -455.11901 0 1645600 -455.11901 -455.11901 7.6725144 11.489376 1.1308996 10.397268 -455.11901 0 1645700 -455.11902 -455.11902 -0.47408027 0.79605245 -0.094492745 -2.1238005 -455.11902 0 1645800 -455.11902 -455.11902 0.046040089 0.11516326 0.11653365 -0.093576645 -455.11902 0 1645900 -455.11902 -455.11902 0.0092707381 -0.01558698 -0.024615184 0.068014378 -455.11902 0 1646000 -455.11902 -455.11902 0.0015269834 -0.0041374813 0.013867023 -0.0051485915 -455.11902 0 1646100 -455.11902 -455.11902 -8.6015554e-06 2.2012593e-05 2.415083e-05 -7.1968089e-05 -455.11902 0 1646128 -455.11902 -455.11902 -1.4693849e-07 1.2062647e-06 1.1950644e-06 -2.8421447e-06 -455.11902 0 Loop time of 8.35043 on 1 procs for 781 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 = -455.112980824 -455.119016854 -455.119016854 Force two-norm initial, final = 1.5566 7.23975e-09 Force max component initial, final = 1.43014 2.32976e-09 Final line search alpha, max atom move = 1 2.32976e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8173 | 6.8173 | 6.8173 | 0.0 | 81.64 Neigh | 0.59026 | 0.59026 | 0.59026 | 0.0 | 7.07 Comm | 0.30517 | 0.30517 | 0.30517 | 0.0 | 3.65 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.001652 | 0.001652 | 0.001652 | 0.0 | 0.02 Other | | 0.6357 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4786 ave 4786 max 4786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24983 ave 24983 max 24983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24983 Ave neighs/atom = 215.371 Neighbor list builds = 112 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646128 -454.99796 -454.99796 262.26093 -477.74325 -100.2183 1364.7443 -454.99796 0 1646200 -455.00152 -455.00152 -8.8570582 -24.462038 1.8970237 -4.0061603 -455.00152 0 1646300 -455.00156 -455.00156 1.3096572 -0.99345106 1.0012124 3.9212102 -455.00156 0 1646400 -455.00156 -455.00156 0.39845303 0.76424235 -0.06618049 0.49729723 -455.00156 0 1646500 -455.00156 -455.00156 0.001743967 0.0095159151 -0.008869643 0.0045856289 -455.00156 0 1646600 -455.00156 -455.00156 0.0054310858 0.0006031336 0.0077764847 0.0079136391 -455.00156 0 1646700 -455.00156 -455.00156 4.2774365e-06 -3.5980394e-06 1.4196652e-05 2.2336964e-06 -455.00156 0 1646800 -455.00156 -455.00156 -3.3253308e-08 2.4047775e-07 -2.5826941e-07 -8.1968269e-08 -455.00156 0 1646885 -455.00156 -455.00156 -8.9673768e-09 -6.4549818e-08 1.1842028e-07 -8.0772596e-08 -455.00156 0 Loop time of 7.76029 on 1 procs for 757 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 = -454.997957279 -455.001560606 -455.001560606 Force two-norm initial, final = 1.23959 1.29499e-10 Force max component initial, final = 1.11917 9.71268e-11 Final line search alpha, max atom move = 1 9.71268e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5355 | 6.5355 | 6.5355 | 0.0 | 84.22 Neigh | 0.37087 | 0.37087 | 0.37087 | 0.0 | 4.78 Comm | 0.2047 | 0.2047 | 0.2047 | 0.0 | 2.64 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.00 Modify | 0.038482 | 0.038482 | 0.038482 | 0.0 | 0.50 Other | | 0.6104 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24975 Ave neighs/atom = 215.302 Neighbor list builds = 67 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646885 -454.90914 -454.90914 201.7282 -372.98991 -72.705233 1050.8797 -454.90914 0 1646900 -454.91095 -454.91095 6.3087472 33.108099 34.210977 -48.392835 -454.91095 0 1647000 -454.91127 -454.91127 2.3397799 -3.1895803 5.8344567 4.3744634 -454.91127 0 1647100 -454.91127 -454.91127 -0.09907868 0.1564765 -0.039984792 -0.41372774 -454.91127 0 1647200 -454.91127 -454.91127 0.40159878 0.46588037 0.41047169 0.32844427 -454.91127 0 1647300 -454.91127 -454.91127 -0.0061102904 -0.0080734876 -0.0091149961 -0.0011423874 -454.91127 0 1647400 -454.91127 -454.91127 -1.834184e-05 -2.3085089e-05 -1.6294091e-05 -1.5646339e-05 -454.91127 0 1647500 -454.91127 -454.91127 -6.009664e-09 -2.4324973e-08 2.352628e-08 -1.7230299e-08 -454.91127 0 1647562 -454.91127 -454.91127 3.167566e-10 5.9942829e-08 -6.5295172e-09 -5.2463042e-08 -454.91127 0 Loop time of 7.07158 on 1 procs for 677 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 = -454.909139609 -454.911270389 -454.911270389 Force two-norm initial, final = 0.955432 7.19916e-11 Force max component initial, final = 0.861957 4.91792e-11 Final line search alpha, max atom move = 1 4.91792e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1405 | 6.1405 | 6.1405 | 0.0 | 86.83 Neigh | 0.27162 | 0.27162 | 0.27162 | 0.0 | 3.84 Comm | 0.21164 | 0.21164 | 0.21164 | 0.0 | 2.99 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.0013669 | 0.0013669 | 0.0013669 | 0.0 | 0.02 Other | | 0.4462 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647562 -454.84849 -454.84849 137.83301 -255.54689 -49.597455 718.64338 -454.84849 0 1647600 -454.84945 -454.84945 9.2024246 29.923527 12.026477 -14.342729 -454.84945 0 1647700 -454.84949 -454.84949 0.50280419 0.32451368 -0.18031265 1.3642115 -454.84949 0 1647800 -454.84949 -454.84949 0.19023155 0.061809379 -0.02762974 0.53651502 -454.84949 0 1647900 -454.84949 -454.84949 0.012778173 0.022055369 -0.0045669778 0.020846129 -454.84949 0 1647943 -454.84949 -454.84949 0.0090281226 0.0072473993 0.0065187111 0.013318257 -454.84949 0 Loop time of 4.02214 on 1 procs for 381 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 = -454.848486515 -454.849490312 -454.849490312 Force two-norm initial, final = 0.653583 1.35825e-05 Force max component initial, final = 0.589543 1.09253e-05 Final line search alpha, max atom move = 1 1.09253e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3506 | 3.3506 | 3.3506 | 0.0 | 83.30 Neigh | 0.2287 | 0.2287 | 0.2287 | 0.0 | 5.69 Comm | 0.16302 | 0.16302 | 0.16302 | 0.0 | 4.05 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.02 Other | | 0.2789 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647943 -454.81673 -454.81673 72.225364 -130.66746 -29.413822 376.75738 -454.81673 0 1648000 -454.81701 -454.81701 -3.849582 -0.54475382 0.49830167 -11.502294 -454.81701 0 1648100 -454.81701 -454.81701 1.0879484 1.686988 0.35102337 1.2258339 -454.81701 0 1648200 -454.81701 -454.81701 -0.30156357 -0.59554328 0.30942331 -0.61857073 -454.81701 0 1648300 -454.81701 -454.81701 -0.0014940438 0.012270942 0.013745551 -0.030498624 -454.81701 0 1648390 -454.81701 -454.81701 -0.00017719306 -0.00032555471 -0.00046000371 0.00025397923 -454.81701 0 Loop time of 4.45964 on 1 procs for 447 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 = -454.816725997 -454.81701478 -454.81701478 Force two-norm initial, final = 0.342546 2.46083e-06 Force max component initial, final = 0.309109 5.76573e-07 Final line search alpha, max atom move = 1 5.76573e-07 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6094 | 3.6094 | 3.6094 | 0.0 | 80.94 Neigh | 0.15608 | 0.15608 | 0.15608 | 0.0 | 3.50 Comm | 0.23285 | 0.23285 | 0.23285 | 0.0 | 5.22 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.02 Other | | 0.4602 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24958 ave 24958 max 24958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24958 Ave neighs/atom = 215.155 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648390 -454.8142 -454.8142 6.2179852 -2.9565248 -10.826298 32.436779 -454.8142 0 1648400 -454.81421 -454.81421 5.9904984 11.627128 6.4410828 -0.09671548 -454.81421 0 1648500 -454.81422 -454.81422 -1.4200418 -3.8326949 1.5798626 -2.0072932 -454.81422 0 1648582 -454.81422 -454.81422 -0.055955594 0.012083698 -0.040459655 -0.13949082 -454.81422 0 Loop time of 1.97884 on 1 procs for 192 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 = -454.814198162 -454.814217277 -454.814217277 Force two-norm initial, final = 0.0379157 0.00013623 Force max component initial, final = 0.0266142 0.000114451 Final line search alpha, max atom move = 1 0.000114451 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7191 | 1.7191 | 1.7191 | 0.0 | 86.87 Neigh | 0.059459 | 0.059459 | 0.059459 | 0.0 | 3.00 Comm | 0.031649 | 0.031649 | 0.031649 | 0.0 | 1.60 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.00 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.02 Other | | 0.1682 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24958 ave 24958 max 24958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24958 Ave neighs/atom = 215.155 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648582 -454.84091 -454.84091 -59.055241 123.48458 7.4106565 -308.06096 -454.84091 0 1648600 -454.84108 -454.84108 45.475749 59.602833 0.79464903 76.029766 -454.84108 0 1648700 -454.84112 -454.84112 -0.075506153 -0.11434853 -0.61687903 0.5047091 -454.84112 0 1648800 -454.84112 -454.84112 -0.21467777 -0.059285738 -0.1698031 -0.41494449 -454.84112 0 1648900 -454.84112 -454.84112 0.15932088 0.15009301 0.17213429 0.15573536 -454.84112 0 1649000 -454.84112 -454.84112 -0.0044674992 0.0013632969 0.0033369513 -0.018102746 -454.84112 0 1649027 -454.84112 -454.84112 -0.00022435227 -0.00011164149 -0.00051217154 -4.9243778e-05 -454.84112 0 Loop time of 4.50244 on 1 procs for 445 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 = -454.84091411 -454.841116114 -454.841116114 Force two-norm initial, final = 0.284296 2.35757e-06 Force max component initial, final = 0.252764 4.9514e-07 Final line search alpha, max atom move = 1 4.9514e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5625 | 3.5625 | 3.5625 | 0.0 | 79.12 Neigh | 0.16283 | 0.16283 | 0.16283 | 0.0 | 3.62 Comm | 0.1853 | 0.1853 | 0.1853 | 0.0 | 4.12 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.03 Other | | 0.5905 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649027 -454.89656 -454.89656 -122.335 244.6717 26.645429 -638.32213 -454.89656 0 1649100 -454.89735 -454.89735 -21.162958 -28.267222 -44.222321 9.0006691 -454.89735 0 1649200 -454.89738 -454.89738 0.096496276 0.82071261 0.033313902 -0.56453768 -454.89738 0 1649300 -454.89738 -454.89738 -0.45309588 0.035263903 0.1180703 -1.5126219 -454.89738 0 1649400 -454.89738 -454.89738 0.016548775 0.023400581 -0.025165809 0.051411552 -454.89738 0 1649500 -454.89738 -454.89738 -9.1603288e-05 -0.0064436431 -0.0011901515 0.0073589847 -454.89738 0 1649600 -454.89738 -454.89738 -1.6791769e-05 0.00046335954 -0.00042260174 -9.1133107e-05 -454.89738 0 1649660 -454.89738 -454.89738 1.0366604e-05 8.8429096e-06 1.140549e-05 1.0851412e-05 -454.89738 0 Loop time of 6.65833 on 1 procs for 633 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 = -454.896558032 -454.897379421 -454.897379421 Force two-norm initial, final = 0.584625 2.34455e-08 Force max component initial, final = 0.523717 9.35707e-09 Final line search alpha, max atom move = 1 9.35707e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1447 | 5.1447 | 5.1447 | 0.0 | 77.27 Neigh | 0.42354 | 0.42354 | 0.42354 | 0.0 | 6.36 Comm | 0.38035 | 0.38035 | 0.38035 | 0.0 | 5.71 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0012488 | 0.0012488 | 0.0012488 | 0.0 | 0.02 Other | | 0.7082 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24963 ave 24963 max 24963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24963 Ave neighs/atom = 215.198 Neighbor list builds = 86 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649660 -454.98043 -454.98043 -182.63617 356.65105 48.018889 -952.57844 -454.98043 0 1649700 -454.98213 -454.98213 -43.960497 -77.764117 -6.184261 -47.933114 -454.98213 0 1649800 -454.98227 -454.98227 -4.730159 -0.38712034 -15.971319 2.1679626 -454.98227 0 1649900 -454.98227 -454.98227 -1.075509 -2.5189474 3.9539537 -4.6615334 -454.98227 0 1650000 -454.98227 -454.98227 0.55322079 1.7355718 0.3341849 -0.41009432 -454.98227 0 1650100 -454.98227 -454.98227 -0.14931114 -0.17868573 -0.060173601 -0.20907408 -454.98227 0 1650200 -454.98227 -454.98227 -0.053590416 -0.060554132 -0.077077403 -0.023139713 -454.98227 0 1650300 -454.98227 -454.98227 0.039007692 0.070546745 0.0024468341 0.044029496 -454.98227 0 1650315 -454.98227 -454.98227 0.02165225 0.014546059 0.026555402 0.023855289 -454.98227 0 Loop time of 6.58011 on 1 procs for 655 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 = -454.980432049 -454.982269619 -454.982269619 Force two-norm initial, final = 0.870114 3.56914e-05 Force max component initial, final = 0.781472 2.17831e-05 Final line search alpha, max atom move = 1 2.17831e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3227 | 5.3227 | 5.3227 | 0.0 | 80.89 Neigh | 0.42449 | 0.42449 | 0.42449 | 0.0 | 6.45 Comm | 0.29569 | 0.29569 | 0.29569 | 0.0 | 4.49 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0013134 | 0.0013134 | 0.0013134 | 0.0 | 0.02 Other | | 0.5357 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650315 -455.09206 -455.09206 -430.01727 254.80179 58.542256 -1603.3959 -455.09206 0 1650400 -455.09642 -455.09642 17.845627 2.1181781 -91.511016 142.92972 -455.09642 0 1650500 -455.09649 -455.09649 -8.5548835 2.079954 -31.732284 3.9876798 -455.09649 0 1650600 -455.0965 -455.0965 -0.40333908 -0.27976628 -0.3627259 -0.56752505 -455.0965 0 1650700 -455.0965 -455.0965 0.12553894 0.20911598 0.12252805 0.044972776 -455.0965 0 1650763 -455.0965 -455.0965 -6.6263717e-05 -6.2383105e-05 -5.6763787e-05 -7.964426e-05 -455.0965 0 Loop time of 4.59933 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 = -455.092058577 -455.096496152 -455.096496152 Force two-norm initial, final = 1.37549 1.12236e-07 Force max component initial, final = 1.31519 6.53314e-08 Final line search alpha, max atom move = 1 6.53314e-08 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6249 | 3.6249 | 3.6249 | 0.0 | 78.81 Neigh | 0.51074 | 0.51074 | 0.51074 | 0.0 | 11.10 Comm | 0.069364 | 0.069364 | 0.069364 | 0.0 | 1.51 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.02 Other | | 0.3932 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650763 -455.23498 -455.23498 -431.33775 423.87999 95.310616 -1813.2039 -455.23498 0 1650800 -455.24033 -455.24033 76.778889 39.808342 -57.26172 247.79005 -455.24033 0 1650900 -455.24109 -455.24109 -3.3685745 25.199927 6.6235716 -41.929222 -455.24109 0 1651000 -455.24118 -455.24118 -3.5567702 -12.498004 3.3268878 -1.4991941 -455.24118 0 1651100 -455.24118 -455.24118 -5.0445835 -7.8405956 -2.7190856 -4.5740694 -455.24118 0 1651200 -455.24119 -455.24119 2.417425 1.0924259 4.3348069 1.8250423 -455.24119 0 1651300 -455.24119 -455.24119 -0.56495841 -0.85117351 -0.40134384 -0.44235789 -455.24119 0 1651400 -455.24119 -455.24119 0.12775413 0.13698038 0.05594481 0.19033721 -455.24119 0 1651500 -455.24119 -455.24119 -0.003508308 -0.039137414 -0.05500944 0.08362193 -455.24119 0 1651600 -455.24119 -455.24119 -4.9109817e-05 -0.00013286131 -9.7787039e-05 8.3318902e-05 -455.24119 0 1651700 -455.24119 -455.24119 1.7973756e-08 1.3922172e-08 2.198772e-08 1.8011378e-08 -455.24119 0 1651800 -455.24119 -455.24119 1.7368044e-08 1.4808828e-08 -7.9646442e-09 4.5259947e-08 -455.24119 0 1651900 -455.24119 -455.24119 -3.205635e-09 6.4835104e-09 1.964199e-09 -1.8064614e-08 -455.24119 0 1651952 -455.24119 -455.24119 -5.5952053e-09 -7.9148355e-10 -1.3156895e-08 -2.8372374e-09 -455.24119 0 Loop time of 12.2611 on 1 procs for 1189 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.234977862 -455.241188441 -455.241188441 Force two-norm initial, final = 1.58205 1.13974e-11 Force max component initial, final = 1.48679 1.07847e-11 Final line search alpha, max atom move = 1 1.07847e-11 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.64 | 9.64 | 9.64 | 0.0 | 78.62 Neigh | 1.09 | 1.09 | 1.09 | 0.0 | 8.89 Comm | 0.55365 | 0.55365 | 0.55365 | 0.0 | 4.52 Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.00 Modify | 0.02285 | 0.02285 | 0.02285 | 0.0 | 0.19 Other | | 0.9541 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24989 ave 24989 max 24989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24989 Ave neighs/atom = 215.422 Neighbor list builds = 238 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651952 -455.40644 -455.40644 -427.59267 412.99354 130.60522 -1826.3768 -455.40644 0 1652000 -455.41296 -455.41296 -114.88882 1.2602526 -257.66865 -88.258048 -455.41296 0 1652100 -455.41335 -455.41335 -66.590365 -42.603246 -80.232214 -76.935637 -455.41335 0 1652200 -455.41336 -455.41336 6.9705451 12.358572 2.7284188 5.8246442 -455.41336 0 1652300 -455.41336 -455.41336 0.022114208 -0.30198449 0.38679175 -0.018464642 -455.41336 0 1652400 -455.41336 -455.41336 0.014855419 -0.058168888 -0.14188583 0.24462098 -455.41336 0 1652500 -455.41336 -455.41336 -0.018974009 0.028248267 -0.019946611 -0.065223681 -455.41336 0 1652586 -455.41336 -455.41336 -0.058695556 -0.086500473 -0.040872636 -0.04871356 -455.41336 0 Loop time of 6.36685 on 1 procs for 634 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 = -455.406438309 -455.413357177 -455.413357177 Force two-norm initial, final = 1.60737 8.89789e-05 Force max component initial, final = 1.49703 7.08693e-05 Final line search alpha, max atom move = 1 7.08693e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.089 | 5.089 | 5.089 | 0.0 | 79.93 Neigh | 0.43706 | 0.43706 | 0.43706 | 0.0 | 6.86 Comm | 0.23842 | 0.23842 | 0.23842 | 0.0 | 3.74 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.021633 | 0.021633 | 0.021633 | 0.0 | 0.34 Other | | 0.5805 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 90 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652586 -455.6 -455.6 -473.44707 415.33391 174.3576 -2010.0327 -455.6 0 1652600 -455.60682 -455.60682 172.9786 687.50199 -231.73366 63.167472 -455.60682 0 1652700 -455.60857 -455.60857 -1.1626 24.584253 -22.532707 -5.5393452 -455.60857 0 1652800 -455.60861 -455.60861 -0.30362671 0.44262002 -0.21171911 -1.141781 -455.60861 0 1652900 -455.60861 -455.60861 0.54855264 1.0536234 0.32647305 0.26556143 -455.60861 0 1653000 -455.60861 -455.60861 -0.22395899 0.0094473092 -1.0121154 0.33079107 -455.60861 0 1653100 -455.60861 -455.60861 0.11076623 0.10101155 0.13375064 0.097536501 -455.60861 0 1653200 -455.60861 -455.60861 -0.0029967904 -0.058790964 0.20652193 -0.15672134 -455.60861 0 1653300 -455.60861 -455.60861 0.011271436 0.0094145675 0.0061530421 0.018246697 -455.60861 0 1653400 -455.60861 -455.60861 -0.00034087641 -0.00044393351 -0.00037057309 -0.00020812263 -455.60861 0 1653500 -455.60861 -455.60861 -4.7902122e-07 -3.658939e-07 -6.5997036e-07 -4.111994e-07 -455.60861 0 1653571 -455.60861 -455.60861 3.4933667e-08 5.1688786e-09 2.6312552e-08 7.331957e-08 -455.60861 0 Loop time of 9.57952 on 1 procs for 985 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.600004091 -455.608610763 -455.608610763 Force two-norm initial, final = 1.7653 6.64057e-11 Force max component initial, final = 1.64703 6.00856e-11 Final line search alpha, max atom move = 1 6.00856e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2743 | 8.2743 | 8.2743 | 0.0 | 86.38 Neigh | 0.40265 | 0.40265 | 0.40265 | 0.0 | 4.20 Comm | 0.21437 | 0.21437 | 0.21437 | 0.0 | 2.24 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.0019379 | 0.0019379 | 0.0019379 | 0.0 | 0.02 Other | | 0.6858 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653571 -455.80911 -455.80911 -435.74817 560.61912 236.45286 -2104.3165 -455.80911 0 1653600 -455.81797 -455.81797 -8.200758 -40.146334 75.27347 -59.72941 -455.81797 0 1653700 -455.81886 -455.81886 5.6064845 3.7703442 0.37856213 12.670547 -455.81886 0 1653800 -455.81887 -455.81887 0.1981904 -3.2194755 2.8761427 0.937904 -455.81887 0 1653900 -455.81887 -455.81887 0.58788644 0.55827289 -1.8670225 3.0724089 -455.81887 0 1654000 -455.81887 -455.81887 0.11641018 0.086745249 0.12285928 0.13962601 -455.81887 0 1654100 -455.81887 -455.81887 -0.0024460932 -0.12528235 0.087385522 0.030558546 -455.81887 0 1654200 -455.81887 -455.81887 0.00061982624 0.0077582054 -0.0081557091 0.0022569824 -455.81887 0 1654254 -455.81887 -455.81887 0.0014902872 0.0036739922 -0.0010910525 0.0018879219 -455.81887 0 Loop time of 6.95156 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 = -455.809114839 -455.818872212 -455.818872212 Force two-norm initial, final = 1.87598 3.99275e-06 Force max component initial, final = 1.72369 3.00779e-06 Final line search alpha, max atom move = 1 3.00779e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.641 | 5.641 | 5.641 | 0.0 | 81.15 Neigh | 0.53918 | 0.53918 | 0.53918 | 0.0 | 7.76 Comm | 0.19738 | 0.19738 | 0.19738 | 0.0 | 2.84 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.0014138 | 0.0014138 | 0.0014138 | 0.0 | 0.02 Other | | 0.5722 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 110 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654254 -456.02652 -456.02652 -509.41383 448.51017 187.17615 -2163.9278 -456.02652 0 1654300 -456.0366 -456.0366 -0.81952287 -22.686085 117.29812 -97.070606 -456.0366 0 1654400 -456.03715 -456.03715 19.480944 23.920936 25.022233 9.4996632 -456.03715 0 1654500 -456.03717 -456.03717 0.17006306 -1.1859239 -1.2531063 2.9492194 -456.03717 0 1654600 -456.03717 -456.03717 1.8060544 1.4930917 1.5684466 2.3566248 -456.03717 0 1654700 -456.03717 -456.03717 2.170279 2.5656484 1.8655698 2.0796186 -456.03717 0 1654800 -456.03717 -456.03717 0.12645397 0.02220712 0.62958902 -0.27243423 -456.03717 0 1654900 -456.03717 -456.03717 0.29798016 0.069656136 0.29088817 0.53339619 -456.03717 0 1655000 -456.03717 -456.03717 0.015111684 0.077637244 -0.047369088 0.015066895 -456.03717 0 1655057 -456.03717 -456.03717 -0.00059999197 0.0032625481 -0.0037616826 -0.0013008414 -456.03717 0 Loop time of 7.98395 on 1 procs for 803 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 = -456.026522183 -456.03716758 -456.03716758 Force two-norm initial, final = 1.90341 9.34774e-06 Force max component initial, final = 1.77194 3.07928e-06 Final line search alpha, max atom move = 1 3.07928e-06 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5352 | 6.5352 | 6.5352 | 0.0 | 81.85 Neigh | 0.48873 | 0.48873 | 0.48873 | 0.0 | 6.12 Comm | 0.22302 | 0.22302 | 0.22302 | 0.0 | 2.79 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0016243 | 0.0016243 | 0.0016243 | 0.0 | 0.02 Other | | 0.7351 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 104 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655057 -456.24376 -456.24376 -470.62379 378.18158 312.56509 -2102.618 -456.24376 0 1655100 -456.25355 -456.25355 41.679507 191.74026 -38.935502 -27.766236 -456.25355 0 1655200 -456.25412 -456.25412 -33.354671 -27.133274 -86.191291 13.260552 -456.25412 0 1655300 -456.25414 -456.25414 -3.7742483 -3.4265888 -7.5973356 -0.29882067 -456.25414 0 1655400 -456.25414 -456.25414 0.74549639 1.0612703 0.38702095 0.78819795 -456.25414 0 1655500 -456.25414 -456.25414 0.0056352015 -0.33138399 0.25400128 0.094288316 -456.25414 0 1655600 -456.25414 -456.25414 -0.035474174 0.013704709 -0.037343103 -0.082784128 -456.25414 0 1655662 -456.25414 -456.25414 0.00011504169 -0.0081727031 0.0076525197 0.00086530848 -456.25414 0 Loop time of 6.12209 on 1 procs for 605 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 = -456.243755798 -456.254137131 -456.254137131 Force two-norm initial, final = 1.85423 1.25881e-05 Force max component initial, final = 1.72112 6.68634e-06 Final line search alpha, max atom move = 1 6.68634e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0188 | 5.0188 | 5.0188 | 0.0 | 81.98 Neigh | 0.41989 | 0.41989 | 0.41989 | 0.0 | 6.86 Comm | 0.17994 | 0.17994 | 0.17994 | 0.0 | 2.94 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.00 Modify | 0.038005 | 0.038005 | 0.038005 | 0.0 | 0.62 Other | | 0.4652 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 100 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655662 -456.44952 -456.44952 -442.24883 230.7127 394.52449 -1951.9837 -456.44952 0 1655700 -456.45782 -456.45782 -4.5905319 94.189312 10.268021 -118.22893 -456.45782 0 1655800 -456.45867 -456.45867 88.003229 49.444078 82.962744 131.60287 -456.45867 0 1655900 -456.45875 -456.45875 -5.689272 -7.8001875 2.6087103 -11.876339 -456.45875 0 1656000 -456.45876 -456.45876 2.5647118 -1.4970569 1.9537962 7.237396 -456.45876 0 1656100 -456.45876 -456.45876 -0.64109219 -2.5037763 -0.91960954 1.5001093 -456.45876 0 1656200 -456.45876 -456.45876 0.28726804 0.7097084 -0.66818623 0.82028194 -456.45876 0 1656300 -456.45876 -456.45876 0.014088645 0.15053642 -0.14951073 0.041240248 -456.45876 0 1656400 -456.45876 -456.45876 -0.01561361 -0.0027176232 -0.0045694982 -0.039553708 -456.45876 0 1656500 -456.45876 -456.45876 -0.00043677458 -0.000188349 0.00031948942 -0.0014414641 -456.45876 0 1656600 -456.45876 -456.45876 -6.2340444e-05 -9.2089583e-05 -0.00011445855 1.9526804e-05 -456.45876 0 1656700 -456.45876 -456.45876 -1.5115616e-06 1.0359765e-06 -2.7878904e-06 -2.782771e-06 -456.45876 0 1656782 -456.45876 -456.45876 1.0578543e-07 -7.759317e-08 -2.9209507e-07 6.8704452e-07 -456.45876 0 Loop time of 11.6992 on 1 procs for 1120 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.449522313 -456.458758698 -456.458758698 Force two-norm initial, final = 1.72329 6.32403e-10 Force max component initial, final = 1.5973 5.62333e-10 Final line search alpha, max atom move = 1 5.62333e-10 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1512 | 9.1512 | 9.1512 | 0.0 | 78.22 Neigh | 1.1128 | 1.1128 | 1.1128 | 0.0 | 9.51 Comm | 0.40834 | 0.40834 | 0.40834 | 0.0 | 3.49 Output | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.00 Modify | 0.0021763 | 0.0021763 | 0.0021763 | 0.0 | 0.02 Other | | 1.024 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4786 ave 4786 max 4786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 255 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656782 -456.63111 -456.63111 -357.21747 70.004118 547.8766 -1689.5331 -456.63111 0 1656800 -456.637 -456.637 -130.15287 -217.19321 -73.858096 -99.407307 -456.637 0 1656900 -456.63825 -456.63825 18.371166 13.971392 20.506346 20.635759 -456.63825 0 1657000 -456.63825 -456.63825 0.28098876 0.49432579 3.3757383 -3.0270978 -456.63825 0 1657100 -456.63825 -456.63825 -2.3997687 0.95120743 -2.41793 -5.7325835 -456.63825 0 1657200 -456.63826 -456.63826 -1.0361451 -0.6400701 -1.2965199 -1.1718453 -456.63826 0 1657229 -456.63826 -456.63826 0.0099173312 0.11006461 0.077698691 -0.15801131 -456.63826 0 Loop time of 4.63172 on 1 procs for 447 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 = -456.631110412 -456.638255191 -456.638255191 Force two-norm initial, final = 1.52605 0.000195673 Force max component initial, final = 1.38214 0.000129293 Final line search alpha, max atom move = 1 0.000129293 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5992 | 3.5992 | 3.5992 | 0.0 | 77.71 Neigh | 0.41721 | 0.41721 | 0.41721 | 0.0 | 9.01 Comm | 0.2082 | 0.2082 | 0.2082 | 0.0 | 4.50 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.02 Other | | 0.406 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657229 -456.77785 -456.77785 -159.47674 61.860967 658.00877 -1198.3 -456.77785 0 1657300 -456.78198 -456.78198 -33.073463 -30.193664 -59.896664 -9.1300623 -456.78198 0 1657400 -456.78211 -456.78211 26.424382 46.470022 14.006099 18.797024 -456.78211 0 1657500 -456.78212 -456.78212 -1.722826 -0.36157677 -2.2939951 -2.5129061 -456.78212 0 1657600 -456.78212 -456.78212 0.19190671 -0.040964688 -0.56898541 1.1856702 -456.78212 0 1657700 -456.78212 -456.78212 0.24827175 0.38967674 0.23252435 0.12261416 -456.78212 0 1657800 -456.78212 -456.78212 0.018342208 0.00045566605 0.063811615 -0.0092406568 -456.78212 0 1657900 -456.78212 -456.78212 -0.0084574894 0.0013170753 -0.0022562982 -0.024433245 -456.78212 0 1657908 -456.78212 -456.78212 -0.0033049313 -0.0010538357 -0.011433351 0.0025723923 -456.78212 0 Loop time of 6.81225 on 1 procs for 679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.77785173 -456.782118172 -456.782118172 Force two-norm initial, final = 1.17744 1.17898e-05 Force max component initial, final = 0.980056 9.34772e-06 Final line search alpha, max atom move = 1 9.34772e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6531 | 5.6531 | 5.6531 | 0.0 | 82.98 Neigh | 0.44413 | 0.44413 | 0.44413 | 0.0 | 6.52 Comm | 0.13896 | 0.13896 | 0.13896 | 0.0 | 2.04 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0013456 | 0.0013456 | 0.0013456 | 0.0 | 0.02 Other | | 0.5745 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 94 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657908 -456.88328 -456.88328 13.617281 34.963102 784.16216 -778.27342 -456.88328 0 1658000 -456.88524 -456.88524 -51.523468 -96.596554 -49.751899 -8.2219513 -456.88524 0 1658100 -456.88525 -456.88525 -0.49498961 -0.75456221 -1.9516647 1.2212581 -456.88525 0 1658200 -456.88526 -456.88526 0.88456245 0.60106077 0.59265385 1.4599727 -456.88526 0 1658300 -456.88526 -456.88526 0.080431581 0.37334951 0.50660357 -0.63865834 -456.88526 0 1658400 -456.88526 -456.88526 0.108911 0.080510465 0.15763764 0.088584878 -456.88526 0 1658500 -456.88526 -456.88526 0.078637884 0.1385045 -0.07223715 0.1696463 -456.88526 0 1658600 -456.88526 -456.88526 0.091351128 0.3314964 0.13512328 -0.1925663 -456.88526 0 1658700 -456.88526 -456.88526 -0.002944485 -0.0027330509 -0.0030085489 -0.0030918552 -456.88526 0 1658800 -456.88526 -456.88526 5.9272661e-07 -2.0804147e-06 4.9252201e-06 -1.0666256e-06 -456.88526 0 1658900 -456.88526 -456.88526 1.4819778e-08 1.937942e-08 1.6530976e-08 8.548939e-09 -456.88526 0 1659000 -456.88526 -456.88526 2.9630659e-09 2.4437742e-09 5.2251273e-09 1.2202961e-09 -456.88526 0 1659019 -456.88526 -456.88526 -7.9260938e-09 -9.4622079e-09 -9.6905457e-09 -4.625528e-09 -456.88526 0 Loop time of 10.6278 on 1 procs for 1111 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 = -456.883281078 -456.885255471 -456.885255471 Force two-norm initial, final = 0.93791 1.26025e-11 Force max component initial, final = 0.641256 7.92249e-12 Final line search alpha, max atom move = 1 7.92249e-12 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9278 | 8.9278 | 8.9278 | 0.0 | 84.00 Neigh | 0.31308 | 0.31308 | 0.31308 | 0.0 | 2.95 Comm | 0.32544 | 0.32544 | 0.32544 | 0.0 | 3.06 Output | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.00 Modify | 0.0022235 | 0.0022235 | 0.0022235 | 0.0 | 0.02 Other | | 1.059 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659019 -456.9451 -456.9451 -31.148593 -439.3935 805.78336 -459.83563 -456.9451 0 1659100 -456.94587 -456.94587 -1.8857144 -0.42010219 -3.0013322 -2.2357088 -456.94587 0 1659200 -456.94588 -456.94588 0.0059659698 0.063677797 0.043491368 -0.089271255 -456.94588 0 1659300 -456.94588 -456.94588 0.012484278 0.010991791 0.012773898 0.013687146 -456.94588 0 1659354 -456.94588 -456.94588 -0.001567288 -0.013858844 0.019464985 -0.010308006 -456.94588 0 Loop time of 3.31977 on 1 procs for 335 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 = -456.945097656 -456.945875637 -456.945875637 Force two-norm initial, final = 0.85188 2.1335e-05 Force max component initial, final = 0.658938 1.59123e-05 Final line search alpha, max atom move = 1 1.59123e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6079 | 2.6079 | 2.6079 | 0.0 | 78.56 Neigh | 0.2791 | 0.2791 | 0.2791 | 0.0 | 8.41 Comm | 0.13372 | 0.13372 | 0.13372 | 0.0 | 4.03 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.02 Other | | 0.2983 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4790 ave 4790 max 4790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659354 -456.96187 -456.96187 -33.904633 -779.60143 821.43191 -143.54438 -456.96187 0 1659400 -456.96217 -456.96217 4.044532 12.693771 4.1395039 -4.6996787 -456.96217 0 1659500 -456.96218 -456.96218 -1.0068228 -3.8976827 -1.5994588 2.476673 -456.96218 0 1659600 -456.96218 -456.96218 -0.80715643 -2.7777273 -0.32535213 0.68161014 -456.96218 0 1659700 -456.96218 -456.96218 -0.46360656 -0.45855863 -0.13248928 -0.79977177 -456.96218 0 1659800 -456.96218 -456.96218 -0.10039333 -0.08279464 -0.14393037 -0.074454964 -456.96218 0 1659900 -456.96218 -456.96218 -0.000150398 8.3166295e-05 -0.00060004658 6.5686295e-05 -456.96218 0 1660000 -456.96218 -456.96218 -0.00035652557 -0.00040906854 -0.00046627997 -0.0001942282 -456.96218 0 1660100 -456.96218 -456.96218 -4.2833723e-05 -3.1168829e-05 -4.1368913e-05 -5.5963427e-05 -456.96218 0 1660171 -456.96218 -456.96218 -8.6300243e-10 -1.1251258e-09 -1.9937861e-09 5.2990462e-10 -456.96218 0 Loop time of 7.65622 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 = -456.961874049 -456.962178253 -456.962178253 Force two-norm initial, final = 0.934795 3.53321e-12 Force max component initial, final = 0.671722 1.62981e-12 Final line search alpha, max atom move = 1 1.62981e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6703 | 6.6703 | 6.6703 | 0.0 | 87.12 Neigh | 0.046527 | 0.046527 | 0.046527 | 0.0 | 0.61 Comm | 0.22932 | 0.22932 | 0.22932 | 0.0 | 3.00 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.022022 | 0.022022 | 0.022022 | 0.0 | 0.29 Other | | 0.6877 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660171 -456.94032 -456.94032 46.690565 -878.67377 823.77115 194.97431 -456.94032 0 1660200 -456.94067 -456.94067 16.072491 26.030058 23.016852 -0.82943663 -456.94067 0 1660300 -456.94068 -456.94068 0.99837869 0.44298648 -0.036416732 2.5885663 -456.94068 0 1660400 -456.94068 -456.94068 0.12284179 0.1122742 0.19350308 0.062748088 -456.94068 0 1660500 -456.94068 -456.94068 0.011924366 0.01420048 0.0096913586 0.011881259 -456.94068 0 1660551 -456.94068 -456.94068 -0.00023141074 0.0013337744 -0.00026592909 -0.0017620775 -456.94068 0 Loop time of 3.63043 on 1 procs for 380 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.940320767 -456.940682183 -456.940682183 Force two-norm initial, final = 0.999442 2.23519e-06 Force max component initial, final = 0.718518 1.44086e-06 Final line search alpha, max atom move = 1 1.44086e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1303 | 3.1303 | 3.1303 | 0.0 | 86.22 Neigh | 0.11606 | 0.11606 | 0.11606 | 0.0 | 3.20 Comm | 0.06144 | 0.06144 | 0.06144 | 0.0 | 1.69 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.02 Other | | 0.3217 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660551 -456.94795 -456.94795 -15.318303 0.59846679 19.094159 -65.647535 -456.94795 0 1660600 -456.94796 -456.94796 -3.1940785 0.41497253 -6.3623193 -3.6348888 -456.94796 0 1660700 -456.94796 -456.94796 -0.71937971 -1.1503131 -0.029911614 -0.97791444 -456.94796 0 1660800 -456.94796 -456.94796 0.18580836 0.074575744 0.20439951 0.27844981 -456.94796 0 1660900 -456.94796 -456.94796 -0.01238883 -0.0023450342 -0.021409211 -0.013412244 -456.94796 0 1661000 -456.94796 -456.94796 -1.1633905e-06 3.5861478e-06 4.0630655e-06 -1.1139385e-05 -456.94796 0 1661100 -456.94796 -456.94796 3.017017e-08 -7.7426157e-08 -1.9755255e-07 3.6548922e-07 -456.94796 0 1661153 -456.94796 -456.94796 5.9325728e-09 1.0270981e-08 1.3447804e-08 -5.9210673e-09 -456.94796 0 Loop time of 5.61413 on 1 procs for 602 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.94794689 -456.947957964 -456.947957964 Force two-norm initial, final = 0.0587931 2.2297e-11 Force max component initial, final = 0.0536833 1.09967e-11 Final line search alpha, max atom move = 1 1.09967e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8367 | 4.8367 | 4.8367 | 0.0 | 86.15 Neigh | 0.0066392 | 0.0066392 | 0.0066392 | 0.0 | 0.12 Comm | 0.14933 | 0.14933 | 0.14933 | 0.0 | 2.66 Output | 0.020645 | 0.020645 | 0.020645 | 0.0 | 0.37 Modify | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 0.02 Other | | 0.5996 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661153 -456.89924 -456.89924 41.63945 -1019.2589 731.01811 413.15918 -456.89924 0 1661200 -456.89991 -456.89991 3.354333 7.358589 0.25934017 2.4450699 -456.89991 0 1661300 -456.89992 -456.89992 -0.22077001 0.31233197 2.9793329 -3.9539749 -456.89992 0 1661400 -456.89992 -456.89992 0.26345713 0.03415905 0.25132014 0.50489219 -456.89992 0 1661500 -456.89992 -456.89992 -0.0028870894 -0.00061595255 -1.5860706e-05 -0.0080294551 -456.89992 0 1661600 -456.89992 -456.89992 1.2503661e-05 1.6394867e-05 8.4810511e-06 1.2635065e-05 -456.89992 0 1661700 -456.89992 -456.89992 3.6420977e-09 6.5255444e-09 -5.1822104e-09 9.5829593e-09 -456.89992 0 1661800 -456.89992 -456.89992 -9.9664375e-09 -9.4557085e-09 -9.0692151e-09 -1.1374389e-08 -456.89992 0 1661804 -456.89992 -456.89992 -3.8299369e-09 -3.1469489e-09 -3.1032033e-09 -5.2396586e-09 -456.89992 0 Loop time of 6.20796 on 1 procs for 651 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.899242825 -456.89992481 -456.89992481 Force two-norm initial, final = 1.08589 6.18466e-12 Force max component initial, final = 0.833492 4.28427e-12 Final line search alpha, max atom move = 1 4.28427e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0614 | 5.0614 | 5.0614 | 0.0 | 81.53 Neigh | 0.14469 | 0.14469 | 0.14469 | 0.0 | 2.33 Comm | 0.13711 | 0.13711 | 0.13711 | 0.0 | 2.21 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0012789 | 0.0012789 | 0.0012789 | 0.0 | 0.02 Other | | 0.8632 | | | 13.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661804 -456.83707 -456.83707 -56.165508 -1095.8591 524.04494 403.31765 -456.83707 0 1661900 -456.83784 -456.83784 -10.964091 -18.619795 -3.8896688 -10.382809 -456.83784 0 1662000 -456.83785 -456.83785 -1.6578653 4.8572358 -2.433529 -7.3973028 -456.83785 0 1662100 -456.83785 -456.83785 2.4125049 1.7247373 2.2627011 3.2500763 -456.83785 0 1662200 -456.83785 -456.83785 -0.63488446 -0.45677717 -1.7506067 0.3027305 -456.83785 0 1662300 -456.83785 -456.83785 -0.28052656 -0.13006721 -0.31400795 -0.39750454 -456.83785 0 1662400 -456.83785 -456.83785 -0.0014812217 0.036872616 -0.0019373165 -0.039378964 -456.83785 0 1662500 -456.83785 -456.83785 0.0018995806 0.0025345089 0.0023534961 0.00081073679 -456.83785 0 1662508 -456.83785 -456.83785 0.00010117298 0.00057726267 -0.0081475138 0.00787377 -456.83785 0 Loop time of 6.78001 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 = -456.837066564 -456.837850497 -456.837850497 Force two-norm initial, final = 1.05624 9.32931e-06 Force max component initial, final = 0.896152 6.66089e-06 Final line search alpha, max atom move = 1 6.66089e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9615 | 5.9615 | 5.9615 | 0.0 | 87.93 Neigh | 0.12726 | 0.12726 | 0.12726 | 0.0 | 1.88 Comm | 0.13638 | 0.13638 | 0.13638 | 0.0 | 2.01 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0014253 | 0.0014253 | 0.0014253 | 0.0 | 0.02 Other | | 0.5532 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25083 ave 25083 max 25083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25083 Ave neighs/atom = 216.233 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662508 -456.77168 -456.77168 44.591446 -823.1066 484.24376 472.63718 -456.77168 0 1662600 -456.77258 -456.77258 0.84149798 0.44484567 -2.1667967 4.246445 -456.77258 0 1662700 -456.77259 -456.77259 -0.25615737 0.58128484 -0.30103277 -1.0487242 -456.77259 0 1662800 -456.77259 -456.77259 0.31371942 0.070129904 0.30610918 0.56491917 -456.77259 0 1662900 -456.77259 -456.77259 0.090789991 0.071276557 0.066469847 0.13462357 -456.77259 0 1662950 -456.77259 -456.77259 -0.012295901 0.022310585 -0.0061716606 -0.053026627 -456.77259 0 Loop time of 4.35894 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 = -456.771681902 -456.77258674 -456.77258674 Force two-norm initial, final = 0.886214 7.62711e-05 Force max component initial, final = 0.673085 4.3358e-05 Final line search alpha, max atom move = 1 4.3358e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.61 | 3.61 | 3.61 | 0.0 | 82.82 Neigh | 0.19536 | 0.19536 | 0.19536 | 0.0 | 4.48 Comm | 0.10697 | 0.10697 | 0.10697 | 0.0 | 2.45 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.02 Other | | 0.4455 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662950 -456.71297 -456.71297 92.572535 -649.73786 425.28654 502.16892 -456.71297 0 1663000 -456.71372 -456.71372 1.9094824 -5.8825257 -1.8360558 13.447029 -456.71372 0 1663100 -456.71374 -456.71374 -2.1725686 -0.97971716 -1.5262682 -4.0117206 -456.71374 0 1663200 -456.71374 -456.71374 -0.6283793 -0.10451695 -0.98513416 -0.7954868 -456.71374 0 1663284 -456.71374 -456.71374 0.019402657 -0.022179634 0.015833942 0.064553664 -456.71374 0 Loop time of 3.28627 on 1 procs for 334 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.712968261 -456.713740637 -456.713740637 Force two-norm initial, final = 0.77164 8.27765e-05 Force max component initial, final = 0.531347 5.27868e-05 Final line search alpha, max atom move = 1 5.27868e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8764 | 2.8764 | 2.8764 | 0.0 | 87.53 Neigh | 0.12839 | 0.12839 | 0.12839 | 0.0 | 3.91 Comm | 0.076112 | 0.076112 | 0.076112 | 0.0 | 2.32 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.02 Other | | 0.2046 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663284 -456.66468 -456.66468 104.18203 -515.71151 361.3483 466.90931 -456.66468 0 1663300 -456.66517 -456.66517 42.419963 47.961491 93.783839 -14.485442 -456.66517 0 1663400 -456.66524 -456.66524 1.9288839 2.7926264 5.5888455 -2.5948201 -456.66524 0 1663500 -456.66524 -456.66524 1.378956 0.68538753 2.7273961 0.72408439 -456.66524 0 1663600 -456.66524 -456.66524 0.12629995 -0.21159245 0.59564102 -0.0051487217 -456.66524 0 1663700 -456.66524 -456.66524 0.50775965 0.34547191 0.62659607 0.55121095 -456.66524 0 1663727 -456.66524 -456.66524 0.029636315 0.039414268 0.029603919 0.019890758 -456.66524 0 Loop time of 4.33334 on 1 procs for 443 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 = -456.664683232 -456.665244784 -456.665244784 Force two-norm initial, final = 0.653393 4.82644e-05 Force max component initial, final = 0.421765 3.22422e-05 Final line search alpha, max atom move = 1 3.22422e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6797 | 3.6797 | 3.6797 | 0.0 | 84.92 Neigh | 0.24391 | 0.24391 | 0.24391 | 0.0 | 5.63 Comm | 0.14303 | 0.14303 | 0.14303 | 0.0 | 3.30 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.02 Other | | 0.2656 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663727 -456.63197 -456.63197 -117.02698 -349.52638 203.75619 -205.31076 -456.63197 0 1663800 -456.6323 -456.6323 -5.437036 0.1559186 -4.4182085 -12.048818 -456.6323 0 1663900 -456.63233 -456.63233 -24.55342 -1.6005859 -54.005634 -18.054039 -456.63233 0 1664000 -456.63234 -456.63234 -0.013591156 -1.8570433 -1.6140396 3.4303094 -456.63234 0 1664100 -456.63234 -456.63234 0.4993685 1.7138481 -0.35926117 0.14351855 -456.63234 0 1664200 -456.63234 -456.63234 0.36861922 0.4821226 0.51905063 0.10468444 -456.63234 0 1664244 -456.63234 -456.63234 0.0029345297 0.02388696 -0.04034272 0.025259349 -456.63234 0 Loop time of 5.27647 on 1 procs for 517 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 = -456.631973074 -456.632343376 -456.632343376 Force two-norm initial, final = 0.379421 5.05435e-05 Force max component initial, final = 0.285871 3.29898e-05 Final line search alpha, max atom move = 1 3.29898e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8174 | 3.8174 | 3.8174 | 0.0 | 72.35 Neigh | 0.51217 | 0.51217 | 0.51217 | 0.0 | 9.71 Comm | 0.25651 | 0.25651 | 0.25651 | 0.0 | 4.86 Output | 0.020576 | 0.020576 | 0.020576 | 0.0 | 0.39 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.02 Other | | 0.6688 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664244 -456.61805 -456.61805 33.360413 -110.42198 85.599616 124.90361 -456.61805 0 1664300 -456.61809 -456.61809 -0.1868015 0.61778062 0.84584126 -2.0240264 -456.61809 0 1664400 -456.61809 -456.61809 0.85277564 1.1518407 1.1598338 0.24665244 -456.61809 0 1664500 -456.61809 -456.61809 0.65583649 1.1110017 0.38927515 0.46723267 -456.61809 0 1664600 -456.61809 -456.61809 -0.16147831 0.71337933 0.72208091 -1.9198952 -456.61809 0 1664700 -456.61809 -456.61809 -0.057156694 -0.088077038 -0.076242742 -0.0071503016 -456.61809 0 1664800 -456.61809 -456.61809 -0.0068171268 0.016997685 -0.0097454252 -0.02770364 -456.61809 0 1664900 -456.61809 -456.61809 -0.0025355267 -0.0042178215 -0.0021426662 -0.0012460926 -456.61809 0 1665000 -456.61809 -456.61809 -1.6814205e-06 -0.00028489268 0.00041473248 -0.00013488407 -456.61809 0 1665086 -456.61809 -456.61809 -1.3613154e-08 2.9760804e-09 -2.360035e-08 -2.0215193e-08 -456.61809 0 Loop time of 7.94254 on 1 procs for 842 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.61804695 -456.618091812 -456.618091812 Force two-norm initial, final = 0.157281 2.86932e-11 Force max component initial, final = 0.10215 1.93009e-11 Final line search alpha, max atom move = 1 1.93009e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.913 | 6.913 | 6.913 | 0.0 | 87.04 Neigh | 0.050751 | 0.050751 | 0.050751 | 0.0 | 0.64 Comm | 0.20679 | 0.20679 | 0.20679 | 0.0 | 2.60 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0016506 | 0.0016506 | 0.0016506 | 0.0 | 0.02 Other | | 0.77 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665086 -456.62492 -456.62492 -264.61393 -45.989301 -76.885593 -670.96689 -456.62492 0 1665100 -456.62516 -456.62516 -132.55617 -13.538801 -196.71878 -187.41092 -456.62516 0 1665200 -456.62535 -456.62535 0.84074089 0.13848061 0.32359632 2.0601458 -456.62535 0 1665300 -456.62536 -456.62536 -0.23905923 -0.483579 -0.19577047 -0.037828211 -456.62536 0 1665400 -456.62536 -456.62536 0.061060325 -0.096009278 -0.27681202 0.55600228 -456.62536 0 1665500 -456.62536 -456.62536 -0.0038846983 -0.010240722 -0.013437568 0.012024194 -456.62536 0 1665600 -456.62536 -456.62536 -3.0665982e-05 2.4697029e-05 -9.0617793e-05 -2.6077181e-05 -456.62536 0 1665700 -456.62536 -456.62536 -1.5182354e-08 -1.4126309e-08 -2.338585e-08 -8.0349035e-09 -456.62536 0 1665800 -456.62536 -456.62536 -4.9457259e-09 1.8838765e-09 -3.0940989e-09 -1.3626955e-08 -456.62536 0 Loop time of 6.96129 on 1 procs for 714 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.624922613 -456.625362532 -456.625362532 Force two-norm initial, final = 0.556255 1.58984e-11 Force max component initial, final = 0.548746 1.1145e-11 Final line search alpha, max atom move = 1 1.1145e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8236 | 5.8236 | 5.8236 | 0.0 | 83.66 Neigh | 0.23096 | 0.23096 | 0.23096 | 0.0 | 3.32 Comm | 0.27238 | 0.27238 | 0.27238 | 0.0 | 3.91 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.021813 | 0.021813 | 0.021813 | 0.0 | 0.31 Other | | 0.6123 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665800 -456.65293 -456.65293 -119.55799 186.91666 -196.31785 -349.27279 -456.65293 0 1665900 -456.65317 -456.65317 -7.0602744 -13.626823 -1.7248309 -5.8291695 -456.65317 0 1666000 -456.65317 -456.65317 0.64061258 0.63365217 0.73534473 0.55284084 -456.65317 0 1666100 -456.65317 -456.65317 0.027266195 -0.0039681842 0.021720084 0.064046684 -456.65317 0 1666200 -456.65317 -456.65317 -1.6303446e-05 -0.0001366922 -0.00015289562 0.00024067749 -456.65317 0 1666300 -456.65317 -456.65317 -3.4448901e-07 -2.7370335e-07 -2.5559685e-07 -5.0416683e-07 -456.65317 0 1666400 -456.65317 -456.65317 4.8614691e-10 2.3108597e-09 3.4037015e-09 -4.2561204e-09 -456.65317 0 1666500 -456.65317 -456.65317 8.1661359e-10 2.5046682e-09 -9.2884115e-10 8.7401374e-10 -456.65317 0 1666576 -456.65317 -456.65317 1.3123153e-09 6.4946811e-10 8.9473287e-10 2.3927449e-09 -456.65317 0 Loop time of 7.5456 on 1 procs for 776 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 = -456.652929712 -456.653173972 -456.653173972 Force two-norm initial, final = 0.370215 3.67493e-12 Force max component initial, final = 0.285608 1.95664e-12 Final line search alpha, max atom move = 1 1.95664e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2031 | 6.2031 | 6.2031 | 0.0 | 82.21 Neigh | 0.21973 | 0.21973 | 0.21973 | 0.0 | 2.91 Comm | 0.31181 | 0.31181 | 0.31181 | 0.0 | 4.13 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.042319 | 0.042319 | 0.042319 | 0.0 | 0.56 Other | | 0.7684 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666576 -456.69705 -456.69705 -89.307888 493.18995 -332.18737 -428.92624 -456.69705 0 1666600 -456.6975 -456.6975 5.1425707 18.796368 2.2689915 -5.6376478 -456.6975 0 1666700 -456.69755 -456.69755 3.2804013 4.5447375 1.555717 3.7407494 -456.69755 0 1666800 -456.69755 -456.69755 -0.65786196 -1.0492189 -0.24120159 -0.68316535 -456.69755 0 1666900 -456.69755 -456.69755 -0.24128359 0.0067775237 -0.45928972 -0.27133857 -456.69755 0 1667000 -456.69755 -456.69755 -0.012856627 -0.027979559 0.0045562137 -0.015146536 -456.69755 0 1667100 -456.69755 -456.69755 -1.2982714e-05 0.00012487209 -1.4174115e-05 -0.00014964612 -456.69755 0 1667200 -456.69755 -456.69755 1.3173466e-06 1.6474304e-06 1.7412911e-06 5.633184e-07 -456.69755 0 1667300 -456.69755 -456.69755 8.6993963e-09 1.8405983e-08 3.0854114e-08 -2.3161907e-08 -456.69755 0 1667327 -456.69755 -456.69755 -1.9343425e-08 -2.5110703e-08 -1.2079921e-09 -3.1711579e-08 -456.69755 0 Loop time of 7.27824 on 1 procs for 751 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 = -456.69705148 -456.697546417 -456.697546417 Force two-norm initial, final = 0.611057 3.5054e-11 Force max component initial, final = 0.403264 2.59311e-11 Final line search alpha, max atom move = 1 2.59311e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8578 | 5.8578 | 5.8578 | 0.0 | 80.48 Neigh | 0.20976 | 0.20976 | 0.20976 | 0.0 | 2.88 Comm | 0.46942 | 0.46942 | 0.46942 | 0.0 | 6.45 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0014501 | 0.0014501 | 0.0014501 | 0.0 | 0.02 Other | | 0.7396 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25157 ave 25157 max 25157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25157 Ave neighs/atom = 216.871 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667327 -456.7526 -456.7526 -142.3452 580.84414 -460.03216 -547.84758 -456.7526 0 1667400 -456.75342 -456.75342 -13.529444 -4.9606744 -26.36175 -9.2659068 -456.75342 0 1667500 -456.75343 -456.75343 0.23938264 -0.60794089 -0.15298671 1.4790755 -456.75343 0 1667600 -456.75343 -456.75343 0.45773661 0.77534489 -0.19447956 0.79234449 -456.75343 0 1667700 -456.75343 -456.75343 -0.038871698 -0.32602586 0.48246547 -0.2730547 -456.75343 0 1667800 -456.75343 -456.75343 -0.0045005641 -0.013325793 0.0090654522 -0.009241352 -456.75343 0 1667900 -456.75343 -456.75343 -3.4290439e-05 -4.1260365e-05 -3.2693046e-05 -2.8917907e-05 -456.75343 0 1667927 -456.75343 -456.75343 -4.7514089e-06 -7.1231949e-06 -4.3983627e-06 -2.732669e-06 -456.75343 0 Loop time of 5.89389 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 = -456.752603456 -456.753425409 -456.753425409 Force two-norm initial, final = 0.768737 1.41162e-08 Force max component initial, final = 0.474911 5.82229e-09 Final line search alpha, max atom move = 1 5.82229e-09 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8673 | 4.8673 | 4.8673 | 0.0 | 82.58 Neigh | 0.24902 | 0.24902 | 0.24902 | 0.0 | 4.23 Comm | 0.20893 | 0.20893 | 0.20893 | 0.0 | 3.54 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.02 Other | | 0.5672 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667927 -456.81437 -456.81437 -154.1042 710.52628 -576.65134 -596.18755 -456.81437 0 1668000 -456.81538 -456.81538 -14.674154 -33.789837 12.193983 -22.426609 -456.81538 0 1668100 -456.8154 -456.8154 1.2670567 2.3837947 1.1737796 0.24359582 -456.8154 0 1668200 -456.8154 -456.8154 0.53555744 0.018359218 1.3875396 0.2007735 -456.8154 0 1668300 -456.8154 -456.8154 0.0007556125 0.0054351355 -0.075545516 0.072377218 -456.8154 0 1668400 -456.8154 -456.8154 -0.0056480103 0.12718595 -0.034532787 -0.10959719 -456.8154 0 1668500 -456.8154 -456.8154 -0.020450306 -0.013345491 -0.049205655 0.0012002292 -456.8154 0 1668600 -456.8154 -456.8154 -8.3811651e-05 0.00077971383 -0.0013711967 0.00034004787 -456.8154 0 1668636 -456.8154 -456.8154 -6.6003083e-06 9.4668308e-05 0.00010034252 -0.00021481175 -456.8154 0 Loop time of 6.90703 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 = -456.814374833 -456.815398754 -456.815398754 Force two-norm initial, final = 0.908484 2.19575e-07 Force max component initial, final = 0.580893 1.75633e-07 Final line search alpha, max atom move = 1 1.75633e-07 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6218 | 5.6218 | 5.6218 | 0.0 | 81.39 Neigh | 0.36157 | 0.36157 | 0.36157 | 0.0 | 5.23 Comm | 0.21029 | 0.21029 | 0.21029 | 0.0 | 3.04 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0014131 | 0.0014131 | 0.0014131 | 0.0 | 0.02 Other | | 0.7116 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 53 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668636 -456.87321 -456.87321 -114.76647 996.16393 -729.17853 -611.28481 -456.87321 0 1668700 -456.87448 -456.87448 -1.735097 -30.661895 5.6315789 19.825025 -456.87448 0 1668800 -456.87452 -456.87452 2.7678883 4.1170448 0.77081712 3.415803 -456.87452 0 1668900 -456.87452 -456.87452 0.45064797 0.47796934 0.45985794 0.41411664 -456.87452 0 1669000 -456.87452 -456.87452 0.12427046 -0.29647745 0.35855264 0.31073618 -456.87452 0 1669100 -456.87452 -456.87452 0.00045734801 -0.049017347 0.061944046 -0.011554655 -456.87452 0 1669192 -456.87452 -456.87452 -8.2253685e-06 -1.1435699e-05 -6.8879889e-06 -6.3524182e-06 -456.87452 0 Loop time of 5.4934 on 1 procs for 556 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 = -456.873209814 -456.874516886 -456.874516886 Force two-norm initial, final = 1.13716 2.6066e-08 Force max component initial, final = 0.814345 9.34317e-09 Final line search alpha, max atom move = 1 9.34317e-09 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5723 | 4.5723 | 4.5723 | 0.0 | 83.23 Neigh | 0.24303 | 0.24303 | 0.24303 | 0.0 | 4.42 Comm | 0.22331 | 0.22331 | 0.22331 | 0.0 | 4.07 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.02 Other | | 0.4535 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669192 -456.92044 -456.92044 -90.725216 1038.2129 -821.32656 -489.06202 -456.92044 0 1669200 -456.92109 -456.92109 -26.816776 -74.926213 -20.692957 15.168843 -456.92109 0 1669300 -456.9213 -456.9213 0.70874097 0.60275955 0.31421712 1.2092462 -456.9213 0 1669400 -456.9213 -456.9213 2.9899824 3.5192651 1.9411113 3.5095707 -456.9213 0 1669500 -456.9213 -456.9213 -0.18719609 0.35440729 -1.2286789 0.31268337 -456.9213 0 1669600 -456.9213 -456.9213 0.88921178 1.2972469 0.47709908 0.89328939 -456.9213 0 1669700 -456.9213 -456.9213 -0.29806186 -0.036822869 -0.69629799 -0.16106472 -456.9213 0 1669800 -456.9213 -456.9213 0.21930395 0.13085001 0.27201949 0.25504233 -456.9213 0 1669900 -456.9213 -456.9213 0.0013888885 -0.019941338 0.045603976 -0.021495972 -456.9213 0 1669905 -456.9213 -456.9213 -0.017976061 -0.025421303 -0.014039185 -0.014467696 -456.9213 0 Loop time of 6.93098 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 = -456.920444595 -456.921304716 -456.921304716 Force two-norm initial, final = 1.16038 4.03229e-05 Force max component initial, final = 0.848604 2.07685e-05 Final line search alpha, max atom move = 1 2.07685e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2976 | 6.2976 | 6.2976 | 0.0 | 90.86 Neigh | 0.20903 | 0.20903 | 0.20903 | 0.0 | 3.02 Comm | 0.079501 | 0.079501 | 0.079501 | 0.0 | 1.15 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.038043 | 0.038043 | 0.038043 | 0.0 | 0.55 Other | | 0.3065 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669905 -456.94324 -456.94324 -41.684431 911.30749 -826.07234 -210.28845 -456.94324 0 1670000 -456.94364 -456.94364 3.6063169 1.1192518 5.0387538 4.660945 -456.94364 0 1670100 -456.94364 -456.94364 -2.7805544 -3.156192 -4.2499448 -0.93552633 -456.94364 0 1670200 -456.94364 -456.94364 -1.0124728 -0.33740803 -0.97774934 -1.7222612 -456.94364 0 1670300 -456.94364 -456.94364 -0.29995566 -0.55577778 -0.3825421 0.038452897 -456.94364 0 1670400 -456.94364 -456.94364 -0.028801446 -0.045117617 -0.10450577 0.063219045 -456.94364 0 1670500 -456.94364 -456.94364 -0.00055974282 -0.002013247 -0.0036840553 0.0040180739 -456.94364 0 1670600 -456.94364 -456.94364 0.0022395222 -0.0052432049 -0.0023202081 0.01428198 -456.94364 0 1670700 -456.94364 -456.94364 -3.2047166e-08 8.5740425e-08 -3.4941421e-08 -1.469405e-07 -456.94364 0 1670800 -456.94364 -456.94364 2.4868481e-09 -1.1253393e-08 4.9010573e-09 1.381288e-08 -456.94364 0 1670804 -456.94364 -456.94364 -6.0611495e-09 -6.1868623e-09 -9.1675853e-09 -2.829001e-09 -456.94364 0 Loop time of 8.64677 on 1 procs for 899 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.943240431 -456.943639317 -456.943639317 Force two-norm initial, final = 1.02203 1.14996e-11 Force max component initial, final = 0.744837 7.49537e-12 Final line search alpha, max atom move = 1 7.49537e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2381 | 7.2381 | 7.2381 | 0.0 | 83.71 Neigh | 0.17979 | 0.17979 | 0.17979 | 0.0 | 2.08 Comm | 0.44365 | 0.44365 | 0.44365 | 0.0 | 5.13 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.00 Modify | 0.018104 | 0.018104 | 0.018104 | 0.0 | 0.21 Other | | 0.7668 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670804 -456.93355 -456.93355 -107.10218 641.61219 -908.32989 -54.588851 -456.93355 0 1670900 -456.93385 -456.93385 1.7303598 0.65413797 1.539548 2.9973935 -456.93385 0 1671000 -456.93385 -456.93385 0.27340252 -1.3464264 2.7173303 -0.55069636 -456.93385 0 1671100 -456.93385 -456.93385 0.63870766 0.68759179 1.1880162 0.040514945 -456.93385 0 1671200 -456.93385 -456.93385 -0.032151244 -0.039269377 0.0038328489 -0.061017205 -456.93385 0 1671300 -456.93385 -456.93385 -0.00040167504 -0.0059667104 0.001623707 0.0031379783 -456.93385 0 1671400 -456.93385 -456.93385 -0.00040820095 -0.00038825966 3.9291653e-05 -0.00087563483 -456.93385 0 1671500 -456.93385 -456.93385 -3.1959228e-07 7.4449274e-07 5.0991048e-07 -2.2131801e-06 -456.93385 0 1671537 -456.93385 -456.93385 5.6619677e-07 4.9952848e-07 5.7184305e-07 6.2721878e-07 -456.93385 0 Loop time of 7.09476 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 = -456.933549862 -456.933854335 -456.933854335 Force two-norm initial, final = 0.911115 2.53938e-09 Force max component initial, final = 0.742385 5.12603e-10 Final line search alpha, max atom move = 1 5.12603e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8915 | 5.8915 | 5.8915 | 0.0 | 83.04 Neigh | 0.18836 | 0.18836 | 0.18836 | 0.0 | 2.65 Comm | 0.27647 | 0.27647 | 0.27647 | 0.0 | 3.90 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.021829 | 0.021829 | 0.021829 | 0.0 | 0.31 Other | | 0.7164 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671537 -456.88188 -456.88188 164.70474 687.20084 -814.56614 621.47954 -456.88188 0 1671600 -456.88285 -456.88285 -0.27977365 -17.508185 0.29522444 16.373639 -456.88285 0 1671700 -456.88287 -456.88287 0.41511544 1.2361623 0.39109351 -0.38190944 -456.88287 0 1671800 -456.88287 -456.88287 0.1868303 -0.12118835 -0.15941227 0.84109151 -456.88287 0 1671900 -456.88287 -456.88287 -0.17143545 -0.20032085 -0.22387569 -0.090109818 -456.88287 0 1672000 -456.88287 -456.88287 0.13772551 -0.16656355 0.38483348 0.19490659 -456.88287 0 1672100 -456.88287 -456.88287 -0.0024483788 -0.0027022771 -0.003234402 -0.0014084574 -456.88287 0 1672200 -456.88287 -456.88287 3.7344328e-06 7.7604956e-06 2.3521532e-05 -2.0078729e-05 -456.88287 0 1672300 -456.88287 -456.88287 6.3216647e-08 5.7034565e-07 5.9017161e-07 -9.7086732e-07 -456.88287 0 1672353 -456.88287 -456.88287 -3.7315097e-08 -2.9928391e-08 -1.6623156e-08 -6.5393744e-08 -456.88287 0 Loop time of 7.91936 on 1 procs for 816 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.881883141 -456.882871821 -456.882871821 Force two-norm initial, final = 1.01925 7.83526e-11 Force max component initial, final = 0.665712 5.34394e-11 Final line search alpha, max atom move = 1 5.34394e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5646 | 6.5646 | 6.5646 | 0.0 | 82.89 Neigh | 0.24514 | 0.24514 | 0.24514 | 0.0 | 3.10 Comm | 0.26497 | 0.26497 | 0.26497 | 0.0 | 3.35 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.021992 | 0.021992 | 0.021992 | 0.0 | 0.28 Other | | 0.8223 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672353 -456.78361 -456.78361 133.23295 295.21089 -821.29969 925.78764 -456.78361 0 1672400 -456.78589 -456.78589 -15.527906 -13.638493 -14.681124 -18.2641 -456.78589 0 1672500 -456.78602 -456.78602 14.52664 8.140655 21.257461 14.181803 -456.78602 0 1672600 -456.78603 -456.78603 1.1580325 15.870937 -9.2170682 -3.1797713 -456.78603 0 1672700 -456.78603 -456.78603 -0.1047423 -0.11331913 0.43070833 -0.6316161 -456.78603 0 1672800 -456.78603 -456.78603 0.083822695 -0.034312575 0.11191417 0.17386649 -456.78603 0 1672900 -456.78603 -456.78603 0.098441558 0.022787133 -0.019697407 0.29223495 -456.78603 0 1673000 -456.78603 -456.78603 0.0028439443 0.0036853534 -0.0074412085 0.012287688 -456.78603 0 1673013 -456.78603 -456.78603 0.0028079195 -0.0078853358 -0.021893328 0.038202423 -456.78603 0 Loop time of 6.62265 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.783611872 -456.786033851 -456.786033851 Force two-norm initial, final = 1.07347 4.02265e-05 Force max component initial, final = 0.756677 3.12194e-05 Final line search alpha, max atom move = 1 3.12194e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9488 | 4.9488 | 4.9488 | 0.0 | 74.73 Neigh | 0.22089 | 0.22089 | 0.22089 | 0.0 | 3.34 Comm | 0.28714 | 0.28714 | 0.28714 | 0.0 | 4.34 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.058397 | 0.058397 | 0.058397 | 0.0 | 0.88 Other | | 1.107 | | | 16.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673013 -456.63991 -456.63991 293.53396 199.82206 -715.27798 1396.0578 -456.63991 0 1673100 -456.64492 -456.64492 -40.113213 -0.32063428 -71.624895 -48.394109 -456.64492 0 1673200 -456.64499 -456.64499 -1.1874396 0.38616326 -4.1573451 0.20886312 -456.64499 0 1673300 -456.64499 -456.64499 0.50153396 -1.6089547 0.87657564 2.2369809 -456.64499 0 1673400 -456.64499 -456.64499 0.04274818 0.60182701 -0.18281381 -0.29076865 -456.64499 0 1673500 -456.64499 -456.64499 0.0098570848 0.0013979856 0.027537735 0.00063553426 -456.64499 0 1673600 -456.64499 -456.64499 0.00037005997 5.0889921e-05 0.00078531546 0.00027397453 -456.64499 0 1673655 -456.64499 -456.64499 -0.00019916687 -0.00028192686 -0.00023640636 -7.9167401e-05 -456.64499 0 Loop time of 6.59553 on 1 procs for 642 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 = -456.639911616 -456.644989731 -456.644989731 Force two-norm initial, final = 1.35109 3.10122e-07 Force max component initial, final = 1.14121 2.30516e-07 Final line search alpha, max atom move = 1 2.30516e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1704 | 5.1704 | 5.1704 | 0.0 | 78.39 Neigh | 0.47675 | 0.47675 | 0.47675 | 0.0 | 7.23 Comm | 0.15771 | 0.15771 | 0.15771 | 0.0 | 2.39 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0013134 | 0.0013134 | 0.0013134 | 0.0 | 0.02 Other | | 0.7891 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4794 ave 4794 max 4794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673655 -456.45867 -456.45867 379.53846 -35.311854 -619.55319 1793.4804 -456.45867 0 1673700 -456.46642 -456.46642 -3.6020078 -16.961757 -4.7115924 10.867326 -456.46642 0 1673800 -456.46676 -456.46676 -10.12958 -1.1437121 -13.981382 -15.263647 -456.46676 0 1673900 -456.46677 -456.46677 0.01282255 0.39144973 -0.095438376 -0.2575437 -456.46677 0 1674000 -456.46677 -456.46677 -0.31045171 -0.0071511808 -0.45058137 -0.47362259 -456.46677 0 1674100 -456.46677 -456.46677 -0.045895797 -0.072063288 0.097041532 -0.16266564 -456.46677 0 1674200 -456.46677 -456.46677 0.18307049 0.14319737 0.10606935 0.29994477 -456.46677 0 1674300 -456.46677 -456.46677 0.00500689 -0.025828466 -0.0051305117 0.045979647 -456.46677 0 1674400 -456.46677 -456.46677 -9.4524013e-05 -0.0015995783 0.0016668347 -0.00035082849 -456.46677 0 1674445 -456.46677 -456.46677 -2.7797391e-07 4.9736518e-06 -1.4233992e-05 8.4264183e-06 -456.46677 0 Loop time of 7.91147 on 1 procs for 790 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 = -456.458674481 -456.466769871 -456.466769871 Force two-norm initial, final = 1.6298 1.43708e-08 Force max component initial, final = 1.46643 1.16437e-08 Final line search alpha, max atom move = 1 1.16437e-08 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.408 | 6.408 | 6.408 | 0.0 | 81.00 Neigh | 0.40348 | 0.40348 | 0.40348 | 0.0 | 5.10 Comm | 0.33994 | 0.33994 | 0.33994 | 0.0 | 4.30 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.0015726 | 0.0015726 | 0.0015726 | 0.0 | 0.02 Other | | 0.7581 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674445 -456.25274 -456.25274 440.60351 -246.02377 -517.81495 2085.6492 -456.25274 0 1674500 -456.26251 -456.26251 -35.060006 2.0229519 11.908222 -119.11119 -456.26251 0 1674600 -456.26286 -456.26286 -1.5470053 6.9521366 -0.12531335 -11.467839 -456.26286 0 1674700 -456.26287 -456.26287 1.5843907 -2.431783 2.2483827 4.9365726 -456.26287 0 1674800 -456.26287 -456.26287 0.26160457 0.17968158 -0.5278318 1.1329639 -456.26287 0 1674900 -456.26287 -456.26287 0.22067485 0.61205393 0.088096391 -0.038125783 -456.26287 0 1674910 -456.26287 -456.26287 0.010966319 -0.011182777 0.037726958 0.0063547754 -456.26287 0 Loop time of 4.91265 on 1 procs for 465 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.252744235 -456.262873558 -456.262873558 Force two-norm initial, final = 1.85993 6.06252e-05 Force max component initial, final = 1.70579 3.08691e-05 Final line search alpha, max atom move = 1 3.08691e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8338 | 3.8338 | 3.8338 | 0.0 | 78.04 Neigh | 0.51669 | 0.51669 | 0.51669 | 0.0 | 10.52 Comm | 0.16918 | 0.16918 | 0.16918 | 0.0 | 3.44 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.02 Other | | 0.3919 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674910 -456.03486 -456.03486 568.47887 -280.22136 -363.74514 2349.4031 -456.03486 0 1675000 -456.04645 -456.04645 -12.611309 4.3404556 -15.012646 -27.161736 -456.04645 0 1675100 -456.04647 -456.04647 -0.86131809 -2.9988746 4.1149887 -3.7000684 -456.04647 0 1675200 -456.04647 -456.04647 2.1371743 0.57737924 3.773608 2.0605356 -456.04647 0 1675300 -456.04647 -456.04647 0.075343294 0.61254895 -0.55366356 0.16714449 -456.04647 0 1675400 -456.04647 -456.04647 -0.0077972187 -0.0078171102 -0.11603907 0.10046453 -456.04647 0 1675500 -456.04647 -456.04647 -0.0014901844 -0.00091464215 0.0059181456 -0.0094740567 -456.04647 0 1675538 -456.04647 -456.04647 -7.8478543e-06 -0.00024322798 4.3251243e-05 0.00017643318 -456.04647 0 Loop time of 6.25791 on 1 procs for 628 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 = -456.034860633 -456.046472701 -456.046472701 Force two-norm initial, final = 2.05591 3.75713e-07 Force max component initial, final = 1.92213 1.991e-07 Final line search alpha, max atom move = 1 1.991e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2749 | 5.2749 | 5.2749 | 0.0 | 84.29 Neigh | 0.29702 | 0.29702 | 0.29702 | 0.0 | 4.75 Comm | 0.17533 | 0.17533 | 0.17533 | 0.0 | 2.80 Output | 0.020542 | 0.020542 | 0.020542 | 0.0 | 0.33 Modify | 0.0012562 | 0.0012562 | 0.0012562 | 0.0 | 0.02 Other | | 0.4888 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675538 -455.81798 -455.81798 603.7111 -380.89968 -232.85438 2424.8874 -455.81798 0 1675600 -455.82966 -455.82966 4.9577077 4.3193178 -27.191681 37.745486 -455.82966 0 1675700 -455.82988 -455.82988 -7.138434 8.0541821 -13.507969 -15.961515 -455.82988 0 1675800 -455.82988 -455.82988 -3.4656016 -2.4181417 -1.9623049 -6.0163581 -455.82988 0 1675900 -455.82989 -455.82989 -0.41658888 -0.15327768 -0.38756916 -0.70891981 -455.82989 0 1676000 -455.82989 -455.82989 -0.063365763 -0.023562079 -0.10572124 -0.060813964 -455.82989 0 1676036 -455.82989 -455.82989 -0.013166074 -0.012276753 -0.025507733 -0.0017137362 -455.82989 0 Loop time of 5.08933 on 1 procs for 498 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 = -455.817981894 -455.829886048 -455.829886048 Force two-norm initial, final = 2.11655 4.17671e-05 Force max component initial, final = 1.98463 2.08842e-05 Final line search alpha, max atom move = 1 2.08842e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9653 | 3.9653 | 3.9653 | 0.0 | 77.91 Neigh | 0.46272 | 0.46272 | 0.46272 | 0.0 | 9.09 Comm | 0.23049 | 0.23049 | 0.23049 | 0.0 | 4.53 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.02 Other | | 0.4297 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 75 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676036 -455.6095 -455.6095 465.58523 -615.8686 -274.43331 2287.0576 -455.6095 0 1676100 -455.6199 -455.6199 -46.305901 -42.971009 -121.18834 25.241647 -455.6199 0 1676200 -455.62009 -455.62009 -1.339746 -3.6122779 1.0773966 -1.4843566 -455.62009 0 1676300 -455.6201 -455.6201 0.81499185 -1.9148978 -2.0505404 6.4104138 -455.6201 0 1676400 -455.6201 -455.6201 -1.5398176 0.41116451 -3.4610477 -1.5695696 -455.6201 0 1676500 -455.6201 -455.6201 -0.011968728 0.0066727094 -0.028774529 -0.013804363 -455.6201 0 1676600 -455.6201 -455.6201 -0.003601514 -0.0063518647 -0.0018495236 -0.0026031536 -455.6201 0 1676700 -455.6201 -455.6201 -0.00024618847 -0.0004665709 -0.00030251963 3.0525114e-05 -455.6201 0 1676800 -455.6201 -455.6201 6.1133564e-08 5.7767497e-07 -3.7904815e-07 -1.5226124e-08 -455.6201 0 1676900 -455.6201 -455.6201 -1.0228382e-07 -7.1874924e-08 -1.5439604e-07 -8.0580504e-08 -455.6201 0 1676975 -455.6201 -455.6201 -3.8979895e-09 -4.6230885e-09 -8.8915287e-09 1.8206486e-09 -455.6201 0 Loop time of 9.20028 on 1 procs for 939 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 = -455.609496778 -455.620097429 -455.620097429 Force two-norm initial, final = 2.04508 8.66304e-12 Force max component initial, final = 1.87254 7.28211e-12 Final line search alpha, max atom move = 1 7.28211e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9173 | 7.9173 | 7.9173 | 0.0 | 86.05 Neigh | 0.35777 | 0.35777 | 0.35777 | 0.0 | 3.89 Comm | 0.24863 | 0.24863 | 0.24863 | 0.0 | 2.70 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.00 Modify | 0.0018029 | 0.0018029 | 0.0018029 | 0.0 | 0.02 Other | | 0.6744 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676975 -455.41433 -455.41433 440.77757 -632.44872 -211.9612 2166.7426 -455.41433 0 1677000 -455.4229 -455.4229 -29.710297 -10.710209 2.9574938 -81.378176 -455.4229 0 1677100 -455.42368 -455.42368 -2.0364115 -8.6522731 -2.7781115 5.3211501 -455.42368 0 1677200 -455.42372 -455.42372 -10.451839 -13.644861 -11.007252 -6.7034041 -455.42372 0 1677300 -455.42373 -455.42373 0.53998149 -1.4005548 2.2560451 0.76445413 -455.42373 0 1677400 -455.42373 -455.42373 -0.20338771 0.348963 -0.45635461 -0.50277153 -455.42373 0 1677500 -455.42373 -455.42373 0.095303734 0.66219634 -0.27103295 -0.10525219 -455.42373 0 1677600 -455.42373 -455.42373 -0.0087678064 -0.061032067 0.012324891 0.022403758 -455.42373 0 1677700 -455.42373 -455.42373 -0.0020727731 0.0085498405 0.0057708598 -0.02053902 -455.42373 0 1677800 -455.42373 -455.42373 -0.0040517902 0.00062266995 -0.0023717404 -0.0104063 -455.42373 0 1677874 -455.42373 -455.42373 -0.006544765 -0.012068349 0.020774494 -0.02834044 -455.42373 0 Loop time of 8.98891 on 1 procs for 899 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.414332918 -455.423727824 -455.423727824 Force two-norm initial, final = 1.94225 3.64214e-05 Force max component initial, final = 1.7746 2.32093e-05 Final line search alpha, max atom move = 1 2.32093e-05 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.369 | 7.369 | 7.369 | 0.0 | 81.98 Neigh | 0.5255 | 0.5255 | 0.5255 | 0.0 | 5.85 Comm | 0.26452 | 0.26452 | 0.26452 | 0.0 | 2.94 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.00 Modify | 0.042757 | 0.042757 | 0.042757 | 0.0 | 0.48 Other | | 0.7868 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677874 -455.245 -455.245 446.06569 -463.99133 -162.24355 1964.4319 -455.245 0 1677900 -455.25245 -455.25245 -78.311707 40.505935 -148.17191 -127.26915 -455.25245 0 1678000 -455.25377 -455.25377 -11.671678 -25.360291 13.73012 -23.384864 -455.25377 0 1678100 -455.25379 -455.25379 3.290749 8.3599838 0.31397082 1.1982925 -455.25379 0 1678200 -455.25379 -455.25379 -1.5059597 -3.9201714 -3.3385723 2.7408647 -455.25379 0 1678300 -455.25379 -455.25379 1.4442062 2.400341 1.7203724 0.21190511 -455.25379 0 1678400 -455.25379 -455.25379 0.052150125 -0.46544108 -0.43579186 1.0576833 -455.25379 0 1678500 -455.25379 -455.25379 -0.03099533 -0.076792148 -0.064322576 0.048128735 -455.25379 0 1678530 -455.25379 -455.25379 -0.035243889 -0.025454406 -0.054661517 -0.025615743 -455.25379 0 Loop time of 6.63266 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 = -455.245004558 -455.253788762 -455.253788762 Force two-norm initial, final = 1.73674 7.16233e-05 Force max component initial, final = 1.60965 4.48088e-05 Final line search alpha, max atom move = 1 4.48088e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2736 | 5.2736 | 5.2736 | 0.0 | 79.51 Neigh | 0.58895 | 0.58895 | 0.58895 | 0.0 | 8.88 Comm | 0.31301 | 0.31301 | 0.31301 | 0.0 | 4.72 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.001292 | 0.001292 | 0.001292 | 0.0 | 0.02 Other | | 0.4556 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678530 -455.10533 -455.10533 444.74546 -564.28185 -120.97429 2019.4925 -455.10533 0 1678600 -455.11163 -455.11163 -8.4180205 2.6314112 -23.632275 -4.2531978 -455.11163 0 1678700 -455.11172 -455.11172 0.36018585 18.639032 -26.124416 8.5659415 -455.11172 0 1678800 -455.11172 -455.11172 0.89748366 0.78852795 0.98778684 0.91613619 -455.11172 0 1678900 -455.11173 -455.11173 0.11231103 0.57922643 -0.90367818 0.66138484 -455.11173 0 1679000 -455.11173 -455.11173 0.00036944471 -0.00047496283 -0.0021110591 0.003694356 -455.11173 0 1679100 -455.11173 -455.11173 0.0001571943 0.00010198786 0.00015295748 0.00021663756 -455.11173 0 1679200 -455.11173 -455.11173 2.8847192e-07 5.3617683e-06 -2.71409e-07 -4.2249436e-06 -455.11173 0 1679300 -455.11173 -455.11173 -1.6776665e-08 -2.2553082e-08 3.8627637e-08 -6.6404549e-08 -455.11173 0 1679356 -455.11173 -455.11173 7.1750059e-09 -3.7156102e-09 8.4780944e-09 1.6762534e-08 -455.11173 0 Loop time of 8.09717 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 = -455.105330449 -455.111725144 -455.111725144 Force two-norm initial, final = 1.77924 1.75803e-11 Force max component initial, final = 1.6556 1.37404e-11 Final line search alpha, max atom move = 1 1.37404e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6217 | 6.6217 | 6.6217 | 0.0 | 81.78 Neigh | 0.31603 | 0.31603 | 0.31603 | 0.0 | 3.90 Comm | 0.28427 | 0.28427 | 0.28427 | 0.0 | 3.51 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.00 Modify | 0.0016363 | 0.0016363 | 0.0016363 | 0.0 | 0.02 Other | | 0.8732 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679356 -454.99121 -454.99121 261.21456 -474.96215 -100.72384 1359.3297 -454.99121 0 1679400 -454.9946 -454.9946 -38.848987 2.2551485 25.105653 -143.90776 -454.9946 0 1679500 -454.99478 -454.99478 2.5955551 -5.4138868 6.1783976 7.0221545 -454.99478 0 1679600 -454.99478 -454.99478 1.4489806 0.45510708 4.0920119 -0.2001773 -454.99478 0 1679700 -454.99478 -454.99478 -0.024686539 -0.3972277 -0.13240676 0.45557484 -454.99478 0 1679754 -454.99478 -454.99478 0.002554156 0.00094791061 -0.0087705439 0.015485101 -454.99478 0 Loop time of 4.09333 on 1 procs for 398 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 = -454.991206487 -454.99477852 -454.99477852 Force two-norm initial, final = 1.23447 1.70042e-05 Force max component initial, final = 1.11474 1.26978e-05 Final line search alpha, max atom move = 1 1.26978e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2795 | 3.2795 | 3.2795 | 0.0 | 80.12 Neigh | 0.32015 | 0.32015 | 0.32015 | 0.0 | 7.82 Comm | 0.15994 | 0.15994 | 0.15994 | 0.0 | 3.91 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.00 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.02 Other | | 0.3328 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679754 -454.90297 -454.90297 200.47758 -369.94283 -73.026704 1044.4023 -454.90297 0 1679800 -454.905 -454.905 64.921841 13.803448 138.3181 42.64398 -454.905 0 1679900 -454.90507 -454.90507 0.30334029 -0.81493145 -2.7088465 4.4337988 -454.90507 0 1680000 -454.90508 -454.90508 -0.1560348 0.22733767 -0.56798946 -0.12745261 -454.90508 0 1680100 -454.90508 -454.90508 -0.24384225 -0.49853387 -0.53210521 0.29911233 -454.90508 0 1680200 -454.90508 -454.90508 -0.00052327389 0.0043895463 -0.0042650443 -0.0016943236 -454.90508 0 1680300 -454.90508 -454.90508 -9.4959585e-06 -8.4410815e-06 1.3158565e-05 -3.3205359e-05 -454.90508 0 1680360 -454.90508 -454.90508 -2.5657451e-07 5.7544338e-08 -3.0635258e-07 -5.2091529e-07 -454.90508 0 Loop time of 5.88537 on 1 procs for 606 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 = -454.902971751 -454.905075127 -454.905075127 Force two-norm initial, final = 0.949371 5.44703e-10 Force max component initial, final = 0.856655 4.27247e-10 Final line search alpha, max atom move = 1 4.27247e-10 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7327 | 4.7327 | 4.7327 | 0.0 | 80.41 Neigh | 0.30049 | 0.30049 | 0.30049 | 0.0 | 5.11 Comm | 0.16879 | 0.16879 | 0.16879 | 0.0 | 2.87 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.021591 | 0.021591 | 0.021591 | 0.0 | 0.37 Other | | 0.6615 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680360 -454.84295 -454.84295 136.43948 -252.39192 -49.692318 711.40269 -454.84295 0 1680400 -454.84384 -454.84384 25.742818 -9.5686904 63.526486 23.270658 -454.84384 0 1680500 -454.84393 -454.84393 2.4736982 -1.6310038 7.4718498 1.5802486 -454.84393 0 1680600 -454.84393 -454.84393 0.42024881 -0.16239762 1.3868032 0.036340833 -454.84393 0 1680700 -454.84393 -454.84393 0.9091402 1.2859146 0.2370068 1.2044992 -454.84393 0 1680800 -454.84393 -454.84393 0.010650989 0.082032191 -0.081161218 0.031081994 -454.84393 0 1680900 -454.84393 -454.84393 0.00059159087 0.00025797725 0.0024796279 -0.00096283256 -454.84393 0 1681000 -454.84393 -454.84393 7.344048e-05 7.2624577e-05 3.3501786e-05 0.00011419508 -454.84393 0 1681100 -454.84393 -454.84393 -1.6671531e-06 -3.4376654e-06 -8.0645643e-07 -7.5733761e-07 -454.84393 0 1681200 -454.84393 -454.84393 -4.2689033e-09 6.1669916e-10 -2.8185237e-08 1.4761828e-08 -454.84393 0 1681258 -454.84393 -454.84393 -5.4640892e-09 -4.7742859e-09 -1.9082863e-09 -9.7096955e-09 -454.84393 0 Loop time of 8.59205 on 1 procs for 898 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 = -454.842950353 -454.843933821 -454.843933821 Force two-norm initial, final = 0.646875 1.31419e-11 Force max component initial, final = 0.58361 7.96518e-12 Final line search alpha, max atom move = 1 7.96518e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1573 | 7.1573 | 7.1573 | 0.0 | 83.30 Neigh | 0.26283 | 0.26283 | 0.26283 | 0.0 | 3.06 Comm | 0.29777 | 0.29777 | 0.29777 | 0.0 | 3.47 Output | 0.016734 | 0.016734 | 0.016734 | 0.0 | 0.19 Modify | 0.0017443 | 0.0017443 | 0.0017443 | 0.0 | 0.02 Other | | 0.8557 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681258 -454.81185 -454.81185 70.732605 -127.54054 -29.273695 369.01205 -454.81185 0 1681300 -454.81212 -454.81212 4.8275103 6.1740863 -0.82403705 9.1324816 -454.81212 0 1681400 -454.81213 -454.81213 0.47515978 0.67964093 0.053898275 0.69194012 -454.81213 0 1681484 -454.81213 -454.81213 0.06996893 0.10649672 0.046688302 0.056721765 -454.81213 0 Loop time of 2.2584 on 1 procs for 226 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 = -454.811853665 -454.81213129 -454.81213129 Force two-norm initial, final = 0.33545 0.000131926 Force max component initial, final = 0.302758 8.73835e-05 Final line search alpha, max atom move = 1 8.73835e-05 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9109 | 1.9109 | 1.9109 | 0.0 | 84.61 Neigh | 0.14479 | 0.14479 | 0.14479 | 0.0 | 6.41 Comm | 0.11144 | 0.11144 | 0.11144 | 0.0 | 4.93 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.02 Other | | 0.09074 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24966 ave 24966 max 24966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24966 Ave neighs/atom = 215.224 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681484 -454.81001 -454.81001 4.7517237 0.15484123 -10.367527 24.467857 -454.81001 0 1681500 -454.81003 -454.81003 -13.317126 10.761262 -13.155244 -37.557397 -454.81003 0 1681600 -454.81003 -454.81003 1.2232443 1.0084732 2.51219 0.14906965 -454.81003 0 1681700 -454.81003 -454.81003 -0.36365481 -0.56630964 -0.45627653 -0.068378255 -454.81003 0 1681800 -454.81003 -454.81003 0.0750216 0.72738858 0.085069764 -0.58739355 -454.81003 0 1681900 -454.81003 -454.81003 -0.0022850471 -0.015938614 -0.026912072 0.035995545 -454.81003 0 1682000 -454.81003 -454.81003 0.0028711609 -0.023291752 0.013646369 0.018258866 -454.81003 0 1682059 -454.81003 -454.81003 0.009615689 0.0082377768 -0.0044732332 0.025082523 -454.81003 0 Loop time of 5.39939 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 = -454.810010481 -454.810028888 -454.810028888 Force two-norm initial, final = 0.0330314 2.24214e-05 Force max component initial, final = 0.0200759 2.05802e-05 Final line search alpha, max atom move = 1 2.05802e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7277 | 4.7277 | 4.7277 | 0.0 | 87.56 Neigh | 0.069653 | 0.069653 | 0.069653 | 0.0 | 1.29 Comm | 0.18486 | 0.18486 | 0.18486 | 0.0 | 3.42 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.00 Modify | 0.0011554 | 0.0011554 | 0.0011554 | 0.0 | 0.02 Other | | 0.4158 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24958 ave 24958 max 24958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24958 Ave neighs/atom = 215.155 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682059 -454.83742 -454.83742 -60.551405 126.26296 8.1481599 -316.06533 -454.83742 0 1682100 -454.83762 -454.83762 -25.793869 -10.662987 -22.895702 -43.822917 -454.83762 0 1682200 -454.83764 -454.83764 0.82746355 0.79177185 0.49543213 1.1951867 -454.83764 0 1682300 -454.83764 -454.83764 0.24921156 0.72389967 0.14284959 -0.11911457 -454.83764 0 1682400 -454.83764 -454.83764 0.0044518459 0.011451701 0.024222525 -0.022318689 -454.83764 0 1682500 -454.83764 -454.83764 -0.0020154985 -0.0027047292 -0.0015443084 -0.0017974579 -454.83764 0 1682600 -454.83764 -454.83764 -3.6352521e-05 -8.6663771e-06 -5.9972076e-05 -4.0419112e-05 -454.83764 0 1682700 -454.83764 -454.83764 -3.1725787e-08 -1.1044223e-07 5.2764203e-08 -3.7499333e-08 -454.83764 0 1682728 -454.83764 -454.83764 -4.5498659e-07 -1.4206353e-06 4.9718942e-07 -4.4151393e-07 -454.83764 0 Loop time of 6.41495 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 = -454.837424738 -454.837636625 -454.837636625 Force two-norm initial, final = 0.291528 1.29086e-09 Force max component initial, final = 0.259333 1.16554e-09 Final line search alpha, max atom move = 1 1.16554e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.484 | 5.484 | 5.484 | 0.0 | 85.49 Neigh | 0.21465 | 0.21465 | 0.21465 | 0.0 | 3.35 Comm | 0.24859 | 0.24859 | 0.24859 | 0.0 | 3.88 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.038004 | 0.038004 | 0.038004 | 0.0 | 0.59 Other | | 0.4294 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24942 ave 24942 max 24942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24942 Ave neighs/atom = 215.017 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682728 -454.89377 -454.89377 -123.89994 247.1453 27.664432 -646.50955 -454.89377 0 1682800 -454.8946 -454.8946 -9.5643747 -1.4683947 -17.164314 -10.060416 -454.8946 0 1682900 -454.89462 -454.89462 1.0677609 2.4895514 4.8240332 -4.1103017 -454.89462 0 1683000 -454.89462 -454.89462 -0.060998009 -2.0942138 -2.183027 4.0942467 -454.89462 0 1683100 -454.89462 -454.89462 -0.021572353 0.00077467663 -0.026127915 -0.03936382 -454.89462 0 1683200 -454.89462 -454.89462 0.00099056658 0.00039759887 0.0012296699 0.001344431 -454.89462 0 1683262 -454.89462 -454.89462 4.0480983e-05 0.00011006462 9.6595735e-05 -8.5217403e-05 -454.89462 0 Loop time of 5.27446 on 1 procs for 534 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 = -454.893774752 -454.894616789 -454.894616789 Force two-norm initial, final = 0.591942 1.80674e-07 Force max component initial, final = 0.530438 9.02888e-08 Final line search alpha, max atom move = 1 9.02888e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2574 | 4.2574 | 4.2574 | 0.0 | 80.72 Neigh | 0.33716 | 0.33716 | 0.33716 | 0.0 | 6.39 Comm | 0.25207 | 0.25207 | 0.25207 | 0.0 | 4.78 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.02 Other | | 0.4266 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24965 ave 24965 max 24965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24965 Ave neighs/atom = 215.216 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683262 -454.97836 -454.97836 -184.18723 358.73314 49.385312 -960.68015 -454.97836 0 1683300 -454.98007 -454.98007 -2.2786772 43.473295 -38.841958 -11.467368 -454.98007 0 1683400 -454.98022 -454.98022 -12.049268 -7.0091254 -17.981468 -11.15721 -454.98022 0 1683500 -454.98023 -454.98023 0.75572908 -1.5079483 1.9007865 1.874349 -454.98023 0 1683600 -454.98023 -454.98023 -0.34789524 -0.10187353 -0.50204371 -0.43976849 -454.98023 0 1683700 -454.98023 -454.98023 -0.00029365045 -0.010746523 -0.0053282591 0.015193831 -454.98023 0 1683800 -454.98023 -454.98023 -3.3833372e-05 -5.6209779e-07 -5.007191e-05 -5.0866107e-05 -454.98023 0 1683808 -454.98023 -454.98023 1.7710719e-07 -3.3416007e-07 4.9677377e-06 -4.1022561e-06 -454.98023 0 Loop time of 5.4611 on 1 procs for 546 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -454.978358681 -454.980227168 -454.980227168 Force two-norm initial, final = 0.877278 2.08378e-08 Force max component initial, final = 0.788123 4.07499e-09 Final line search alpha, max atom move = 1 4.07499e-09 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2824 | 4.2824 | 4.2824 | 0.0 | 78.42 Neigh | 0.37751 | 0.37751 | 0.37751 | 0.0 | 6.91 Comm | 0.18368 | 0.18368 | 0.18368 | 0.0 | 3.36 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.02 Other | | 0.6162 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24941 ave 24941 max 24941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24941 Ave neighs/atom = 215.009 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683808 -455.09077 -455.09077 -431.8119 256.14781 60.249238 -1611.8327 -455.09077 0 1683900 -455.0952 -455.0952 -2.9587736 -29.646755 4.3680282 16.402406 -455.0952 0 1684000 -455.09526 -455.09526 10.606197 21.028986 -1.0660144 11.855618 -455.09526 0 1684100 -455.09526 -455.09526 1.4948947 1.9920688 5.7908584 -3.298243 -455.09526 0 1684200 -455.09526 -455.09526 -0.0043623192 0.032301794 0.025655152 -0.071043903 -455.09526 0 1684253 -455.09526 -455.09526 0.010639622 -0.060849774 0.053857354 0.038911285 -455.09526 0 Loop time of 4.4979 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 = -455.090770309 -455.095259953 -455.095259953 Force two-norm initial, final = 1.38282 8.46002e-05 Force max component initial, final = 1.32211 4.9892e-05 Final line search alpha, max atom move = 1 4.9892e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5007 | 3.5007 | 3.5007 | 0.0 | 77.83 Neigh | 0.4293 | 0.4293 | 0.4293 | 0.0 | 9.54 Comm | 0.16606 | 0.16606 | 0.16606 | 0.0 | 3.69 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 Modify | 0.021282 | 0.021282 | 0.021282 | 0.0 | 0.47 Other | | 0.3804 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24982 ave 24982 max 24982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24982 Ave neighs/atom = 215.362 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684253 -455.23448 -455.23448 -496.09438 328.02541 89.926848 -1906.2354 -455.23448 0 1684300 -455.24029 -455.24029 170.86997 186.29238 133.02405 193.29349 -455.24029 0 1684400 -455.24073 -455.24073 15.782427 24.998503 -1.3175821 23.666358 -455.24073 0 1684500 -455.24077 -455.24077 -23.92672 -23.868189 -24.878388 -23.033584 -455.24077 0 1684600 -455.24077 -455.24077 -0.9816141 -3.4367281 0.13295399 0.3589318 -455.24077 0 1684700 -455.24077 -455.24077 -0.01737808 0.045663133 0.0629594 -0.16075677 -455.24077 0 1684800 -455.24077 -455.24077 -0.033372398 0.0077030676 0.075840271 -0.18366053 -455.24077 0 1684900 -455.24077 -455.24077 -0.00091056422 0.00033183073 0.0045161682 -0.0075796915 -455.24077 0 1685000 -455.24077 -455.24077 -0.00081903002 -0.00086848564 -0.00085574628 -0.00073285815 -455.24077 0 1685100 -455.24077 -455.24077 -1.447954e-07 -3.6856374e-08 -2.1460884e-07 -1.8292099e-07 -455.24077 0 1685141 -455.24077 -455.24077 -2.3681158e-09 -3.1188261e-09 -3.7842097e-09 -2.0131145e-10 -455.24077 0 Loop time of 8.82866 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.23448465 -455.240770187 -455.240770187 Force two-norm initial, final = 1.64097 5.63253e-12 Force max component initial, final = 1.56308 3.10192e-12 Final line search alpha, max atom move = 1 3.10192e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0875 | 7.0875 | 7.0875 | 0.0 | 80.28 Neigh | 0.57482 | 0.57482 | 0.57482 | 0.0 | 6.51 Comm | 0.4524 | 0.4524 | 0.4524 | 0.0 | 5.12 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.022175 | 0.022175 | 0.022175 | 0.0 | 0.25 Other | | 0.6914 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24974 ave 24974 max 24974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24974 Ave neighs/atom = 215.293 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685141 -455.40674 -455.40674 -429.23532 412.97233 133.26908 -1833.9474 -455.40674 0 1685200 -455.4134 -455.4134 -19.922783 -121.17552 34.308771 27.098404 -455.4134 0 1685300 -455.41371 -455.41371 -27.105869 -39.076642 -10.220159 -32.020807 -455.41371 0 1685400 -455.41372 -455.41372 -2.782754 1.3324702 -8.4497043 -1.2310277 -455.41372 0 1685500 -455.41372 -455.41372 4.6414922 -0.68652908 3.332566 11.27844 -455.41372 0 1685600 -455.41372 -455.41372 -0.012711076 -0.024748534 -0.046251799 0.032867105 -455.41372 0 1685700 -455.41372 -455.41372 -6.8625517e-05 -0.00013303477 -0.00058426226 0.00051142048 -455.41372 0 1685800 -455.41372 -455.41372 1.8756824e-05 1.0516649e-05 3.4448456e-05 1.1305367e-05 -455.41372 0 1685900 -455.41372 -455.41372 4.2541239e-07 8.5246327e-07 1.1387643e-06 -7.1499036e-07 -455.41372 0 1686000 -455.41372 -455.41372 -1.9779389e-08 -4.0322589e-08 1.934356e-09 -2.0949935e-08 -455.41372 0 1686020 -455.41372 -455.41372 -4.3427505e-09 -9.0697098e-09 -5.3590187e-10 -3.4226398e-09 -455.41372 0 Loop time of 8.74535 on 1 procs for 879 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.406742668 -455.413720287 -455.413720287 Force two-norm initial, final = 1.61385 1.03889e-11 Force max component initial, final = 1.50323 7.43075e-12 Final line search alpha, max atom move = 1 7.43075e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.054 | 7.054 | 7.054 | 0.0 | 80.66 Neigh | 0.49407 | 0.49407 | 0.49407 | 0.0 | 5.65 Comm | 0.34982 | 0.34982 | 0.34982 | 0.0 | 4.00 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.0017369 | 0.0017369 | 0.0017369 | 0.0 | 0.02 Other | | 0.8454 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24982 ave 24982 max 24982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24982 Ave neighs/atom = 215.362 Neighbor list builds = 110 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686020 -455.60108 -455.60108 -474.98746 414.57188 177.59108 -2017.1253 -455.60108 0 1686100 -455.6096 -455.6096 -1.2123208 -10.067742 7.5459123 -1.1151322 -455.6096 0 1686200 -455.60975 -455.60975 -0.48295682 -0.91277696 2.0802443 -2.6163378 -455.60975 0 1686300 -455.60975 -455.60975 1.1120759 0.65571209 -0.87765826 3.5581737 -455.60975 0 1686400 -455.60975 -455.60975 -0.2472255 -0.18955145 0.65044849 -1.2025735 -455.60975 0 1686500 -455.60975 -455.60975 -0.12779494 -0.38879147 0.41668389 -0.41127724 -455.60975 0 1686600 -455.60975 -455.60975 -0.41909606 -0.41687633 -0.32014038 -0.52027148 -455.60975 0 1686700 -455.60975 -455.60975 -0.0057787764 -0.009093571 -0.013291689 0.0050489313 -455.60975 0 1686734 -455.60975 -455.60975 0.0071906293 0.0086765971 0.0074400512 0.0054552394 -455.60975 0 Loop time of 7.04872 on 1 procs for 714 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.601077893 -455.60974793 -455.60974793 Force two-norm initial, final = 1.77137 2.20036e-05 Force max component initial, final = 1.65284 7.10605e-06 Final line search alpha, max atom move = 1 7.10605e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7969 | 5.7969 | 5.7969 | 0.0 | 82.24 Neigh | 0.35482 | 0.35482 | 0.35482 | 0.0 | 5.03 Comm | 0.27423 | 0.27423 | 0.27423 | 0.0 | 3.89 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.042345 | 0.042345 | 0.042345 | 0.0 | 0.60 Other | | 0.5801 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686734 -455.81089 -455.81089 -437.09655 559.29394 240.25448 -2110.8381 -455.81089 0 1686800 -455.82052 -455.82052 9.9426045 15.09829 -28.661867 43.39139 -455.82052 0 1686900 -455.8207 -455.8207 -1.8663589 1.2470028 -13.143037 6.2969573 -455.8207 0 1687000 -455.82071 -455.82071 -1.2072042 1.1174557 -2.3446737 -2.3943945 -455.82071 0 1687100 -455.82071 -455.82071 -0.28192605 -0.75406313 -0.22515015 0.13343513 -455.82071 0 1687200 -455.82071 -455.82071 -0.042088938 -0.097701727 -0.055669388 0.027104302 -455.82071 0 1687300 -455.82071 -455.82071 -0.0007855008 0.00033234456 -0.0012550191 -0.0014338279 -455.82071 0 1687400 -455.82071 -455.82071 -1.5900335e-06 5.82226e-06 1.2163167e-05 -2.2755528e-05 -455.82071 0 1687500 -455.82071 -455.82071 7.1057254e-08 4.4405692e-09 1.5511724e-07 5.361395e-08 -455.82071 0 1687548 -455.82071 -455.82071 1.602469e-09 5.9386178e-09 7.1900747e-10 -1.8502181e-09 -455.82071 0 Loop time of 8.08928 on 1 procs for 814 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.810888252 -455.820709604 -455.820709604 Force two-norm initial, final = 1.88146 8.67171e-12 Force max component initial, final = 1.72903 4.86177e-12 Final line search alpha, max atom move = 1 4.86177e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6195 | 6.6195 | 6.6195 | 0.0 | 81.83 Neigh | 0.48616 | 0.48616 | 0.48616 | 0.0 | 6.01 Comm | 0.27705 | 0.27705 | 0.27705 | 0.0 | 3.42 Output | 0.020771 | 0.020771 | 0.020771 | 0.0 | 0.26 Modify | 0.0015702 | 0.0015702 | 0.0015702 | 0.0 | 0.02 Other | | 0.6842 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687548 -456.02845 -456.02845 -508.97024 448.93015 193.11247 -2168.9534 -456.02845 0 1687600 -456.03878 -456.03878 -19.19084 -3.2520713 9.8546165 -64.175066 -456.03878 0 1687700 -456.03914 -456.03914 26.427684 7.16298 -9.314953 81.435026 -456.03914 0 1687800 -456.03915 -456.03915 3.933641 1.1069282 6.271193 4.4228017 -456.03915 0 1687900 -456.03915 -456.03915 -4.3106398 -7.0377175 -0.81129316 -5.0829087 -456.03915 0 1688000 -456.03915 -456.03915 0.030139659 -0.50987401 0.26358144 0.33671155 -456.03915 0 1688100 -456.03915 -456.03915 -0.0001380171 -0.0068684578 0.0034696865 0.00298472 -456.03915 0 1688200 -456.03915 -456.03915 2.5571583e-05 2.1799531e-05 3.6772539e-05 1.814268e-05 -456.03915 0 1688268 -456.03915 -456.03915 -2.1584612e-08 -4.6513617e-07 4.2755118e-07 -2.7168847e-08 -456.03915 0 Loop time of 7.39635 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.028448966 -456.039151254 -456.039151254 Force two-norm initial, final = 1.90814 1.19341e-09 Force max component initial, final = 1.77605 3.80658e-10 Final line search alpha, max atom move = 1 3.80658e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8303 | 5.8303 | 5.8303 | 0.0 | 78.83 Neigh | 0.71836 | 0.71836 | 0.71836 | 0.0 | 9.71 Comm | 0.22949 | 0.22949 | 0.22949 | 0.0 | 3.10 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0014095 | 0.0014095 | 0.0014095 | 0.0 | 0.02 Other | | 0.6165 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 142 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688268 -456.24671 -456.24671 -504.7498 345.84638 258.89385 -2118.9896 -456.24671 0 1688300 -456.25615 -456.25615 -123.85256 -133.15301 -270.05161 31.646943 -456.25615 0 1688400 -456.25722 -456.25722 14.08259 11.962196 -17.450532 47.736104 -456.25722 0 1688500 -456.25726 -456.25726 -0.41820096 -0.52862061 0.15914268 -0.88512495 -456.25726 0 1688600 -456.25726 -456.25726 -0.12929772 -0.18975078 -0.27571246 0.077570067 -456.25726 0 1688689 -456.25726 -456.25726 -0.013805643 -0.027232831 -0.031341162 0.017157064 -456.25726 0 Loop time of 4.51687 on 1 procs for 421 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.246712959 -456.257257273 -456.257257273 Force two-norm initial, final = 1.85831 4.91297e-05 Force max component initial, final = 1.73452 2.56457e-05 Final line search alpha, max atom move = 1 2.56457e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3401 | 3.3401 | 3.3401 | 0.0 | 73.95 Neigh | 0.63459 | 0.63459 | 0.63459 | 0.0 | 14.05 Comm | 0.1395 | 0.1395 | 0.1395 | 0.0 | 3.09 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.017216 | 0.017216 | 0.017216 | 0.0 | 0.38 Other | | 0.3853 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688689 -456.45323 -456.45323 -411.82233 253.45025 457.99452 -1946.9118 -456.45323 0 1688700 -456.46008 -456.46008 117.0509 -82.661161 123.81993 309.99395 -456.46008 0 1688800 -456.46227 -456.46227 -87.485503 -129.76554 -39.413842 -93.277126 -456.46227 0 1688900 -456.46242 -456.46242 1.1755068 2.1288333 0.53823618 0.85945103 -456.46242 0 1689000 -456.46243 -456.46243 1.3727809 0.95744814 1.6511479 1.5097467 -456.46243 0 1689100 -456.46243 -456.46243 -0.0058253372 -0.0099431118 0.0095548543 -0.017087754 -456.46243 0 1689200 -456.46243 -456.46243 0.0019396436 0.0035475376 -0.00094800409 0.0032193973 -456.46243 0 1689300 -456.46243 -456.46243 -6.4362071e-05 -0.00022800361 0.00014180711 -0.00010688971 -456.46243 0 1689400 -456.46243 -456.46243 -3.8732717e-06 -3.4460646e-06 -4.4185651e-06 -3.7551855e-06 -456.46243 0 1689500 -456.46243 -456.46243 -1.5668402e-07 -1.117152e-07 -1.4761535e-07 -2.107215e-07 -456.46243 0 1689531 -456.46243 -456.46243 3.7773635e-08 1.5591636e-09 -7.0954004e-10 1.1247128e-07 -456.46243 0 Loop time of 8.63567 on 1 procs for 842 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 = -456.453229521 -456.462427024 -456.462427024 Force two-norm initial, final = 1.73165 9.34113e-11 Force max component initial, final = 1.59311 9.20555e-11 Final line search alpha, max atom move = 1 9.20555e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8416 | 6.8416 | 6.8416 | 0.0 | 79.22 Neigh | 0.7396 | 0.7396 | 0.7396 | 0.0 | 8.56 Comm | 0.33527 | 0.33527 | 0.33527 | 0.0 | 3.88 Output | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.00 Modify | 0.0016296 | 0.0016296 | 0.0016296 | 0.0 | 0.02 Other | | 0.7173 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4786 ave 4786 max 4786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 163 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689531 -456.63523 -456.63523 -358.07269 65.097717 554.10023 -1693.416 -456.63523 0 1689600 -456.64228 -456.64228 -91.446301 -71.21251 -24.175893 -178.9505 -456.64228 0 1689700 -456.64241 -456.64241 -0.9036857 -1.0342174 0.61584339 -2.2926831 -456.64241 0 1689800 -456.64241 -456.64241 1.3804743 3.1331381 0.064068047 0.94421662 -456.64241 0 1689900 -456.64241 -456.64241 -0.60510629 -0.72972239 -0.17249211 -0.91310438 -456.64241 0 1689991 -456.64241 -456.64241 0.00040168882 0.00012183741 0.00070261037 0.00038061867 -456.64241 0 Loop time of 4.69501 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 = -456.635225578 -456.642408913 -456.642408913 Force two-norm initial, final = 1.53063 1.08728e-05 Force max component initial, final = 1.38531 3.02238e-06 Final line search alpha, max atom move = 1 3.02238e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7988 | 3.7988 | 3.7988 | 0.0 | 80.91 Neigh | 0.36445 | 0.36445 | 0.36445 | 0.0 | 7.76 Comm | 0.16767 | 0.16767 | 0.16767 | 0.0 | 3.57 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.021375 | 0.021375 | 0.021375 | 0.0 | 0.46 Other | | 0.3425 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689991 -456.78246 -456.78246 -160.4093 56.182653 664.52453 -1201.9351 -456.78246 0 1690000 -456.78548 -456.78548 -258.32873 -382.18992 -148.26542 -244.53084 -456.78548 0 1690100 -456.7867 -456.7867 77.738222 105.36055 31.953825 95.900289 -456.7867 0 1690200 -456.78673 -456.78673 1.9700665 3.792697 0.74025065 1.3772519 -456.78673 0 1690300 -456.78674 -456.78674 0.39506509 0.328759 -0.40838288 1.2648192 -456.78674 0 1690400 -456.78674 -456.78674 -1.2137957 0.45486635 -1.6215384 -2.4747151 -456.78674 0 1690500 -456.78674 -456.78674 0.092195221 0.029602743 0.12932131 0.11766161 -456.78674 0 1690600 -456.78674 -456.78674 -0.0041979363 -0.0016275565 -0.008609433 -0.0023568193 -456.78674 0 1690637 -456.78674 -456.78674 0.0082291333 -0.017076592 0.019585163 0.022178828 -456.78674 0 Loop time of 6.34993 on 1 procs for 646 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 = -456.782462428 -456.786736359 -456.786736359 Force two-norm initial, final = 1.1825 2.83805e-05 Force max component initial, final = 0.983024 1.81438e-05 Final line search alpha, max atom move = 1 1.81438e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1953 | 5.1953 | 5.1953 | 0.0 | 81.82 Neigh | 0.35934 | 0.35934 | 0.35934 | 0.0 | 5.66 Comm | 0.27014 | 0.27014 | 0.27014 | 0.0 | 4.25 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.01 Modify | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 0.02 Other | | 0.5236 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 76 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690637 -456.88799 -456.88799 -17.964428 -39.64198 775.13315 -789.38445 -456.88799 0 1690700 -456.89002 -456.89002 42.079953 82.397923 -26.028585 69.870521 -456.89002 0 1690800 -456.8901 -456.8901 -6.811936 -5.5661708 -14.019572 -0.85006538 -456.8901 0 1690900 -456.8901 -456.8901 0.70704995 -0.42820513 -2.2986204 4.8479754 -456.8901 0 1691000 -456.8901 -456.8901 0.36432589 0.34067541 0.24112289 0.51117936 -456.8901 0 1691100 -456.8901 -456.8901 -0.045951865 -0.011062386 0.094382439 -0.22117565 -456.8901 0 1691200 -456.8901 -456.8901 -0.01895044 -0.073190733 -0.042301409 0.058640822 -456.8901 0 1691300 -456.8901 -456.8901 -0.026755838 -0.04129474 0.15165359 -0.19062636 -456.8901 0 1691400 -456.8901 -456.8901 -0.016410501 -0.093736654 0.05625926 -0.01175411 -456.8901 0 1691500 -456.8901 -456.8901 -2.0217605e-06 -3.3000117e-05 3.0279944e-05 -3.3451077e-06 -456.8901 0 1691600 -456.8901 -456.8901 -1.9066238e-07 1.2408767e-07 -4.0432979e-07 -2.9174502e-07 -456.8901 0 1691700 -456.8901 -456.8901 1.3058053e-09 1.9451289e-09 6.7665853e-10 1.2956284e-09 -456.8901 0 1691800 -456.8901 -456.8901 -2.0289485e-08 6.6389472e-09 -2.4480815e-08 -4.3026588e-08 -456.8901 0 1691825 -456.8901 -456.8901 -5.7609095e-10 -3.5070252e-10 1.0275456e-09 -2.4051159e-09 -456.8901 0 Loop time of 11.4664 on 1 procs for 1188 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.887985415 -456.890100143 -456.890100143 Force two-norm initial, final = 0.939924 3.37997e-12 Force max component initial, final = 0.645545 1.96724e-12 Final line search alpha, max atom move = 1 1.96724e-12 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5245 | 9.5245 | 9.5245 | 0.0 | 83.06 Neigh | 0.4249 | 0.4249 | 0.4249 | 0.0 | 3.71 Comm | 0.53887 | 0.53887 | 0.53887 | 0.0 | 4.70 Output | 0.020858 | 0.020858 | 0.020858 | 0.0 | 0.18 Modify | 0.022702 | 0.022702 | 0.022702 | 0.0 | 0.20 Other | | 0.9345 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691825 -456.95078 -456.95078 61.775039 -270.50472 836.18725 -380.35741 -456.95078 0 1691900 -456.95143 -456.95143 0.78576014 -14.401 4.2435551 12.514725 -456.95143 0 1692000 -456.95143 -456.95143 0.64764671 -0.50333089 2.1947604 0.25151067 -456.95143 0 1692100 -456.95143 -456.95143 -1.1769791 -2.0392816 -0.42830676 -1.0633489 -456.95143 0 1692200 -456.95143 -456.95143 -0.028389481 -0.037562266 -0.050398118 0.0027919418 -456.95143 0 1692300 -456.95143 -456.95143 0.0041693555 -0.0072076664 0.0070452812 0.012670452 -456.95143 0 1692400 -456.95143 -456.95143 1.0071365e-05 -6.9257588e-05 0.0001192365 -1.9764812e-05 -456.95143 0 1692500 -456.95143 -456.95143 3.0765135e-07 7.6587352e-08 -1.8163715e-07 1.0280039e-06 -456.95143 0 1692600 -456.95143 -456.95143 7.8579885e-09 1.9066034e-08 -1.3691074e-08 1.8199005e-08 -456.95143 0 1692694 -456.95143 -456.95143 -9.045762e-09 -1.357015e-08 -1.7265769e-08 3.6986327e-09 -456.95143 0 Loop time of 8.21647 on 1 procs for 869 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 = -456.950779304 -456.95143198 -456.95143198 Force two-norm initial, final = 0.795147 2.63295e-11 Force max component initial, final = 0.683761 1.41145e-11 Final line search alpha, max atom move = 1 1.41145e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7565 | 6.7565 | 6.7565 | 0.0 | 82.23 Neigh | 0.14447 | 0.14447 | 0.14447 | 0.0 | 1.76 Comm | 0.36011 | 0.36011 | 0.36011 | 0.0 | 4.38 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.0016844 | 0.0016844 | 0.0016844 | 0.0 | 0.02 Other | | 0.9534 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4790 ave 4790 max 4790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 32 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692694 -456.96784 -456.96784 -34.612914 -783.8575 827.64541 -147.62666 -456.96784 0 1692700 -456.96811 -456.96811 20.261916 39.301033 2.7754532 18.709261 -456.96811 0 1692800 -456.96814 -456.96814 0.35359578 -0.081486966 2.6105411 -1.4682668 -456.96814 0 1692900 -456.96815 -456.96815 -0.060147653 -0.16683162 -0.073751918 0.060140578 -456.96815 0 1693000 -456.96815 -456.96815 0.010085547 0.010948732 0.0034142669 0.015893642 -456.96815 0 1693038 -456.96815 -456.96815 0.0014562129 -0.0037164234 -0.00082524107 0.0089103031 -456.96815 0 Loop time of 3.30124 on 1 procs for 344 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 = -456.967835417 -456.968145801 -456.968145801 Force two-norm initial, final = 0.941287 2.07235e-05 Force max component initial, final = 0.676799 7.28647e-06 Final line search alpha, max atom move = 1 7.28647e-06 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8064 | 2.8064 | 2.8064 | 0.0 | 85.01 Neigh | 0.12637 | 0.12637 | 0.12637 | 0.0 | 3.83 Comm | 0.17379 | 0.17379 | 0.17379 | 0.0 | 5.26 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.02 Other | | 0.1938 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693038 -456.94674 -456.94674 45.875565 -881.87406 829.30898 190.19177 -456.94674 0 1693100 -456.9471 -456.9471 2.3952769 0.4815015 1.7431885 4.9611407 -456.9471 0 1693200 -456.9471 -456.9471 0.23091915 2.5230189 -2.1981925 0.36793109 -456.9471 0 1693300 -456.9471 -456.9471 0.32482656 -0.77369883 1.3001504 0.4480281 -456.9471 0 1693400 -456.9471 -456.9471 -0.073230093 -0.037974372 -0.071852602 -0.10986331 -456.9471 0 1693500 -456.9471 -456.9471 -0.00013022061 0.00044836758 -0.0013352605 0.00049623113 -456.9471 0 1693600 -456.9471 -456.9471 -4.8721022e-06 -1.9029013e-05 -6.5591331e-06 1.0971839e-05 -456.9471 0 1693700 -456.9471 -456.9471 1.8700665e-07 2.1950172e-07 1.4263056e-07 1.9888766e-07 -456.9471 0 1693779 -456.9471 -456.9471 -4.7129545e-11 -1.0316537e-08 3.0354658e-09 7.139683e-09 -456.9471 0 Loop time of 6.9256 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 = -456.946744811 -456.947104027 -456.947104027 Force two-norm initial, final = 1.00368 1.28734e-11 Force max component initial, final = 0.72113 8.43946e-12 Final line search alpha, max atom move = 1 8.43946e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9399 | 5.9399 | 5.9399 | 0.0 | 85.77 Neigh | 0.11443 | 0.11443 | 0.11443 | 0.0 | 1.65 Comm | 0.15272 | 0.15272 | 0.15272 | 0.0 | 2.21 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.021839 | 0.021839 | 0.021839 | 0.0 | 0.32 Other | | 0.6965 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 20 Dangerous builds = 10 All done Total wall time: 4:42:02 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.56184 3.56184 3.56184 Created orthogonal box = (0 0 0) to (4.36234 2.5186 119.273) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.81645 5.0372 6.16928 Created 116 atoms 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 2 1 29 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff 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) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -455.16629 -455.16629 3530.1918 -3367.815 -3367.815 17326.205 -455.16629 0 100 -455.92918 -455.92918 -281.9852 -136.40808 -171.33529 -538.21224 -455.92918 0 200 -455.94168 -455.94168 30.326756 45.825161 37.543585 7.6115221 -455.94168 0 300 -456.22531 -456.22531 2505.0898 2615.9112 1065.2266 3834.1317 -456.22531 0 400 -456.68239 -456.68239 -1510.4578 -1053.893 -1730.1257 -1747.3548 -456.68239 0 500 -456.92062 -456.92062 935.33043 887.53293 1205.4376 713.02081 -456.92062 0 600 -456.94034 -456.94034 12.180941 44.982704 235.00856 -243.44844 -456.94034 0 700 -456.95566 -456.95566 -472.94688 70.93522 -633.28638 -856.48948 -456.95566 0 800 -456.96592 -456.96592 35.264682 76.981511 4.0469637 24.765571 -456.96592 0 900 -456.97086 -456.97086 139.82056 149.57555 320.11343 -50.2273 -456.97086 0 1000 -456.97821 -456.97821 -18.818122 -48.267675 -7.890143 -0.2965463 -456.97821 0 1100 -456.98005 -456.98005 -12.897928 -244.11257 393.69339 -188.2746 -456.98005 0 1200 -456.98226 -456.98226 -33.10779 -56.449201 -23.566696 -19.307473 -456.98226 0 1300 -456.98262 -456.98262 -23.090844 2.7237555 0.19038777 -72.186677 -456.98262 0 1400 -456.98275 -456.98275 -20.299345 -28.342082 3.8684721 -36.424427 -456.98275 0 1500 -456.98279 -456.98279 1.0758301 -11.284608 19.192155 -4.680056 -456.98279 0 1600 -456.98281 -456.98281 -6.3492365 3.9382267 -12.467781 -10.518155 -456.98281 0 1700 -456.98286 -456.98286 0.22170329 3.0590682 -1.8919138 -0.50204449 -456.98286 0 1800 -456.98286 -456.98286 -0.79661918 -1.3277651 -0.23584637 -0.82624609 -456.98286 0 1900 -456.98286 -456.98286 0.17870209 0.091395276 0.14065504 0.30405595 -456.98286 0 2000 -456.98286 -456.98286 -0.10557025 0.54769734 0.32204464 -1.1864527 -456.98286 0 2100 -456.98286 -456.98286 -0.23091037 -0.20446039 -0.28870176 -0.19956897 -456.98286 0 2200 -456.98286 -456.98286 -0.037707644 -0.070292537 -0.0058082439 -0.03702215 -456.98286 0 2287 -456.98286 -456.98286 0.0053331241 0.0030949609 0.0071289284 0.0057754829 -456.98286 0 Loop time of 26.3308 on 1 procs for 2287 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.166286211 -456.98285967 -456.98285967 Force two-norm initial, final = 16.3186 1.03854e-05 Force max component initial, final = 14.1714 5.81313e-06 Final line search alpha, max atom move = 1 5.81313e-06 Iterations, force evaluations = 2287 4573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.12 | 18.12 | 18.12 | 0.0 | 68.82 Neigh | 4.945 | 4.945 | 4.945 | 0.0 | 18.78 Comm | 1.1334 | 1.1334 | 1.1334 | 0.0 | 4.30 Output | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.132 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4819 ave 4819 max 4819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 1006 Dangerous builds = 591 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 : 2287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2287 -455.04831 -455.04831 4017.935 4012.1633 -10501.085 18542.727 -455.04831 0 2300 -455.77644 -455.77644 -884.95935 -190.1424 -1137.5176 -1327.2181 -455.77644 0 2400 -456.70205 -456.70205 2518.8508 992.85729 5149.4708 1414.2243 -456.70205 0 2500 -456.93952 -456.93952 -223.60449 250.77232 -652.63952 -268.94626 -456.93952 0 2600 -456.96231 -456.96231 -223.6143 -30.349777 -477.60165 -162.89146 -456.96231 0 2700 -456.9657 -456.9657 21.442726 41.13573 15.842505 7.3499433 -456.9657 0 2800 -456.9673 -456.9673 -0.64413757 85.678188 -68.219129 -19.391472 -456.9673 0 2900 -456.96779 -456.96779 1.3716011 4.2906 13.195128 -13.370924 -456.96779 0 3000 -456.96802 -456.96802 -3.7779825 1.8976611 19.223231 -32.45484 -456.96802 0 3100 -456.96813 -456.96813 7.5239067 56.966693 -17.331333 -17.06364 -456.96813 0 3200 -456.96829 -456.96829 2.7929151 7.4624043 3.4424594 -2.5261183 -456.96829 0 3300 -456.96831 -456.96831 -8.6319186 -11.294294 -21.683835 7.0823729 -456.96831 0 3400 -456.96833 -456.96833 1.1245549 0.29207764 1.9630444 1.1185425 -456.96833 0 3500 -456.96833 -456.96833 -2.4201167 -11.583277 0.39406258 3.9288641 -456.96833 0 3600 -456.96833 -456.96833 -0.40116331 -0.099819636 -1.1676127 0.063942435 -456.96833 0 3700 -456.96833 -456.96833 0.11528189 0.90474016 -0.063773258 -0.49512122 -456.96833 0 3800 -456.96834 -456.96834 -0.20048057 2.4301336 -5.0494573 2.017882 -456.96834 0 3900 -456.96834 -456.96834 -4.9309516 -4.2407505 -5.7425392 -4.8095649 -456.96834 0 4000 -456.96834 -456.96834 -0.067016206 0.57883602 -0.31004505 -0.46983959 -456.96834 0 4100 -456.96834 -456.96834 -0.080385629 -0.05084081 -0.097811182 -0.092504896 -456.96834 0 4200 -456.96834 -456.96834 -0.00065861688 -0.00018971316 0.0038307977 -0.0056169352 -456.96834 0 4254 -456.96834 -456.96834 -0.038999789 -0.025394132 -0.030824497 -0.060780738 -456.96834 0 Loop time of 20.926 on 1 procs for 1967 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -455.048307249 -456.968336999 -456.968336999 Force two-norm initial, final = 19.1691 5.99025e-05 Force max component initial, final = 15.1631 4.97003e-05 Final line search alpha, max atom move = 1 4.97003e-05 Iterations, force evaluations = 1967 3933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.141 | 16.141 | 16.141 | 0.0 | 77.14 Neigh | 2.408 | 2.408 | 2.408 | 0.0 | 11.51 Comm | 0.70989 | 0.70989 | 0.70989 | 0.0 | 3.39 Output | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.666 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 526 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4254 -456.96782 -456.96782 1.0858556 -137.6674 136.38596 4.53901 -456.96782 0 4300 -456.96782 -456.96782 -0.10514667 -0.25417523 -0.21955031 0.15828552 -456.96782 0 4400 -456.96782 -456.96782 0.17402595 0.11805974 0.11183722 0.29218088 -456.96782 0 4500 -456.96782 -456.96782 -0.0035671378 0.026967327 -0.015960566 -0.021708174 -456.96782 0 4600 -456.96782 -456.96782 -0.0041453762 0.00058898219 -0.014696854 0.0016717434 -456.96782 0 4615 -456.96782 -456.96782 -0.00010902957 -0.00052843249 -0.00059659643 0.0007979402 -456.96782 0 Loop time of 3.31365 on 1 procs for 361 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 = -456.967817589 -456.967824806 -456.967824806 Force two-norm initial, final = 0.158573 3.2631e-06 Force max component initial, final = 0.112574 7.92889e-07 Final line search alpha, max atom move = 1 7.92889e-07 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8989 | 2.8989 | 2.8989 | 0.0 | 87.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10802 | 0.10802 | 0.10802 | 0.0 | 3.26 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.02 Other | | 0.3058 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 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 : 4615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4615 -456.96631 -456.96631 3.2498012 -140.00592 136.25072 13.504599 -456.96631 0 4700 -456.96632 -456.96632 -0.046712938 -0.95016086 0.02857358 0.78144847 -456.96632 0 4800 -456.96632 -456.96632 -0.037607094 -0.053009257 -0.12832803 0.068516007 -456.96632 0 4900 -456.96632 -456.96632 -0.00096775272 -0.0066520371 0.00027490955 0.0034738694 -456.96632 0 4939 -456.96632 -456.96632 0.0069102755 0.0078787144 0.0037393732 0.0091127389 -456.96632 0 Loop time of 2.98324 on 1 procs for 324 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 = -456.966307638 -456.966315308 -456.966315308 Force two-norm initial, final = 0.16023 1.24217e-05 Force max component initial, final = 0.114486 7.45169e-06 Final line search alpha, max atom move = 1 7.45169e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5743 | 2.5743 | 2.5743 | 0.0 | 86.29 Neigh | 0.0016263 | 0.0016263 | 0.0016263 | 0.0 | 0.05 Comm | 0.11429 | 0.11429 | 0.11429 | 0.0 | 3.83 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.00 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.02 Other | | 0.2922 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4939 -456.96384 -456.96384 5.298015 -142.06849 135.93092 22.031617 -456.96384 0 5000 -456.96385 -456.96385 0.031519164 -0.067434033 0.1208274 0.041164127 -456.96385 0 5100 -456.96385 -456.96385 0.14320886 0.14986793 0.071117663 0.208641 -456.96385 0 5200 -456.96385 -456.96385 0.0092906252 -0.0013714734 0.013038158 0.016205191 -456.96385 0 5272 -456.96385 -456.96385 0.0032275307 0.00096026243 0.0062159399 0.0025063898 -456.96385 0 Loop time of 3.09971 on 1 procs for 333 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 = -456.963841949 -456.9638504 -456.9638504 Force two-norm initial, final = 0.161953 5.60751e-06 Force max component initial, final = 0.116173 5.08266e-06 Final line search alpha, max atom move = 1 5.08266e-06 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.698 | 2.698 | 2.698 | 0.0 | 87.04 Neigh | 0.039966 | 0.039966 | 0.039966 | 0.0 | 1.29 Comm | 0.037645 | 0.037645 | 0.037645 | 0.0 | 1.21 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.02 Other | | 0.3233 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5272 -456.96046 -456.96046 7.2479282 -143.85163 135.45175 30.143667 -456.96046 0 5300 -456.96047 -456.96047 -2.9559447 -3.4257566 -1.2923718 -4.1497057 -456.96047 0 5400 -456.96047 -456.96047 -0.12825159 -0.23810185 0.0019403842 -0.14859331 -456.96047 0 5500 -456.96047 -456.96047 -0.00081688403 -0.00093825196 -0.00080602913 -0.00070637101 -456.96047 0 5563 -456.96047 -456.96047 6.7624437e-06 8.6045279e-05 2.7364929e-05 -9.3122877e-05 -456.96047 0 Loop time of 2.71508 on 1 procs for 291 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 = -456.960464276 -456.960473783 -456.960473783 Force two-norm initial, final = 0.163696 1.39964e-07 Force max component initial, final = 0.117632 7.61488e-08 Final line search alpha, max atom move = 1 7.61488e-08 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4569 | 2.4569 | 2.4569 | 0.0 | 90.49 Neigh | 0.003284 | 0.003284 | 0.003284 | 0.0 | 0.12 Comm | 0.11296 | 0.11296 | 0.11296 | 0.0 | 4.16 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.02 Other | | 0.1412 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5563 -456.95622 -456.95622 9.1074436 -145.3329 134.80824 37.846987 -456.95622 0 5600 -456.95623 -456.95623 2.4069021 -0.15151096 4.1185016 3.2537156 -456.95623 0 5700 -456.95623 -456.95623 -0.088855836 -0.10573715 -0.16095814 0.00012777913 -456.95623 0 5800 -456.95623 -456.95623 -0.0017496142 0.015735019 -0.031034899 0.010051037 -456.95623 0 5900 -456.95623 -456.95623 0.00083264763 0.0021519156 0.00034976481 -3.7375647e-06 -456.95623 0 5959 -456.95623 -456.95623 -0.0001861913 0.00019573624 -0.00059989049 -0.00015441965 -456.95623 0 Loop time of 3.66801 on 1 procs for 396 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 = -456.956219922 -456.956230707 -456.956230707 Force two-norm initial, final = 0.165394 5.60831e-07 Force max component initial, final = 0.118843 4.90524e-07 Final line search alpha, max atom move = 1 4.90524e-07 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1239 | 3.1239 | 3.1239 | 0.0 | 85.17 Neigh | 0.040067 | 0.040067 | 0.040067 | 0.0 | 1.09 Comm | 0.11434 | 0.11434 | 0.11434 | 0.0 | 3.12 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.02 Other | | 0.3888 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5959 -456.95116 -456.95116 10.876343 -146.5173 134.01689 45.129446 -456.95116 0 6000 -456.95117 -456.95117 1.699518 -4.7038882 6.2825603 3.5198819 -456.95117 0 6100 -456.95117 -456.95117 -0.0074248348 0.18124512 -0.083633293 -0.11988634 -456.95117 0 6200 -456.95117 -456.95117 0.029586081 0.016759032 -0.0084692292 0.08046844 -456.95117 0 6300 -456.95117 -456.95117 0.0081445434 0.0010951799 -0.0010773997 0.02441585 -456.95117 0 6400 -456.95117 -456.95117 1.9828531e-08 -1.1078765e-06 1.2372754e-06 -6.9913387e-08 -456.95117 0 6448 -456.95117 -456.95117 -4.0407366e-08 -3.817073e-08 -3.5922983e-08 -4.7128385e-08 -456.95117 0 Loop time of 4.53795 on 1 procs for 489 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 = -456.951155485 -456.951167719 -456.951167719 Force two-norm initial, final = 0.167011 1.05593e-10 Force max component initial, final = 0.119812 3.85383e-11 Final line search alpha, max atom move = 1 3.85383e-11 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9656 | 3.9656 | 3.9656 | 0.0 | 87.39 Neigh | 0.025287 | 0.025287 | 0.025287 | 0.0 | 0.56 Comm | 0.10268 | 0.10268 | 0.10268 | 0.0 | 2.26 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.02 Other | | 0.4433 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6448 -456.94532 -456.94532 12.549662 -147.40711 133.07606 51.980037 -456.94532 0 6500 -456.94533 -456.94533 -1.4355258 4.7379579 -2.6534288 -6.3911065 -456.94533 0 6600 -456.94533 -456.94533 0.112631 -0.41316213 0.64172883 0.10932631 -456.94533 0 6700 -456.94533 -456.94533 0.00081473021 -0.054061286 0.0073683381 0.049137138 -456.94533 0 6800 -456.94533 -456.94533 0.00072267717 0.0015059663 0.00039247322 0.00026959197 -456.94533 0 6864 -456.94533 -456.94533 0.00019033864 0.00028750702 9.7141844e-05 0.00018636705 -456.94533 0 Loop time of 3.86313 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 = -456.945318613 -456.945332419 -456.945332419 Force two-norm initial, final = 0.168504 2.94539e-07 Force max component initial, final = 0.120541 2.35122e-07 Final line search alpha, max atom move = 1 2.35122e-07 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4045 | 3.4045 | 3.4045 | 0.0 | 88.13 Neigh | 0.044184 | 0.044184 | 0.044184 | 0.0 | 1.14 Comm | 0.078461 | 0.078461 | 0.078461 | 0.0 | 2.03 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.041566 | 0.041566 | 0.041566 | 0.0 | 1.08 Other | | 0.2942 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6864 -456.93876 -456.93876 14.125168 -148.00345 131.98713 58.391825 -456.93876 0 6900 -456.93877 -456.93877 -0.74779777 -1.6659499 -1.9868943 1.4094509 -456.93877 0 7000 -456.93877 -456.93877 -0.0026482398 0.014734332 -0.025702117 0.0030230654 -456.93877 0 7086 -456.93877 -456.93877 0.0042145616 0.00260091 0.00087881813 0.0091639567 -456.93877 0 Loop time of 2.07492 on 1 procs for 222 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.938757764 -456.938773217 -456.938773217 Force two-norm initial, final = 0.169835 9.2634e-06 Force max component initial, final = 0.121029 7.49372e-06 Final line search alpha, max atom move = 1 7.49372e-06 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8168 | 1.8168 | 1.8168 | 0.0 | 87.56 Neigh | 0.0049431 | 0.0049431 | 0.0049431 | 0.0 | 0.24 Comm | 0.068847 | 0.068847 | 0.068847 | 0.0 | 3.32 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.00 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.02 Other | | 0.1838 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7086 -456.93152 -456.93152 15.605283 -148.30765 130.7548 64.368702 -456.93152 0 7100 -456.93154 -456.93154 -10.506747 -2.6365261 -12.799184 -16.084531 -456.93154 0 7200 -456.93154 -456.93154 -0.30153732 -2.1521664 2.6379914 -1.3904369 -456.93154 0 7300 -456.93154 -456.93154 0.35929217 0.17623588 1.1083 -0.20665933 -456.93154 0 7400 -456.93154 -456.93154 -0.19137899 -0.55635322 0.10818813 -0.12597187 -456.93154 0 7500 -456.93154 -456.93154 0.00025902912 0.0019452448 0.00022980821 -0.0013979656 -456.93154 0 7566 -456.93154 -456.93154 0.00013650546 -0.00043458875 1.8306415e-05 0.00082579871 -456.93154 0 Loop time of 4.44194 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 = -456.931521966 -456.931539101 -456.931539101 Force two-norm initial, final = 0.170974 8.32444e-07 Force max component initial, final = 0.121279 6.75293e-07 Final line search alpha, max atom move = 1 6.75293e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8381 | 3.8381 | 3.8381 | 0.0 | 86.41 Neigh | 0.041582 | 0.041582 | 0.041582 | 0.0 | 0.94 Comm | 0.10229 | 0.10229 | 0.10229 | 0.0 | 2.30 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.02 Other | | 0.4589 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7566 -456.92366 -456.92366 16.977078 -148.3306 129.38041 69.881417 -456.92366 0 7600 -456.92368 -456.92368 -0.80619803 -4.052531 1.1369453 0.49699164 -456.92368 0 7700 -456.92368 -456.92368 -0.086658326 0.077114662 -0.15723081 -0.17985883 -456.92368 0 7800 -456.92368 -456.92368 0.084801321 0.11332045 0.018822435 0.12226108 -456.92368 0 7866 -456.92368 -456.92368 0.020709726 0.0069644164 0.024340052 0.030824708 -456.92368 0 Loop time of 2.80772 on 1 procs for 300 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.923660613 -456.923679418 -456.923679418 Force two-norm initial, final = 0.171893 3.34961e-05 Force max component initial, final = 0.121299 2.52069e-05 Final line search alpha, max atom move = 1 2.52069e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4028 | 2.4028 | 2.4028 | 0.0 | 85.58 Neigh | 0.041688 | 0.041688 | 0.041688 | 0.0 | 1.48 Comm | 0.097466 | 0.097466 | 0.097466 | 0.0 | 3.47 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.02 Other | | 0.265 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7866 -456.91522 -456.91522 18.27276 -148.06114 127.89508 74.984346 -456.91522 0 7900 -456.91524 -456.91524 -0.57150527 -0.25890099 0.98973174 -2.4453466 -456.91524 0 8000 -456.91524 -456.91524 0.06956035 0.052170982 0.25868678 -0.10217671 -456.91524 0 8100 -456.91524 -456.91524 -0.0056291096 0.012485551 0.0094303242 -0.038803204 -456.91524 0 8129 -456.91524 -456.91524 -0.0012289964 0.037985562 -0.024405578 -0.017266973 -456.91524 0 Loop time of 2.47287 on 1 procs for 263 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 = -456.915223224 -456.915243664 -456.915243664 Force two-norm initial, final = 0.172588 4.16541e-05 Force max component initial, final = 0.12108 3.10656e-05 Final line search alpha, max atom move = 1 3.10656e-05 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0376 | 2.0376 | 2.0376 | 0.0 | 82.40 Neigh | 0.006526 | 0.006526 | 0.006526 | 0.0 | 0.26 Comm | 0.11203 | 0.11203 | 0.11203 | 0.0 | 4.53 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.02 Other | | 0.3161 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8129 -456.90626 -456.90626 19.424916 -147.4906 126.20435 79.560998 -456.90626 0 8200 -456.90628 -456.90628 0.3824791 -0.69948325 0.14665194 1.7002686 -456.90628 0 8300 -456.90628 -456.90628 0.06555498 -0.28152076 0.7086639 -0.2304782 -456.90628 0 8400 -456.90628 -456.90628 0.25280549 -0.20534429 0.29249196 0.67126879 -456.90628 0 8500 -456.90628 -456.90628 -0.22154092 -0.28650769 0.099640104 -0.47775517 -456.90628 0 8600 -456.90628 -456.90628 0.0017542872 -0.056612123 -0.032536712 0.094411697 -456.90628 0 8700 -456.90628 -456.90628 3.3680506e-06 9.957037e-05 -1.673034e-05 -7.2735878e-05 -456.90628 0 8800 -456.90628 -456.90628 2.6277817e-06 -1.0050466e-05 -2.0624637e-05 3.8558448e-05 -456.90628 0 8895 -456.90628 -456.90628 7.1189833e-08 3.3428751e-07 2.9130739e-07 -4.120254e-07 -456.90628 0 Loop time of 7.15859 on 1 procs for 766 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 = -456.906259316 -456.906281286 -456.906281286 Force two-norm initial, final = 0.17295 2.13842e-09 Force max component initial, final = 0.120614 3.61905e-10 Final line search alpha, max atom move = 1 3.61905e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2276 | 6.2276 | 6.2276 | 0.0 | 87.00 Neigh | 0.027886 | 0.027886 | 0.027886 | 0.0 | 0.39 Comm | 0.23589 | 0.23589 | 0.23589 | 0.0 | 3.30 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.062664 | 0.062664 | 0.062664 | 0.0 | 0.88 Other | | 0.6042 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8895 -456.89698 -456.89698 -43.237204 -254.05148 59.871117 64.468749 -456.89698 0 8900 -456.89699 -456.89699 -22.149537 -46.115227 30.701474 -51.034857 -456.89699 0 9000 -456.897 -456.897 0.16288353 0.16271103 0.19746552 0.12847403 -456.897 0 9100 -456.897 -456.897 -0.027127122 -0.038365036 -0.01118529 -0.031831041 -456.897 0 9164 -456.897 -456.897 -0.0001654173 -0.00058722812 -0.00037599392 0.00046697015 -456.897 0 Loop time of 2.50023 on 1 procs for 269 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 = -456.89697541 -456.896996297 -456.896996297 Force two-norm initial, final = 0.22059 2.1059e-06 Force max component initial, final = 0.207759 4.80258e-07 Final line search alpha, max atom move = 1 4.80258e-07 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2115 | 2.2115 | 2.2115 | 0.0 | 88.45 Neigh | 0.022156 | 0.022156 | 0.022156 | 0.0 | 0.89 Comm | 0.030162 | 0.030162 | 0.030162 | 0.0 | 1.21 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.02 Other | | 0.2358 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9164 -456.88736 -456.88736 20.603643 -146.95481 121.55497 87.210768 -456.88736 0 9200 -456.88738 -456.88738 -0.89371362 -1.7963808 0.19482039 -1.0795805 -456.88738 0 9300 -456.88739 -456.88739 -0.057883688 -0.87929086 0.40903481 0.29660498 -456.88739 0 9400 -456.88739 -456.88739 -0.15123734 0.17041548 -0.33105076 -0.29307676 -456.88739 0 9484 -456.88739 -456.88739 -0.0001421083 -0.0069772147 -0.0055587479 0.012109638 -456.88739 0 Loop time of 3.08504 on 1 procs for 320 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.887360485 -456.887385118 -456.887385118 Force two-norm initial, final = 0.173145 1.50145e-05 Force max component initial, final = 0.120174 9.90271e-06 Final line search alpha, max atom move = 1 9.90271e-06 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5368 | 2.5368 | 2.5368 | 0.0 | 82.23 Neigh | 0.089907 | 0.089907 | 0.089907 | 0.0 | 2.91 Comm | 0.13172 | 0.13172 | 0.13172 | 0.0 | 4.27 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.02 Other | | 0.3258 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 15 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9484 -456.87737 -456.87737 21.46788 -145.63591 119.52233 90.517223 -456.87737 0 9500 -456.87739 -456.87739 -0.7799853 1.4238439 0.99961619 -4.763416 -456.87739 0 9600 -456.8774 -456.8774 0.31323966 0.95613652 0.1861144 -0.20253194 -456.8774 0 9700 -456.8774 -456.8774 0.67519431 1.357509 0.64346946 0.024604457 -456.8774 0 9800 -456.8774 -456.8774 0.017724595 0.074288391 -0.073112871 0.051998265 -456.8774 0 9900 -456.8774 -456.8774 1.9734686e-05 -0.0031393457 0.0032390134 -4.0463691e-05 -456.8774 0 10000 -456.8774 -456.8774 1.2651533e-07 -3.0326438e-06 -2.4618738e-06 5.8740636e-06 -456.8774 0 10100 -456.8774 -456.8774 4.3327875e-08 7.6205469e-08 -1.0983283e-08 6.476144e-08 -456.8774 0 10200 -456.8774 -456.8774 -3.0959704e-08 -6.3973535e-08 -1.2129803e-08 -1.6775773e-08 -456.8774 0 10300 -456.8774 -456.8774 -9.4256235e-09 -2.9743174e-08 -8.7572231e-09 1.0223526e-08 -456.8774 0 10303 -456.8774 -456.8774 -7.0549103e-09 -4.7630391e-09 -1.7797064e-10 -1.6223721e-08 -456.8774 0 Loop time of 7.64864 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 = -456.87737098 -456.877396782 -456.877396782 Force two-norm initial, final = 0.17271 1.43384e-11 Force max component initial, final = 0.119097 1.32672e-11 Final line search alpha, max atom move = 1 1.32672e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7739 | 6.7739 | 6.7739 | 0.0 | 88.56 Neigh | 0.04739 | 0.04739 | 0.04739 | 0.0 | 0.62 Comm | 0.32795 | 0.32795 | 0.32795 | 0.0 | 4.29 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.01 Modify | 0.017899 | 0.017899 | 0.017899 | 0.0 | 0.23 Other | | 0.4811 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10303 -456.86712 -456.86712 -41.209518 -250.97764 53.150481 74.198606 -456.86712 0 10400 -456.86715 -456.86715 0.5472717 0.82541781 1.530496 -0.71409875 -456.86715 0 10500 -456.86715 -456.86715 0.34934661 0.50574953 0.23913517 0.30315511 -456.86715 0 10600 -456.86715 -456.86715 0.25708575 0.30823034 0.13432481 0.32870209 -456.86715 0 10700 -456.86715 -456.86715 -0.0022297102 0.044512938 -0.0026187447 -0.048583324 -456.86715 0 10800 -456.86715 -456.86715 -0.00099809481 -0.0029596474 -0.0027291791 0.002694542 -456.86715 0 10900 -456.86715 -456.86715 -3.3341985e-05 -3.5197461e-05 -2.0351434e-05 -4.447706e-05 -456.86715 0 11000 -456.86715 -456.86715 -3.5865062e-07 -2.0325565e-06 -1.2587918e-06 2.2153965e-06 -456.86715 0 11100 -456.86715 -456.86715 -8.5553022e-09 -5.7354464e-09 -4.2091186e-10 -1.9509548e-08 -456.86715 0 11102 -456.86715 -456.86715 6.7273656e-08 8.4837364e-08 7.9296496e-08 3.768711e-08 -456.86715 0 Loop time of 7.44262 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 = -456.867121561 -456.867145992 -456.867145992 Force two-norm initial, final = 0.219413 1.00623e-10 Force max component initial, final = 0.205246 6.93832e-11 Final line search alpha, max atom move = 1 6.93832e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5408 | 6.5408 | 6.5408 | 0.0 | 87.88 Neigh | 0.025375 | 0.025375 | 0.025375 | 0.0 | 0.34 Comm | 0.20048 | 0.20048 | 0.20048 | 0.0 | 2.69 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.0015843 | 0.0015843 | 0.0015843 | 0.0 | 0.02 Other | | 0.6741 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11102 -456.85677 -456.85677 22.037159 -143.53992 114.13059 95.520801 -456.85677 0 11200 -456.8568 -456.8568 0.73561994 1.0147831 -0.87699543 2.0690721 -456.8568 0 11300 -456.8568 -456.8568 0.010803713 0.13187057 -0.0519494 -0.047510032 -456.8568 0 11400 -456.8568 -456.8568 0.00036131478 -0.00042302374 0.0026250253 -0.0011180572 -456.8568 0 11500 -456.8568 -456.8568 2.6282025e-05 -0.00034405268 0.00017622231 0.00024667644 -456.8568 0 11600 -456.8568 -456.8568 -1.4792535e-08 6.0658048e-08 -1.7626136e-08 -8.7409517e-08 -456.8568 0 11633 -456.8568 -456.8568 2.352361e-08 1.1318949e-08 2.5651114e-08 3.3600768e-08 -456.8568 0 Loop time of 4.96293 on 1 procs for 531 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 = -456.856773956 -456.856801461 -456.856801461 Force two-norm initial, final = 0.171077 3.69037e-11 Force max component initial, final = 0.117382 2.74772e-11 Final line search alpha, max atom move = 1 2.74772e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2846 | 4.2846 | 4.2846 | 0.0 | 86.33 Neigh | 0.10942 | 0.10942 | 0.10942 | 0.0 | 2.20 Comm | 0.13391 | 0.13391 | 0.13391 | 0.0 | 2.70 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.02 Other | | 0.4338 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11633 -456.84624 -456.84624 -103.98652 -240.31608 -16.356672 -55.286791 -456.84624 0 11700 -456.84628 -456.84628 -2.5227836 5.5730445 -1.0787612 -12.062634 -456.84628 0 11800 -456.84628 -456.84628 9.2511976 14.951626 2.0570793 10.744888 -456.84628 0 11900 -456.84628 -456.84628 -0.2844128 -1.4525281 -0.44322409 1.0425138 -456.84628 0 12000 -456.84628 -456.84628 0.077027964 -0.11242461 0.11641733 0.22709117 -456.84628 0 12100 -456.84628 -456.84628 -0.25516716 -0.34946734 -0.16007051 -0.25596365 -456.84628 0 12158 -456.84628 -456.84628 0.0012121089 -0.010538936 0.038283231 -0.024107969 -456.84628 0 Loop time of 4.94945 on 1 procs for 525 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 = -456.846244045 -456.846281894 -456.846281894 Force two-norm initial, final = 0.203508 4.46273e-05 Force max component initial, final = 0.196525 3.13046e-05 Final line search alpha, max atom move = 1 3.13046e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3217 | 4.3217 | 4.3217 | 0.0 | 87.32 Neigh | 0.07567 | 0.07567 | 0.07567 | 0.0 | 1.53 Comm | 0.1832 | 0.1832 | 0.1832 | 0.0 | 3.70 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.02 Other | | 0.3676 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4793 ave 4793 max 4793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12158 -456.8358 -456.8358 21.962375 -139.98267 108.21801 97.651788 -456.8358 0 12200 -456.83583 -456.83583 -8.7556215 -21.643692 4.1689703 -8.7921426 -456.83583 0 12300 -456.83583 -456.83583 0.13564526 0.32834833 0.20588303 -0.12729559 -456.83583 0 12400 -456.83583 -456.83583 0.32250819 0.13259487 0.35116064 0.48376907 -456.83583 0 12500 -456.83583 -456.83583 -0.023044142 -0.017912999 0.070200816 -0.12142024 -456.83583 0 12600 -456.83583 -456.83583 -4.168955e-05 -9.2467032e-05 -0.00016567178 0.00013307016 -456.83583 0 12700 -456.83583 -456.83583 -1.5802861e-07 -8.1216142e-07 -3.2380249e-07 6.6187808e-07 -456.83583 0 12800 -456.83583 -456.83583 -2.98446e-08 -3.6379901e-08 -1.1686762e-08 -4.1467137e-08 -456.83583 0 12830 -456.83583 -456.83583 -1.0271009e-08 6.9443057e-09 -1.7501621e-08 -2.0255713e-08 -456.83583 0 Loop time of 6.29574 on 1 procs for 672 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.835800358 -456.83582859 -456.83582859 Force two-norm initial, final = 0.167427 2.47435e-11 Force max component initial, final = 0.114468 1.65634e-11 Final line search alpha, max atom move = 1 1.65634e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.505 | 5.505 | 5.505 | 0.0 | 87.44 Neigh | 0.06709 | 0.06709 | 0.06709 | 0.0 | 1.07 Comm | 0.27161 | 0.27161 | 0.27161 | 0.0 | 4.31 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0013072 | 0.0013072 | 0.0013072 | 0.0 | 0.02 Other | | 0.4505 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12830 -456.8252 -456.8252 22.336134 -137.46106 105.59897 98.870493 -456.8252 0 12900 -456.82523 -456.82523 -0.540438 -1.5342225 0.9959446 -1.0830361 -456.82523 0 13000 -456.82523 -456.82523 -0.10156795 0.019422762 -0.15886843 -0.16525819 -456.82523 0 13100 -456.82523 -456.82523 -7.967666e-07 0.0034357443 -0.0017869667 -0.001651168 -456.82523 0 13200 -456.82523 -456.82523 -1.3256304e-05 -0.00011222631 -4.0090008e-05 0.00011254741 -456.82523 0 13282 -456.82523 -456.82523 1.1344114e-08 -1.9363881e-08 -1.1825165e-08 6.522139e-08 -456.82523 0 Loop time of 4.26028 on 1 procs for 452 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 = -456.825203051 -456.825231523 -456.825231523 Force two-norm initial, final = 0.165424 5.69456e-11 Force max component initial, final = 0.112407 5.33333e-11 Final line search alpha, max atom move = 1 5.33333e-11 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.745 | 3.745 | 3.745 | 0.0 | 87.91 Neigh | 0.048272 | 0.048272 | 0.048272 | 0.0 | 1.13 Comm | 0.12189 | 0.12189 | 0.12189 | 0.0 | 2.86 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.02 Other | | 0.3441 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13282 -456.8145 -456.8145 22.621741 -134.73667 102.92838 99.673514 -456.8145 0 13300 -456.81453 -456.81453 -2.8617609 -3.0209837 -1.0304069 -4.5338922 -456.81453 0 13400 -456.81453 -456.81453 0.22783229 0.17838843 -0.036108171 0.5412166 -456.81453 0 13500 -456.81453 -456.81453 0.040745292 0.051411032 0.092218771 -0.021393927 -456.81453 0 13583 -456.81453 -456.81453 -0.016534738 -0.037144529 0.001111337 -0.013571022 -456.81453 0 Loop time of 2.83304 on 1 procs for 301 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 = -456.81450478 -456.814533312 -456.814533312 Force two-norm initial, final = 0.163136 3.25779e-05 Force max component initial, final = 0.110181 3.03769e-05 Final line search alpha, max atom move = 1 3.03769e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4624 | 2.4624 | 2.4624 | 0.0 | 86.92 Neigh | 0.047472 | 0.047472 | 0.047472 | 0.0 | 1.68 Comm | 0.077537 | 0.077537 | 0.077537 | 0.0 | 2.74 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.02 Other | | 0.2448 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13583 -456.80375 -456.80375 22.803854 -131.84442 100.17379 100.08219 -456.80375 0 13600 -456.80377 -456.80377 15.128334 -2.1626205 39.541379 8.0062429 -456.80377 0 13700 -456.80377 -456.80377 -0.7818678 -1.6152527 -0.28685619 -0.44349448 -456.80377 0 13800 -456.80378 -456.80378 -0.1186759 -0.34308832 1.0292338 -1.0421732 -456.80378 0 13900 -456.80378 -456.80378 -0.017001289 -0.022736116 -0.15519282 0.12692507 -456.80378 0 14000 -456.80378 -456.80378 0.0063695922 0.0017168991 0.012189463 0.0052024142 -456.80378 0 14100 -456.80378 -456.80378 -3.1226046e-06 -7.9075102e-06 -3.8808132e-05 3.7347828e-05 -456.80378 0 14200 -456.80378 -456.80378 -5.5048778e-09 -3.2674423e-08 8.6970978e-08 -7.0811189e-08 -456.80378 0 14213 -456.80378 -456.80378 -1.2977994e-08 -1.6352529e-08 -3.201159e-09 -1.9380294e-08 -456.80378 0 Loop time of 5.89371 on 1 procs for 630 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 = -456.803746882 -456.803775289 -456.803775289 Force two-norm initial, final = 0.160568 2.1696e-11 Force max component initial, final = 0.107817 1.58482e-11 Final line search alpha, max atom move = 1 1.58482e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.151 | 5.151 | 5.151 | 0.0 | 87.40 Neigh | 0.067851 | 0.067851 | 0.067851 | 0.0 | 1.15 Comm | 0.13066 | 0.13066 | 0.13066 | 0.0 | 2.22 Output | 0.020739 | 0.020739 | 0.020739 | 0.0 | 0.35 Modify | 0.0012038 | 0.0012038 | 0.0012038 | 0.0 | 0.02 Other | | 0.5222 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14213 -456.79297 -456.79297 22.934631 -128.6813 97.336554 100.14864 -456.79297 0 14300 -456.793 -456.793 1.548655 -0.68124704 2.4330358 2.8941764 -456.793 0 14400 -456.793 -456.793 -0.49691909 -0.67216678 -0.71450586 -0.10408463 -456.793 0 14500 -456.793 -456.793 0.012189193 -0.079895947 -0.16075263 0.27721615 -456.793 0 14600 -456.793 -456.793 0.029449465 0.076522584 0.015891557 -0.0040657463 -456.793 0 14700 -456.793 -456.793 -0.00025061962 -0.0001711649 -0.00034885739 -0.00023183656 -456.793 0 14800 -456.793 -456.793 -8.3965514e-08 -4.8443607e-07 -3.0636392e-07 5.3890345e-07 -456.793 0 14865 -456.793 -456.793 7.6667388e-09 -2.6375945e-08 -2.6279983e-09 5.2004159e-08 -456.793 0 Loop time of 6.14355 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 = -456.79296934 -456.792997441 -456.792997441 Force two-norm initial, final = 0.157682 4.80415e-11 Force max component initial, final = 0.105232 4.25269e-11 Final line search alpha, max atom move = 1 4.25269e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1092 | 5.1092 | 5.1092 | 0.0 | 83.16 Neigh | 0.072639 | 0.072639 | 0.072639 | 0.0 | 1.18 Comm | 0.22206 | 0.22206 | 0.22206 | 0.0 | 3.61 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0012779 | 0.0012779 | 0.0012779 | 0.0 | 0.02 Other | | 0.7382 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4794 ave 4794 max 4794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14865 -456.78235 -456.78235 54.096908 -41.442572 94.424579 109.30872 -456.78235 0 14900 -456.78238 -456.78238 -1.368534 -2.7994383 -1.0848456 -0.2213181 -456.78238 0 15000 -456.78238 -456.78238 0.17890146 -0.5316427 -0.11047054 1.1788176 -456.78238 0 15100 -456.78238 -456.78238 0.48630834 0.09440941 0.64988173 0.71463386 -456.78238 0 15200 -456.78238 -456.78238 0.11352282 0.2916053 0.10295832 -0.053995159 -456.78238 0 15300 -456.78238 -456.78238 7.6285005e-05 0.0014662401 -0.00087653432 -0.00036085075 -456.78238 0 15400 -456.78238 -456.78238 5.9586807e-08 1.4534038e-06 -3.3532887e-07 -9.3931452e-07 -456.78238 0 15500 -456.78238 -456.78238 -8.6701386e-08 -5.9268683e-08 -7.6319007e-08 -1.2451647e-07 -456.78238 0 15600 -456.78238 -456.78238 -2.138845e-09 -3.4720893e-09 -6.5603405e-09 3.615895e-09 -456.78238 0 15621 -456.78238 -456.78238 4.1466507e-09 -5.4287909e-09 8.4800443e-09 9.3886986e-09 -456.78238 0 Loop time of 7.18805 on 1 procs for 756 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 = -456.782353066 -456.782383243 -456.782383243 Force two-norm initial, final = 0.126478 1.13963e-11 Force max component initial, final = 0.0893906 7.67793e-12 Final line search alpha, max atom move = 1 7.67793e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3312 | 6.3312 | 6.3312 | 0.0 | 88.08 Neigh | 0.052176 | 0.052176 | 0.052176 | 0.0 | 0.73 Comm | 0.23609 | 0.23609 | 0.23609 | 0.0 | 3.28 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.00 Modify | 0.0014751 | 0.0014751 | 0.0014751 | 0.0 | 0.02 Other | | 0.5667 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15621 -456.77181 -456.77181 22.384354 -123.23365 91.405176 98.98154 -456.77181 0 15700 -456.77184 -456.77184 1.1910023 0.47963243 1.3905334 1.7028411 -456.77184 0 15800 -456.77184 -456.77184 -0.52481917 -0.56271488 -0.74582779 -0.26591484 -456.77184 0 15900 -456.77184 -456.77184 -0.00092816341 -0.096406677 -0.1131947 0.20681689 -456.77184 0 16000 -456.77184 -456.77184 0.00017366921 0.0041017729 -0.00404488 0.00046411475 -456.77184 0 16100 -456.77184 -456.77184 4.0794599e-05 4.5397537e-05 3.7316399e-05 3.9669862e-05 -456.77184 0 16200 -456.77184 -456.77184 6.2063857e-09 1.642874e-08 7.2115514e-09 -5.0211342e-09 -456.77184 0 16300 -456.77184 -456.77184 -3.9106665e-09 -5.5503021e-09 -6.4683251e-09 2.8662763e-10 -456.77184 0 16306 -456.77184 -456.77184 -2.4591427e-09 -2.7044124e-09 -3.016739e-09 -1.6562767e-09 -456.77184 0 Loop time of 6.8233 on 1 procs for 685 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 = -456.771814387 -456.771841335 -456.771841335 Force two-norm initial, final = 0.151725 4.82304e-12 Force max component initial, final = 0.100781 2.46706e-12 Final line search alpha, max atom move = 1 2.46706e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7457 | 5.7457 | 5.7457 | 0.0 | 84.21 Neigh | 0.026981 | 0.026981 | 0.026981 | 0.0 | 0.40 Comm | 0.19631 | 0.19631 | 0.19631 | 0.0 | 2.88 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.021873 | 0.021873 | 0.021873 | 0.0 | 0.32 Other | | 0.8321 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16306 -456.76166 -456.76166 -105.13046 -218.02838 -40.856991 -56.506022 -456.76166 0 16400 -456.76169 -456.76169 -0.43985679 0.35414489 -0.81035627 -0.86335898 -456.76169 0 16500 -456.76169 -456.76169 1.1444029 1.2023596 0.27724179 1.9536074 -456.76169 0 16600 -456.76169 -456.76169 -0.56428054 -1.0953644 -0.66333593 0.065858682 -456.76169 0 16700 -456.76169 -456.76169 -0.17612998 0.17033693 -0.72193489 0.023208004 -456.76169 0 16800 -456.76169 -456.76169 -0.002425808 6.7596411e-05 -0.0076182165 0.00027319612 -456.76169 0 16817 -456.76169 -456.76169 0.00073928602 2.0129481e-05 0.0024737171 -0.00027598852 -456.76169 0 Loop time of 5.11603 on 1 procs for 511 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 = -456.76165637 -456.761692908 -456.761692908 Force two-norm initial, final = 0.188743 2.87058e-06 Force max component initial, final = 0.178307 2.02291e-06 Final line search alpha, max atom move = 1 2.02291e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5293 | 4.5293 | 4.5293 | 0.0 | 88.53 Neigh | 0.046599 | 0.046599 | 0.046599 | 0.0 | 0.91 Comm | 0.18569 | 0.18569 | 0.18569 | 0.0 | 3.63 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.02 Other | | 0.3532 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16817 -456.75172 -456.75172 52.352298 -31.811486 84.085872 104.78251 -456.75172 0 16900 -456.75175 -456.75175 1.5612115 0.55996441 -1.5394689 5.6631389 -456.75175 0 17000 -456.75175 -456.75175 -0.043997146 -0.084500905 -0.33527418 0.28778365 -456.75175 0 17100 -456.75175 -456.75175 0.31322451 0.36794922 0.2938181 0.2779062 -456.75175 0 17200 -456.75175 -456.75175 0.0051054519 0.0032045123 0.013621808 -0.0015099646 -456.75175 0 17300 -456.75175 -456.75175 1.2111311e-07 -4.8482605e-07 7.8552763e-07 6.2637738e-08 -456.75175 0 17324 -456.75175 -456.75175 -1.3743473e-07 1.2665693e-07 7.017861e-08 -6.0913974e-07 -456.75175 0 Loop time of 5.09085 on 1 procs for 507 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 = -456.751720238 -456.751748036 -456.751748036 Force two-norm initial, final = 0.116568 9.54677e-10 Force max component initial, final = 0.0856879 4.98138e-10 Final line search alpha, max atom move = 1 4.98138e-10 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4647 | 4.4647 | 4.4647 | 0.0 | 87.70 Neigh | 0.048156 | 0.048156 | 0.048156 | 0.0 | 0.95 Comm | 0.19167 | 0.19167 | 0.19167 | 0.0 | 3.77 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.02 Other | | 0.3851 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17324 -456.74203 -456.74203 20.167311 -113.74862 80.857924 93.392632 -456.74203 0 17400 -456.74205 -456.74205 0.053390936 0.28228045 -0.83008343 0.70797579 -456.74205 0 17464 -456.74205 -456.74205 -0.03718958 -0.01568552 -0.031365279 -0.06451794 -456.74205 0 Loop time of 1.32252 on 1 procs for 140 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 = -456.74202962 -456.742053408 -456.742053408 Force two-norm initial, final = 0.13969 8.61745e-05 Force max component initial, final = 0.0930229 5.27616e-05 Final line search alpha, max atom move = 1 5.27616e-05 Iterations, force evaluations = 140 280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1739 | 1.1739 | 1.1739 | 0.0 | 88.76 Neigh | 0.0016232 | 0.0016232 | 0.0016232 | 0.0 | 0.12 Comm | 0.0072644 | 0.0072644 | 0.0072644 | 0.0 | 0.55 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.02 Other | | 0.1394 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17464 -456.73252 -456.73252 19.809196 -109.5772 77.584777 91.420014 -456.73252 0 17500 -456.73254 -456.73254 4.991515 9.3871003 4.7687125 0.81873227 -456.73254 0 17600 -456.73254 -456.73254 0.0024210502 0.049389182 -0.018411246 -0.023714785 -456.73254 0 17700 -456.73254 -456.73254 0.0047232732 0.031544483 -0.024738552 0.0073638885 -456.73254 0 17800 -456.73254 -456.73254 -6.3059935e-05 -4.2150587e-06 -1.1768162e-05 -0.00017319658 -456.73254 0 17900 -456.73254 -456.73254 2.7444835e-09 -7.9206084e-09 6.4589553e-09 9.6951035e-09 -456.73254 0 17941 -456.73254 -456.73254 1.3874912e-08 4.9972144e-08 7.0452348e-08 -7.8799756e-08 -456.73254 0 Loop time of 4.75698 on 1 procs for 477 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 = -456.732522116 -456.73254474 -456.73254474 Force two-norm initial, final = 0.135171 9.6701e-11 Force max component initial, final = 0.0896126 6.44418e-11 Final line search alpha, max atom move = 1 6.44418e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2622 | 4.2622 | 4.2622 | 0.0 | 89.60 Neigh | 0.005157 | 0.005157 | 0.005157 | 0.0 | 0.11 Comm | 0.12884 | 0.12884 | 0.12884 | 0.0 | 2.71 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.021332 | 0.021332 | 0.021332 | 0.0 | 0.45 Other | | 0.3392 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17941 -456.72323 -456.72323 19.461089 -105.23615 74.323202 89.296213 -456.72323 0 18000 -456.72325 -456.72325 1.6767271 -1.690325 4.2981756 2.4223309 -456.72325 0 18100 -456.72325 -456.72325 -0.79033289 -0.77720298 -0.73011897 -0.86367672 -456.72325 0 18200 -456.72325 -456.72325 0.28535476 0.26528686 0.32302342 0.26775399 -456.72325 0 18300 -456.72325 -456.72325 -0.016732482 -0.010543385 -0.024688381 -0.01496568 -456.72325 0 18400 -456.72325 -456.72325 -0.0019961004 -0.0035042025 -0.00032357898 -0.0021605197 -456.72325 0 18500 -456.72325 -456.72325 -7.5268844e-06 2.3412689e-06 -2.1717689e-05 -3.2042334e-06 -456.72325 0 18600 -456.72325 -456.72325 5.1047036e-09 1.532553e-09 2.6677747e-08 -1.2896189e-08 -456.72325 0 18669 -456.72325 -456.72325 -4.1378886e-08 -3.4363736e-08 -2.1637563e-08 -6.8135359e-08 -456.72325 0 Loop time of 7.30901 on 1 procs for 728 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 = -456.723230514 -456.723251921 -456.723251921 Force two-norm initial, final = 0.13049 7.14694e-11 Force max component initial, final = 0.0860634 5.57212e-11 Final line search alpha, max atom move = 1 5.57212e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3228 | 6.3228 | 6.3228 | 0.0 | 86.51 Neigh | 0.0097029 | 0.0097029 | 0.0097029 | 0.0 | 0.13 Comm | 0.2327 | 0.2327 | 0.2327 | 0.0 | 3.18 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.001487 | 0.001487 | 0.001487 | 0.0 | 0.02 Other | | 0.7421 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18669 -456.71418 -456.71418 19.014383 -100.77962 70.982152 86.840622 -456.71418 0 18700 -456.7142 -456.7142 -5.2682744 -14.859441 9.5220077 -10.46739 -456.7142 0 18800 -456.7142 -456.7142 0.21769547 -0.66477159 0.64310214 0.67475585 -456.7142 0 18900 -456.7142 -456.7142 0.025492147 -0.074639617 0.086864401 0.064251656 -456.7142 0 19000 -456.7142 -456.7142 0.0057543666 -0.002561459 0.015285911 0.0045386475 -456.7142 0 19100 -456.7142 -456.7142 1.2779811e-08 -4.2661255e-07 -1.5490621e-07 6.198582e-07 -456.7142 0 19200 -456.7142 -456.7142 1.1099314e-08 1.2188352e-08 4.1777799e-08 -2.0668208e-08 -456.7142 0 19300 -456.7142 -456.7142 -3.9270503e-09 -1.4600422e-08 -1.3393777e-09 4.1586492e-09 -456.7142 0 19319 -456.7142 -456.7142 -2.194079e-09 3.0625946e-09 -7.3012061e-09 -2.3436256e-09 -456.7142 0 Loop time of 6.49393 on 1 procs for 650 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 = -456.714183249 -456.714203343 -456.714203343 Force two-norm initial, final = 0.12556 7.28551e-12 Force max component initial, final = 0.0824198 5.971e-12 Final line search alpha, max atom move = 1 5.971e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.87 | 5.87 | 5.87 | 0.0 | 90.39 Neigh | 0.030216 | 0.030216 | 0.030216 | 0.0 | 0.47 Comm | 0.11809 | 0.11809 | 0.11809 | 0.0 | 1.82 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.017628 | 0.017628 | 0.017628 | 0.0 | 0.27 Other | | 0.4577 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19319 -456.70541 -456.70541 18.509439 -96.199962 67.59669 84.131588 -456.70541 0 19400 -456.70543 -456.70543 -1.4204696 0.39011886 -4.6226633 -0.028864392 -456.70543 0 19500 -456.70543 -456.70543 -0.03298025 -0.090376021 0.12137917 -0.1299439 -456.70543 0 19600 -456.70543 -456.70543 -0.012279914 0.051486315 -0.050098933 -0.038227123 -456.70543 0 19700 -456.70543 -456.70543 -1.3579988e-05 -0.00021014502 0.00018176288 -1.235783e-05 -456.70543 0 19800 -456.70543 -456.70543 -1.4327452e-07 -1.7412949e-07 -6.3777059e-08 -1.9191702e-07 -456.70543 0 19881 -456.70543 -456.70543 -5.0110448e-08 -3.5846914e-08 -6.6335192e-08 -4.8149238e-08 -456.70543 0 Loop time of 5.63094 on 1 procs for 562 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 = -456.705407152 -456.705425876 -456.705425876 Force two-norm initial, final = 0.120424 7.37939e-11 Force max component initial, final = 0.0786753 5.42503e-11 Final line search alpha, max atom move = 1 5.42503e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0258 | 5.0258 | 5.0258 | 0.0 | 89.25 Neigh | 0.050437 | 0.050437 | 0.050437 | 0.0 | 0.90 Comm | 0.17865 | 0.17865 | 0.17865 | 0.0 | 3.17 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.02 Other | | 0.3747 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19881 -456.69693 -456.69693 17.949388 -91.504773 64.170172 81.182764 -456.69693 0 19900 -456.69694 -456.69694 -5.0960045 -6.5394587 4.4833655 -13.23192 -456.69694 0 20000 -456.69694 -456.69694 0.23676899 -0.52691144 0.7087703 0.5284481 -456.69694 0 20100 -456.69694 -456.69694 0.00045722865 -0.00093271576 -0.00084649458 0.0031508963 -456.69694 0 20200 -456.69694 -456.69694 9.97481e-06 7.0304767e-06 5.7842293e-06 1.7109724e-05 -456.69694 0 20300 -456.69694 -456.69694 -3.0231035e-07 -4.4478372e-07 -3.6773317e-07 -9.4414145e-08 -456.69694 0 20318 -456.69694 -456.69694 -8.0810149e-09 -1.0722514e-08 -1.0415638e-08 -3.1048927e-09 -456.69694 0 Loop time of 4.33342 on 1 procs for 437 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 = -456.696927566 -456.696944877 -456.696944877 Force two-norm initial, final = 0.115093 1.53464e-11 Force max component initial, final = 0.0748362 8.76968e-12 Final line search alpha, max atom move = 1 8.76968e-12 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6424 | 3.6424 | 3.6424 | 0.0 | 84.05 Neigh | 0.047663 | 0.047663 | 0.047663 | 0.0 | 1.10 Comm | 0.15944 | 0.15944 | 0.15944 | 0.0 | 3.68 Output | 0.020609 | 0.020609 | 0.020609 | 0.0 | 0.48 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.03 Other | | 0.4622 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20318 -456.68877 -456.68877 17.337365 -86.701524 60.705811 78.007808 -456.68877 0 20400 -456.68878 -456.68878 -0.63308671 0.3239028 -0.30676848 -1.9163945 -456.68878 0 20500 -456.68878 -456.68878 0.095800553 0.10808431 0.040441622 0.13887573 -456.68878 0 20600 -456.68878 -456.68878 -0.027932249 0.019202415 -0.032048249 -0.070950913 -456.68878 0 20622 -456.68878 -456.68878 0.018524692 0.030890017 0.022412924 0.0022711357 -456.68878 0 Loop time of 3.04734 on 1 procs for 304 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 = -456.688768329 -456.688784203 -456.688784203 Force two-norm initial, final = 0.109578 4.16464e-05 Force max component initial, final = 0.0709087 2.52644e-05 Final line search alpha, max atom move = 1 2.52644e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6163 | 2.6163 | 2.6163 | 0.0 | 85.86 Neigh | 0.004899 | 0.004899 | 0.004899 | 0.0 | 0.16 Comm | 0.11983 | 0.11983 | 0.11983 | 0.0 | 3.93 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.00 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.02 Other | | 0.3055 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20622 -456.68095 -456.68095 16.695013 -81.766565 57.229039 74.622565 -456.68095 0 20700 -456.68097 -456.68097 0.70036552 -1.3165519 2.1023062 1.3153423 -456.68097 0 20800 -456.68097 -456.68097 0.00032958285 -0.042813696 0.061204444 -0.017402 -456.68097 0 20834 -456.68097 -456.68097 0.0026798976 0.0091056062 -0.007635248 0.0065693347 -456.68097 0 Loop time of 2.12802 on 1 procs for 212 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 = -456.680951801 -456.680966217 -456.680966217 Force two-norm initial, final = 0.103883 1.28731e-05 Force max component initial, final = 0.0668733 7.44737e-06 Final line search alpha, max atom move = 1 7.44737e-06 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9045 | 1.9045 | 1.9045 | 0.0 | 89.50 Neigh | 0.049072 | 0.049072 | 0.049072 | 0.0 | 2.31 Comm | 0.045953 | 0.045953 | 0.045953 | 0.0 | 2.16 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.02 Other | | 0.128 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20834 -456.6735 -456.6735 15.972621 -76.790905 53.668136 71.04063 -456.6735 0 20900 -456.67351 -456.67351 0.10194745 0.51028136 0.83163193 -1.0360709 -456.67351 0 21000 -456.67351 -456.67351 0.18380938 -1.0520989 1.4002706 0.20325649 -456.67351 0 21100 -456.67351 -456.67351 0.067671212 0.08273011 -0.073321946 0.19360547 -456.67351 0 21200 -456.67351 -456.67351 -0.031642305 -0.04902287 -0.0092832884 -0.036620758 -456.67351 0 21300 -456.67351 -456.67351 9.4619922e-05 0.0003869413 9.1013885e-05 -0.00019409542 -456.67351 0 21334 -456.67351 -456.67351 2.0401874e-05 1.8911853e-05 2.1659591e-05 2.0634177e-05 -456.67351 0 Loop time of 4.97646 on 1 procs for 500 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 = -456.67349882 -456.673511807 -456.673511807 Force two-norm initial, final = 0.098035 4.9861e-08 Force max component initial, final = 0.0628045 1.77145e-08 Final line search alpha, max atom move = 1 1.77145e-08 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4013 | 4.4013 | 4.4013 | 0.0 | 88.44 Neigh | 0.052508 | 0.052508 | 0.052508 | 0.0 | 1.06 Comm | 0.10066 | 0.10066 | 0.10066 | 0.0 | 2.02 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.02 Other | | 0.4208 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21334 -456.66643 -456.66643 15.220786 -71.715828 50.115805 67.26238 -456.66643 0 21400 -456.66644 -456.66644 0.69722437 -0.95107237 0.84639837 2.1963471 -456.66644 0 21500 -456.66644 -456.66644 0.22258572 0.062151481 0.48941306 0.11619263 -456.66644 0 21600 -456.66644 -456.66644 0.0013652349 0.00081997485 0.0035715901 -0.00029586035 -456.66644 0 21700 -456.66644 -456.66644 -0.0013640237 -0.0013470199 -0.0013778289 -0.0013672224 -456.66644 0 21800 -456.66644 -456.66644 -5.6674006e-08 -2.1124752e-08 1.0269452e-07 -2.5159179e-07 -456.66644 0 21900 -456.66644 -456.66644 1.4875384e-08 9.9585989e-09 3.4884709e-08 -2.171561e-10 -456.66644 0 21910 -456.66644 -456.66644 -5.3357338e-09 -2.8491457e-09 -9.7884882e-09 -3.3695674e-09 -456.66644 0 Loop time of 5.77934 on 1 procs for 576 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 = -456.666428834 -456.666440394 -456.666440394 Force two-norm initial, final = 0.0920371 1.22169e-11 Force max component initial, final = 0.0586544 8.00567e-12 Final line search alpha, max atom move = 1 8.00567e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0064 | 5.0064 | 5.0064 | 0.0 | 86.63 Neigh | 0.049293 | 0.049293 | 0.049293 | 0.0 | 0.85 Comm | 0.2532 | 0.2532 | 0.2532 | 0.0 | 4.38 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.001852 | 0.001852 | 0.001852 | 0.0 | 0.03 Other | | 0.4683 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21910 -456.65976 -456.65976 14.432105 -66.552052 46.529517 63.31885 -456.65976 0 22000 -456.65977 -456.65977 1.6504596 1.8031895 0.99524567 2.1529436 -456.65977 0 22100 -456.65977 -456.65977 0.050371411 -0.069231624 0.12555406 0.094791796 -456.65977 0 22200 -456.65977 -456.65977 -0.013560981 -0.037048059 -0.00053582365 -0.0030990619 -456.65977 0 22209 -456.65977 -456.65977 -0.0077607957 -0.013599866 -0.00012038508 -0.0095621357 -456.65977 0 Loop time of 3.04005 on 1 procs for 299 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 = -456.659759778 -456.659769951 -456.659769951 Force two-norm initial, final = 0.0858958 1.38973e-05 Force max component initial, final = 0.0544316 1.11234e-05 Final line search alpha, max atom move = 1 1.11234e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7545 | 2.7545 | 2.7545 | 0.0 | 90.61 Neigh | 0.02292 | 0.02292 | 0.02292 | 0.0 | 0.75 Comm | 0.058836 | 0.058836 | 0.058836 | 0.0 | 1.94 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.03 Other | | 0.2029 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22209 -456.65351 -456.65351 13.599278 -61.328923 42.919398 59.20736 -456.65351 0 22300 -456.65352 -456.65352 0.80360526 0.087089361 0.32551127 1.9982151 -456.65352 0 22400 -456.65352 -456.65352 -0.20018622 0.043211566 -0.52170571 -0.12206452 -456.65352 0 22500 -456.65352 -456.65352 -0.020211268 0.0054060495 -0.03392958 -0.032110275 -456.65352 0 22600 -456.65352 -456.65352 1.04578e-05 -0.00013237712 -9.5037106e-05 0.00025878762 -456.65352 0 22700 -456.65352 -456.65352 -1.3566158e-07 -1.7783146e-07 -2.054171e-07 -2.3736184e-08 -456.65352 0 22800 -456.65352 -456.65352 -5.1743744e-08 -1.0092869e-07 4.1228792e-08 -9.5531331e-08 -456.65352 0 22849 -456.65352 -456.65352 -2.0883366e-09 1.1152891e-09 1.9255514e-09 -9.3058505e-09 -456.65352 0 Loop time of 6.35674 on 1 procs for 640 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 = -456.653508182 -456.653517016 -456.653517016 Force two-norm initial, final = 0.0796283 1.12335e-11 Force max component initial, final = 0.0501601 7.61107e-12 Final line search alpha, max atom move = 1 7.61107e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5745 | 5.5745 | 5.5745 | 0.0 | 87.69 Neigh | 0.0065389 | 0.0065389 | 0.0065389 | 0.0 | 0.10 Comm | 0.21932 | 0.21932 | 0.21932 | 0.0 | 3.45 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0013032 | 0.0013032 | 0.0013032 | 0.0 | 0.02 Other | | 0.5549 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22849 -456.64769 -456.64769 12.748634 -56.01225 39.288246 54.969906 -456.64769 0 22900 -456.6477 -456.6477 1.0993142 3.0707044 -1.0415294 1.2687675 -456.6477 0 23000 -456.6477 -456.6477 -1.347989 -1.6657094 -0.59952375 -1.7787339 -456.6477 0 23100 -456.6477 -456.6477 0.51400061 0.3818067 0.59881678 0.56137836 -456.6477 0 23200 -456.6477 -456.6477 -0.0016604875 -0.0077020343 0.0038135901 -0.0010930182 -456.6477 0 23300 -456.6477 -456.6477 6.4385188e-05 3.6469737e-05 0.00011848606 3.8199769e-05 -456.6477 0 23400 -456.6477 -456.6477 -3.7012781e-08 -1.0955114e-07 3.645631e-08 -3.7943517e-08 -456.6477 0 23484 -456.6477 -456.6477 4.8703177e-09 6.1485726e-09 4.7004129e-09 3.7619675e-09 -456.6477 0 Loop time of 6.28942 on 1 procs for 635 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 = -456.647689155 -456.647696708 -456.647696708 Force two-norm initial, final = 0.0732389 9.31913e-12 Force max component initial, final = 0.045812 5.02901e-12 Final line search alpha, max atom move = 1 5.02901e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5395 | 5.5395 | 5.5395 | 0.0 | 88.08 Neigh | 0.004828 | 0.004828 | 0.004828 | 0.0 | 0.08 Comm | 0.21407 | 0.21407 | 0.21407 | 0.0 | 3.40 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.021638 | 0.021638 | 0.021638 | 0.0 | 0.34 Other | | 0.5091 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23484 -456.64232 -456.64232 11.859944 -50.649321 35.638076 50.591078 -456.64232 0 23500 -456.64232 -456.64232 -2.4379356 0.11275011 -4.5658461 -2.8607106 -456.64232 0 23600 -456.64232 -456.64232 0.59774989 0.016000592 0.49262777 1.2846213 -456.64232 0 23700 -456.64232 -456.64232 0.00029772413 0.033775887 -0.10641161 0.073528897 -456.64232 0 23800 -456.64232 -456.64232 0.00016108836 8.2207467e-05 0.0013337644 -0.00093270679 -456.64232 0 23900 -456.64232 -456.64232 -0.00032893193 -0.00057047141 -7.2167703e-05 -0.00034415668 -456.64232 0 23999 -456.64232 -456.64232 -6.5977526e-08 -1.455933e-08 -1.6638393e-07 -1.698932e-08 -456.64232 0 Loop time of 5.13423 on 1 procs for 515 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 = -456.642316399 -456.642322746 -456.642322746 Force two-norm initial, final = 0.0667462 1.38763e-10 Force max component initial, final = 0.041426 1.36085e-10 Final line search alpha, max atom move = 1 1.36085e-10 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4212 | 4.4212 | 4.4212 | 0.0 | 86.11 Neigh | 0.067773 | 0.067773 | 0.067773 | 0.0 | 1.32 Comm | 0.1466 | 0.1466 | 0.1466 | 0.0 | 2.86 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.02 Other | | 0.4974 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23999 -456.63744 -456.63744 -115.59213 -65.180513 17.72601 -299.32187 -456.63744 0 24000 -456.63745 -456.63745 38.933294 40.386189 79.640585 -3.2268906 -456.63745 0 24100 -456.63773 -456.63773 -3.3019595 1.255123 8.0496007 -19.210602 -456.63773 0 24200 -456.63775 -456.63775 -9.9681644 -5.2246148 -15.006827 -9.6730512 -456.63775 0 24300 -456.63776 -456.63776 -0.11652417 -0.30633883 1.8716478 -1.9148815 -456.63776 0 24400 -456.63776 -456.63776 0.28845328 0.0286916 0.40523066 0.43143758 -456.63776 0 24500 -456.63776 -456.63776 -0.022117824 -0.1175684 0.076943868 -0.025728939 -456.63776 0 24600 -456.63776 -456.63776 0.079703571 0.11239341 0.012760954 0.11395635 -456.63776 0 24700 -456.63776 -456.63776 -0.0014849321 0.0014379004 0.0062603733 -0.01215307 -456.63776 0 24742 -456.63776 -456.63776 -0.00046516517 -0.0004129012 -0.00056394029 -0.00041865403 -456.63776 0 Loop time of 7.85543 on 1 procs for 743 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 = -456.637441757 -456.637755661 -456.637755661 Force two-norm initial, final = 0.252696 1.30933e-06 Force max component initial, final = 0.244817 4.61183e-07 Final line search alpha, max atom move = 1 4.61183e-07 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3868 | 6.3868 | 6.3868 | 0.0 | 81.30 Neigh | 0.57618 | 0.57618 | 0.57618 | 0.0 | 7.33 Comm | 0.22518 | 0.22518 | 0.22518 | 0.0 | 2.87 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.021943 | 0.021943 | 0.021943 | 0.0 | 0.28 Other | | 0.6451 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25120 ave 25120 max 25120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25120 Ave neighs/atom = 216.552 Neighbor list builds = 86 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24742 -456.63352 -456.63352 9.2604358 -39.58823 28.371713 38.997824 -456.63352 0 24800 -456.63352 -456.63352 -0.078518973 -1.0012605 2.1904181 -1.4247145 -456.63352 0 24900 -456.63352 -456.63352 0.1300458 0.63518069 -0.15199405 -0.093049253 -456.63352 0 25000 -456.63352 -456.63352 0.037807886 -0.020122479 0.16129826 -0.027752125 -456.63352 0 25100 -456.63352 -456.63352 -0.00038216483 0.00018683205 0.00011711302 -0.0014504396 -456.63352 0 25200 -456.63352 -456.63352 -1.7556472e-07 -1.0647292e-06 -1.2146003e-06 1.7526353e-06 -456.63352 0 25256 -456.63352 -456.63352 2.5516507e-08 3.1219402e-08 1.9506238e-09 4.3379495e-08 -456.63352 0 Loop time of 5.10207 on 1 procs for 514 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 = -456.633516262 -456.633520334 -456.633520334 Force two-norm initial, final = 0.0521509 5.34488e-11 Force max component initial, final = 0.0323761 3.54766e-11 Final line search alpha, max atom move = 1 3.54766e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4451 | 4.4451 | 4.4451 | 0.0 | 87.12 Neigh | 0.01801 | 0.01801 | 0.01801 | 0.0 | 0.35 Comm | 0.20588 | 0.20588 | 0.20588 | 0.0 | 4.04 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.02 Other | | 0.4318 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25120 ave 25120 max 25120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25120 Ave neighs/atom = 216.552 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25256 -456.62976 -456.62976 8.2962882 -34.038421 24.646786 34.280499 -456.62976 0 25300 -456.62977 -456.62977 1.3184126 1.2973246 2.1460391 0.51187422 -456.62977 0 25400 -456.62977 -456.62977 -0.15604332 -0.23062237 -0.18406522 -0.053442374 -456.62977 0 25500 -456.62977 -456.62977 0.039893978 0.084015217 0.071531696 -0.035864981 -456.62977 0 25600 -456.62977 -456.62977 -0.0053959455 -0.0093055372 -0.0075684509 0.00068615173 -456.62977 0 25665 -456.62977 -456.62977 3.4336904e-05 0.00020674867 -0.00027091082 0.00016717286 -456.62977 0 Loop time of 4.02458 on 1 procs for 409 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.629764262 -456.629767423 -456.629767423 Force two-norm initial, final = 0.0453528 4.43253e-07 Force max component initial, final = 0.0280355 2.21557e-07 Final line search alpha, max atom move = 1 2.21557e-07 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6462 | 3.6462 | 3.6462 | 0.0 | 90.60 Neigh | 0.022054 | 0.022054 | 0.022054 | 0.0 | 0.55 Comm | 0.19442 | 0.19442 | 0.19442 | 0.0 | 4.83 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.02 Other | | 0.1609 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25120 ave 25120 max 25120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25120 Ave neighs/atom = 216.552 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25665 -456.6265 -456.6265 7.3132836 -28.453209 20.910355 29.482705 -456.6265 0 25700 -456.62651 -456.62651 0.42333361 1.3229327 0.19362355 -0.24655545 -456.62651 0 25800 -456.62651 -456.62651 0.16822781 0.53046562 -0.03051916 0.004736966 -456.62651 0 25900 -456.62651 -456.62651 0.037748942 -0.0064130411 -0.0091577647 0.12881763 -456.62651 0 26000 -456.62651 -456.62651 -0.0029140558 -0.0016982994 -0.0069404467 -0.00010342136 -456.62651 0 26094 -456.62651 -456.62651 6.6122068e-08 -1.180813e-06 -4.0335687e-06 5.4127479e-06 -456.62651 0 Loop time of 4.20107 on 1 procs for 429 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 = -456.626502903 -456.626505265 -456.626505265 Force two-norm initial, final = 0.0384962 5.74381e-09 Force max component initial, final = 0.0241119 4.4267e-09 Final line search alpha, max atom move = 1 4.4267e-09 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6948 | 3.6948 | 3.6948 | 0.0 | 87.95 Neigh | 0.001617 | 0.001617 | 0.001617 | 0.0 | 0.04 Comm | 0.083516 | 0.083516 | 0.083516 | 0.0 | 1.99 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.02 Other | | 0.4201 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25120 ave 25120 max 25120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25120 Ave neighs/atom = 216.552 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26094 -456.62374 -456.62374 6.3147659 -22.838803 17.165776 24.617324 -456.62374 0 26100 -456.62374 -456.62374 -1.2891256 -0.44334531 -0.92028384 -2.5037478 -456.62374 0 26200 -456.62374 -456.62374 -0.041490533 -0.2331416 0.28648268 -0.17781268 -456.62374 0 26300 -456.62374 -456.62374 -0.0047092347 -0.014909382 0.0059203609 -0.0051386829 -456.62374 0 26400 -456.62374 -456.62374 -0.00037769705 1.1102173e-05 -0.00047018501 -0.0006740083 -456.62374 0 26419 -456.62374 -456.62374 5.4721799e-05 0.00018731485 -0.00015927569 0.00013612624 -456.62374 0 Loop time of 3.26495 on 1 procs for 325 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 = -456.623739165 -456.623740849 -456.623740849 Force two-norm initial, final = 0.0315975 2.69289e-07 Force max component initial, final = 0.0201329 1.53194e-07 Final line search alpha, max atom move = 1 1.53194e-07 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.901 | 2.901 | 2.901 | 0.0 | 88.85 Neigh | 0.003227 | 0.003227 | 0.003227 | 0.0 | 0.10 Comm | 0.058215 | 0.058215 | 0.058215 | 0.0 | 1.78 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.02 Other | | 0.3017 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26419 -456.62148 -456.62148 5.3038592 -17.200317 13.414022 19.697873 -456.62148 0 26500 -456.62148 -456.62148 -0.10218793 0.072162967 -0.23097566 -0.14775111 -456.62148 0 26600 -456.62148 -456.62148 -0.016383828 0.076114011 -0.11358334 -0.011682153 -456.62148 0 26700 -456.62148 -456.62148 0.0022286784 0.0049682288 -0.0059710266 0.0076888329 -456.62148 0 26800 -456.62148 -456.62148 9.1001102e-07 -4.0021834e-05 4.8245615e-05 -5.4937472e-06 -456.62148 0 26900 -456.62148 -456.62148 1.0203948e-07 4.7582298e-08 1.1008915e-07 1.48447e-07 -456.62148 0 26983 -456.62148 -456.62148 1.0761473e-08 2.4265173e-09 2.2843584e-08 7.0143185e-09 -456.62148 0 Loop time of 5.58892 on 1 procs for 564 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 = -456.621478697 -456.621479826 -456.621479826 Force two-norm initial, final = 0.0246774 2.02074e-11 Force max component initial, final = 0.0161097 1.86823e-11 Final line search alpha, max atom move = 1 1.86823e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8203 | 4.8203 | 4.8203 | 0.0 | 86.25 Neigh | 0.0016088 | 0.0016088 | 0.0016088 | 0.0 | 0.03 Comm | 0.25094 | 0.25094 | 0.25094 | 0.0 | 4.49 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.017496 | 0.017496 | 0.017496 | 0.0 | 0.31 Other | | 0.4984 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26983 -456.61973 -456.61973 4.2833198 -11.544391 9.6577127 14.736638 -456.61973 0 27000 -456.61973 -456.61973 1.0598721 0.035728668 1.5853139 1.5585737 -456.61973 0 27100 -456.61973 -456.61973 -0.27358057 -0.50521502 0.36789714 -0.68342383 -456.61973 0 27196 -456.61973 -456.61973 0.0036381453 0.0016167605 0.0046667792 0.0046308961 -456.61973 0 Loop time of 2.12067 on 1 procs for 213 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 = -456.619725814 -456.619726517 -456.619726517 Force two-norm initial, final = 0.0177743 6.05641e-06 Force max component initial, final = 0.0120522 3.81668e-06 Final line search alpha, max atom move = 1 3.81668e-06 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9244 | 1.9244 | 1.9244 | 0.0 | 90.74 Neigh | 0.0016208 | 0.0016208 | 0.0016208 | 0.0 | 0.08 Comm | 0.051896 | 0.051896 | 0.051896 | 0.0 | 2.45 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.00 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.02 Other | | 0.1423 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27196 -456.61848 -456.61848 3.2598948 -5.8746636 5.9028944 9.7514535 -456.61848 0 27200 -456.61848 -456.61848 -10.040612 -14.162806 -8.6671663 -7.2918646 -456.61848 0 27300 -456.61848 -456.61848 0.12210987 0.60970657 -0.19830323 -0.045073731 -456.61848 0 27400 -456.61848 -456.61848 0.0029470014 0.011153705 -0.0092554769 0.0069427764 -456.61848 0 27500 -456.61848 -456.61848 0.00032758986 0.00043884452 0.00028154172 0.00026238334 -456.61848 0 27600 -456.61848 -456.61848 -9.6196619e-07 5.6058233e-05 -6.2486695e-05 3.5425632e-06 -456.61848 0 27610 -456.61848 -456.61848 -3.1751589e-05 -1.8129588e-05 -4.0089614e-05 -3.7035564e-05 -456.61848 0 Loop time of 4.10667 on 1 procs for 414 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 = -456.618483511 -456.618483922 -456.618483922 Force two-norm initial, final = 0.0109986 4.74247e-08 Force max component initial, final = 0.00797515 3.2787e-08 Final line search alpha, max atom move = 1 3.2787e-08 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.563 | 3.563 | 3.563 | 0.0 | 86.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24778 | 0.24778 | 0.24778 | 0.0 | 6.03 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.02 Other | | 0.2949 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27610 -456.61775 -456.61775 2.225518 -0.20196686 2.1375066 4.7410141 -456.61775 0 27700 -456.61775 -456.61775 -0.094884867 0.027517631 -0.31745305 0.0052808196 -456.61775 0 27800 -456.61775 -456.61775 -0.0010429454 0.0057355249 -0.0055803393 -0.0032840219 -456.61775 0 27900 -456.61775 -456.61775 0.00018458466 0.00061635228 0.00015266365 -0.00021526194 -456.61775 0 28000 -456.61775 -456.61775 -5.322798e-06 -3.5489718e-05 -2.4116751e-05 4.3638075e-05 -456.61775 0 28070 -456.61775 -456.61775 1.1155107e-07 6.8343684e-08 4.8462119e-08 2.1784739e-07 -456.61775 0 Loop time of 4.57886 on 1 procs for 460 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 = -456.617753467 -456.61775372 -456.61775372 Force two-norm initial, final = 0.00499148 1.97312e-10 Force max component initial, final = 0.00387741 1.78165e-10 Final line search alpha, max atom move = 1 1.78165e-10 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9923 | 3.9923 | 3.9923 | 0.0 | 87.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13887 | 0.13887 | 0.13887 | 0.0 | 3.03 Output | 0.020553 | 0.020553 | 0.020553 | 0.0 | 0.45 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.02 Other | | 0.4263 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28070 -456.61763 -456.61763 -62.337898 -107.74659 -1.6225219 -77.644582 -456.61763 0 28100 -456.61765 -456.61765 4.7234829 -2.6469694 8.9684272 7.8489909 -456.61765 0 28200 -456.61765 -456.61765 -2.8157775 -1.0925581 -1.4240622 -5.9307124 -456.61765 0 28300 -456.61765 -456.61765 0.38593697 1.0788397 -1.3118785 1.3908497 -456.61765 0 28400 -456.61765 -456.61765 -0.039182676 0.86602829 -1.9248948 0.94131847 -456.61765 0 28500 -456.61765 -456.61765 -0.042729917 -0.24076864 0.057898512 0.054680379 -456.61765 0 28600 -456.61765 -456.61765 -0.0015305197 -0.00076911963 -0.0024369071 -0.0013855325 -456.61765 0 28700 -456.61765 -456.61765 -6.8462727e-06 6.2782755e-05 -6.0377301e-05 -2.2944272e-05 -456.61765 0 28800 -456.61765 -456.61765 3.099085e-06 4.6393751e-06 5.0239229e-06 -3.660429e-07 -456.61765 0 28900 -456.61765 -456.61765 1.0896245e-08 8.9721321e-09 2.2330351e-08 1.3862507e-09 -456.61765 0 28970 -456.61765 -456.61765 5.9918924e-09 9.2426062e-09 5.9846611e-09 2.7484098e-09 -456.61765 0 Loop time of 9.00814 on 1 procs for 900 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 = -456.617633462 -456.617649927 -456.617649927 Force two-norm initial, final = 0.109336 1.10258e-11 Force max component initial, final = 0.08812 7.55902e-12 Final line search alpha, max atom move = 1 7.55902e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5989 | 7.5989 | 7.5989 | 0.0 | 84.36 Neigh | 0.049077 | 0.049077 | 0.049077 | 0.0 | 0.54 Comm | 0.30271 | 0.30271 | 0.30271 | 0.0 | 3.36 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0018137 | 0.0018137 | 0.0018137 | 0.0 | 0.02 Other | | 1.055 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28970 -456.61822 -456.61822 -0.74300876 9.837693 -5.4033857 -6.6633336 -456.61822 0 29000 -456.61822 -456.61822 -0.750336 -0.2750337 -1.2828871 -0.69308723 -456.61822 0 29100 -456.61822 -456.61822 0.41310223 1.150149 0.59308259 -0.50392487 -456.61822 0 29200 -456.61822 -456.61822 0.030891666 0.12156127 0.046072821 -0.074959089 -456.61822 0 29300 -456.61822 -456.61822 0.0040290987 0.0038426899 0.0020630171 0.006181589 -456.61822 0 29375 -456.61822 -456.61822 -2.6029151e-07 -0.00010851555 2.0953144e-06 0.00010563937 -456.61822 0 Loop time of 4.0356 on 1 procs for 405 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 = -456.618217842 -456.618218247 -456.618218247 Force two-norm initial, final = 0.0111967 1.33601e-07 Force max component initial, final = 0.00804542 8.87454e-08 Final line search alpha, max atom move = 1 8.87454e-08 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4315 | 3.4315 | 3.4315 | 0.0 | 85.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12422 | 0.12422 | 0.12422 | 0.0 | 3.08 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.02 Other | | 0.4789 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29375 -456.61937 -456.61937 -128.43615 -4.1508028 -23.429209 -357.72844 -456.61937 0 29400 -456.61962 -456.61962 -7.8931781 -12.983192 -19.900235 9.2038932 -456.61962 0 29500 -456.61971 -456.61971 -2.5043379 3.4301464 -6.2704413 -4.6727187 -456.61971 0 29600 -456.61973 -456.61973 -1.6751181 1.3862643 -2.8066725 -3.604946 -456.61973 0 29700 -456.61973 -456.61973 -0.051147771 0.98067574 0.028898029 -1.1630171 -456.61973 0 29800 -456.61973 -456.61973 0.22677194 0.014263005 0.41723008 0.24882273 -456.61973 0 29900 -456.61973 -456.61973 0.002784409 0.0022283764 0.0021069132 0.0040179376 -456.61973 0 30000 -456.61973 -456.61973 1.7089759e-05 2.58446e-05 8.0143882e-06 1.7410287e-05 -456.61973 0 30100 -456.61973 -456.61973 4.1147933e-08 -1.1391793e-07 -7.5485446e-10 2.3811658e-07 -456.61973 0 30172 -456.61973 -456.61973 1.0309845e-09 2.2898381e-08 -2.5638818e-08 5.8333906e-09 -456.61973 0 Loop time of 8.30613 on 1 procs for 797 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 = -456.619371708 -456.619729898 -456.619729898 Force two-norm initial, final = 0.295051 3.81872e-11 Force max component initial, final = 0.292556 2.0965e-11 Final line search alpha, max atom move = 1 2.0965e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0842 | 7.0842 | 7.0842 | 0.0 | 85.29 Neigh | 0.38888 | 0.38888 | 0.38888 | 0.0 | 4.68 Comm | 0.26273 | 0.26273 | 0.26273 | 0.0 | 3.16 Output | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.00 Modify | 0.0016196 | 0.0016196 | 0.0016196 | 0.0 | 0.02 Other | | 0.5683 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30172 -456.62157 -456.62157 -3.6119803 21.661923 -13.093404 -19.404459 -456.62157 0 30200 -456.62157 -456.62157 -1.95311 -2.4861106 -2.0076488 -1.3655706 -456.62157 0 30300 -456.62157 -456.62157 0.075959106 0.054342279 0.15176342 0.021771619 -456.62157 0 30400 -456.62157 -456.62157 0.0037098965 -0.013570786 0.023763879 0.00093659688 -456.62157 0 30500 -456.62157 -456.62157 0.0050287609 -0.0043732743 -0.034190037 0.053649593 -456.62157 0 30531 -456.62157 -456.62157 -0.00171958 -0.0064378573 -0.0087825035 0.010061621 -456.62157 0 Loop time of 3.6326 on 1 procs for 359 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 = -456.621567515 -456.621568629 -456.621568629 Force two-norm initial, final = 0.0266884 1.6463e-05 Force max component initial, final = 0.0177135 8.22769e-06 Final line search alpha, max atom move = 1 8.22769e-06 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0507 | 3.0507 | 3.0507 | 0.0 | 83.98 Neigh | 0.0032761 | 0.0032761 | 0.0032761 | 0.0 | 0.09 Comm | 0.16965 | 0.16965 | 0.16965 | 0.0 | 4.67 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.02 Other | | 0.4081 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30531 -456.62392 -456.62392 -4.6365707 27.320809 -16.883596 -24.346925 -456.62392 0 30600 -456.62392 -456.62392 -0.33048997 -0.67694156 0.098433909 -0.41296226 -456.62392 0 30700 -456.62392 -456.62392 -0.011201176 -0.05014249 0.26302405 -0.24648509 -456.62392 0 30800 -456.62392 -456.62392 0.053243113 0.018110111 0.13822241 0.0033968229 -456.62392 0 30900 -456.62392 -456.62392 0.0091059694 -0.011760434 -0.012585164 0.051663507 -456.62392 0 30926 -456.62392 -456.62392 -0.00026613785 -0.00018168676 -0.00027754464 -0.00033918214 -456.62392 0 Loop time of 3.93812 on 1 procs for 395 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 = -456.623915609 -456.623917283 -456.623917283 Force two-norm initial, final = 0.0336812 1.78809e-06 Force max component initial, final = 0.0223409 3.29196e-07 Final line search alpha, max atom move = 1 3.29196e-07 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3218 | 3.3218 | 3.3218 | 0.0 | 84.35 Neigh | 0.024363 | 0.024363 | 0.024363 | 0.0 | 0.62 Comm | 0.20002 | 0.20002 | 0.20002 | 0.0 | 5.08 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.02 Other | | 0.391 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30926 -456.62677 -456.62677 -5.6442888 32.964562 -20.647399 -29.25003 -456.62677 0 31000 -456.62677 -456.62677 0.16797628 0.38553868 0.32693033 -0.20854017 -456.62677 0 31100 -456.62677 -456.62677 0.060011154 0.027281469 -0.27728672 0.43003871 -456.62677 0 31200 -456.62677 -456.62677 0.11529958 -0.058501279 0.12965446 0.27474556 -456.62677 0 31300 -456.62677 -456.62677 -0.003342535 0.0031687547 -0.0043463931 -0.0088499666 -456.62677 0 31400 -456.62677 -456.62677 1.112207e-06 9.6771708e-05 4.9047087e-05 -0.00014248217 -456.62677 0 31500 -456.62677 -456.62677 1.0524645e-07 -4.1115295e-07 -2.5010127e-06 3.227905e-06 -456.62677 0 31564 -456.62677 -456.62677 2.2956103e-07 1.9984379e-07 2.8190897e-07 2.0693034e-07 -456.62677 0 Loop time of 6.36747 on 1 procs for 638 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 = -456.626767373 -456.62676973 -456.62676973 Force two-norm initial, final = 0.040644 3.29963e-10 Force max component initial, final = 0.0269559 2.30524e-10 Final line search alpha, max atom move = 1 2.30524e-10 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6698 | 5.6698 | 5.6698 | 0.0 | 89.04 Neigh | 0.0050097 | 0.0050097 | 0.0050097 | 0.0 | 0.08 Comm | 0.10857 | 0.10857 | 0.10857 | 0.0 | 1.71 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0012882 | 0.0012882 | 0.0012882 | 0.0 | 0.02 Other | | 0.5825 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31564 -456.63012 -456.63012 -6.6365181 38.56845 -24.408383 -34.069621 -456.63012 0 31600 -456.63012 -456.63012 -0.67569501 -0.17986093 -2.0389363 0.19171219 -456.63012 0 31700 -456.63012 -456.63012 -0.23528828 0.33472095 -0.12207218 -0.9185136 -456.63012 0 31800 -456.63012 -456.63012 -0.32127642 -0.083309205 -0.32419521 -0.55632484 -456.63012 0 31900 -456.63012 -456.63012 -0.12133451 -0.19840597 -0.11607988 -0.049517677 -456.63012 0 32000 -456.63012 -456.63012 0.011318694 0.010789448 0.0076276588 0.015538976 -456.63012 0 32076 -456.63012 -456.63012 7.3082382e-06 1.2551974e-06 -3.4911662e-06 2.4160683e-05 -456.63012 0 Loop time of 5.1405 on 1 procs for 512 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 = -456.630115328 -456.630118489 -456.630118489 Force two-norm initial, final = 0.047547 4.03899e-08 Force max component initial, final = 0.0315382 1.97568e-08 Final line search alpha, max atom move = 1 1.97568e-08 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2761 | 4.2761 | 4.2761 | 0.0 | 83.18 Neigh | 0.040923 | 0.040923 | 0.040923 | 0.0 | 0.80 Comm | 0.20712 | 0.20712 | 0.20712 | 0.0 | 4.03 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.02 Other | | 0.6152 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32076 -456.63412 -456.63412 -71.376136 -69.462918 -28.156685 -116.50881 -456.63412 0 32100 -456.63413 -456.63413 -6.2793037 8.2494901 -14.36734 -12.720061 -456.63413 0 32200 -456.63414 -456.63414 -0.90611357 -0.68585283 1.093535 -3.1260229 -456.63414 0 32300 -456.63414 -456.63414 1.2399216 0.81489936 1.504212 1.4006535 -456.63414 0 32400 -456.63414 -456.63414 0.044491354 0.52287607 0.39391933 -0.78332134 -456.63414 0 32500 -456.63414 -456.63414 0.12380279 0.046425294 0.10441051 0.22057256 -456.63414 0 32553 -456.63414 -456.63414 0.017780143 0.032400887 -0.029649691 0.050589233 -456.63414 0 Loop time of 4.85442 on 1 procs for 477 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 = -456.634115421 -456.634138275 -456.634138275 Force two-norm initial, final = 0.114701 6.70411e-05 Force max component initial, final = 0.0952712 4.13671e-05 Final line search alpha, max atom move = 1 4.13671e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1138 | 4.1138 | 4.1138 | 0.0 | 84.74 Neigh | 0.076 | 0.076 | 0.076 | 0.0 | 1.57 Comm | 0.23934 | 0.23934 | 0.23934 | 0.0 | 4.93 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.00 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.02 Other | | 0.4241 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32553 -456.63872 -456.63872 -9.4568986 48.409805 -31.969697 -44.810803 -456.63872 0 32600 -456.63873 -456.63873 -0.13239801 0.67650612 -0.27963842 -0.79406174 -456.63873 0 32700 -456.63873 -456.63873 -0.15753395 -0.45132336 -0.076931735 0.055653232 -456.63873 0 32800 -456.63873 -456.63873 -0.0067073119 0.0031199069 -0.0069746769 -0.016267166 -456.63873 0 32802 -456.63873 -456.63873 -0.0010554367 -0.001795237 -0.0012873891 -8.3684106e-05 -456.63873 0 Loop time of 2.49609 on 1 procs for 249 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 = -456.638724253 -456.638729449 -456.638729449 Force two-norm initial, final = 0.0611753 3.1504e-06 Force max component initial, final = 0.0395839 1.4679e-06 Final line search alpha, max atom move = 1 1.4679e-06 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9846 | 1.9846 | 1.9846 | 0.0 | 79.51 Neigh | 0.0049474 | 0.0049474 | 0.0049474 | 0.0 | 0.20 Comm | 0.094941 | 0.094941 | 0.094941 | 0.0 | 3.80 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.00 Modify | 0.020931 | 0.020931 | 0.020931 | 0.0 | 0.84 Other | | 0.3906 | | | 15.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32802 -456.64379 -456.64379 -10.413624 53.840723 -35.665857 -49.415738 -456.64379 0 32900 -456.64379 -456.64379 0.20525297 0.95901078 0.51709995 -0.86035181 -456.64379 0 33000 -456.64379 -456.64379 -0.077983277 0.2285135 -0.15054889 -0.31191445 -456.64379 0 33100 -456.64379 -456.64379 -0.062897769 -0.063928778 -0.056083144 -0.068681384 -456.64379 0 33180 -456.64379 -456.64379 0.00140497 0.0033481488 0.00040783929 0.00045892184 -456.64379 0 Loop time of 3.74238 on 1 procs for 378 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 = -456.64378503 -456.643791377 -456.643791377 Force two-norm initial, final = 0.0678517 5.53711e-06 Force max component initial, final = 0.0440245 2.73764e-06 Final line search alpha, max atom move = 1 2.73764e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0803 | 3.0803 | 3.0803 | 0.0 | 82.31 Neigh | 0.046931 | 0.046931 | 0.046931 | 0.0 | 1.25 Comm | 0.15476 | 0.15476 | 0.15476 | 0.0 | 4.14 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.00 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.02 Other | | 0.4595 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33180 -456.6493 -456.6493 -11.32062 59.25323 -39.369874 -53.845216 -456.6493 0 33200 -456.64931 -456.64931 3.6674349 4.950639 -0.25539233 6.3070581 -456.64931 0 33300 -456.64931 -456.64931 -0.40090907 -0.26371974 -0.36125386 -0.57775361 -456.64931 0 33390 -456.64931 -456.64931 -0.025574815 0.013410586 -0.043404272 -0.046730759 -456.64931 0 Loop time of 2.16365 on 1 procs for 210 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 = -456.649303588 -456.649311157 -456.649311157 Force two-norm initial, final = 0.0744299 6.4835e-05 Force max component initial, final = 0.0484499 3.82108e-05 Final line search alpha, max atom move = 1 3.82108e-05 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6436 | 1.6436 | 1.6436 | 0.0 | 75.97 Neigh | 0.026361 | 0.026361 | 0.026361 | 0.0 | 1.22 Comm | 0.087091 | 0.087091 | 0.087091 | 0.0 | 4.03 Output | 0.020475 | 0.020475 | 0.020475 | 0.0 | 0.95 Modify | 0.037267 | 0.037267 | 0.037267 | 0.0 | 1.72 Other | | 0.3488 | | | 16.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33390 -456.65527 -456.65527 -12.22551 64.606178 -43.098065 -58.184644 -456.65527 0 33400 -456.65527 -456.65527 0.47723541 -2.5326972 -0.45182329 4.4162268 -456.65527 0 33500 -456.65527 -456.65527 -0.67923695 1.6201901 -1.0249652 -2.6329358 -456.65527 0 33600 -456.65527 -456.65527 -0.014417951 -0.015385638 0.036593983 -0.064462199 -456.65527 0 33700 -456.65527 -456.65527 -0.012089546 -0.065644615 0.015569367 0.013806608 -456.65527 0 33800 -456.65527 -456.65527 -2.7913485e-05 -2.1312444e-05 -3.5032437e-05 -2.7395574e-05 -456.65527 0 33900 -456.65527 -456.65527 7.6326571e-09 2.1348565e-09 1.219197e-08 8.5711449e-09 -456.65527 0 33904 -456.65527 -456.65527 1.2512378e-08 1.9993714e-08 6.1375114e-09 1.1405909e-08 -456.65527 0 Loop time of 5.16451 on 1 procs for 514 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 = -456.655265579 -456.655274477 -456.655274477 Force two-norm initial, final = 0.0809378 3.06325e-11 Force max component initial, final = 0.0528265 1.63477e-11 Final line search alpha, max atom move = 1 1.63477e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6232 | 4.6232 | 4.6232 | 0.0 | 89.52 Neigh | 0.047393 | 0.047393 | 0.047393 | 0.0 | 0.92 Comm | 0.14196 | 0.14196 | 0.14196 | 0.0 | 2.75 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.02 Other | | 0.3507 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33904 -456.66166 -456.66166 -13.04343 69.865666 -46.716073 -62.279883 -456.66166 0 34000 -456.66167 -456.66167 0.89161739 2.2792868 -2.1305807 2.526146 -456.66167 0 34100 -456.66167 -456.66167 -0.26508179 -0.40336531 -0.048475618 -0.34340445 -456.66167 0 34149 -456.66167 -456.66167 -0.034880632 -0.090749266 -0.091416867 0.077524236 -456.66167 0 Loop time of 2.50183 on 1 procs for 245 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 = -456.661655376 -456.661665596 -456.661665596 Force two-norm initial, final = 0.0872301 0.000124 Force max component initial, final = 0.0571266 7.47488e-05 Final line search alpha, max atom move = 1 7.47488e-05 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3036 | 2.3036 | 2.3036 | 0.0 | 92.08 Neigh | 0.028033 | 0.028033 | 0.028033 | 0.0 | 1.12 Comm | 0.054137 | 0.054137 | 0.054137 | 0.0 | 2.16 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.02 Other | | 0.1155 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34149 -456.66846 -456.66846 -13.884157 74.970431 -50.442907 -66.179996 -456.66846 0 34200 -456.66847 -456.66847 -0.11526903 -8.4549843 3.1961759 4.9130014 -456.66847 0 34300 -456.66847 -456.66847 0.20354762 0.19512379 0.21108742 0.20443165 -456.66847 0 34400 -456.66847 -456.66847 -0.090945326 -0.062837854 -0.047783419 -0.16221471 -456.66847 0 34500 -456.66847 -456.66847 -0.01752742 -0.018147768 -0.019709729 -0.014724762 -456.66847 0 34600 -456.66847 -456.66847 -7.2527096e-07 -7.467773e-05 6.3682184e-05 8.8197331e-06 -456.66847 0 34700 -456.66847 -456.66847 4.0465244e-09 1.3155214e-09 6.8360473e-09 3.9880044e-09 -456.66847 0 34775 -456.66847 -456.66847 -2.7355566e-09 -5.6645441e-09 -2.1075813e-09 -4.3454435e-10 -456.66847 0 Loop time of 6.29874 on 1 procs for 626 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 = -456.668455715 -456.668467333 -456.668467333 Force two-norm initial, final = 0.0933827 5.51234e-12 Force max component initial, final = 0.0613001 4.63149e-12 Final line search alpha, max atom move = 1 4.63149e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5949 | 5.5949 | 5.5949 | 0.0 | 88.83 Neigh | 0.043407 | 0.043407 | 0.043407 | 0.0 | 0.69 Comm | 0.11239 | 0.11239 | 0.11239 | 0.0 | 1.78 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.02181 | 0.02181 | 0.02181 | 0.0 | 0.35 Other | | 0.526 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34775 -456.67565 -456.67565 -14.614421 80.172782 -53.958503 -70.057542 -456.67565 0 34800 -456.67566 -456.67566 0.23054149 0.37140847 -1.9870254 2.3072414 -456.67566 0 34900 -456.67566 -456.67566 0.64990086 0.51370939 0.74545507 0.69053812 -456.67566 0 35000 -456.67566 -456.67566 -0.078496508 -0.21963314 -0.17223455 0.15637817 -456.67566 0 35100 -456.67566 -456.67566 -0.040740144 0.01009592 0.015739723 -0.14805607 -456.67566 0 35200 -456.67566 -456.67566 0.0093651295 0.0063115724 0.00374099 0.018042826 -456.67566 0 35300 -456.67566 -456.67566 -3.8162882e-07 -2.6385421e-05 2.5623123e-05 -3.8258826e-07 -456.67566 0 35383 -456.67566 -456.67566 -1.972869e-07 -1.2270219e-07 -4.127808e-07 -5.6377712e-08 -456.67566 0 Loop time of 6.12028 on 1 procs for 608 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 = -456.67564798 -456.675661044 -456.675661044 Force two-norm initial, final = 0.0994925 3.60409e-10 Force max component initial, final = 0.0655533 3.37514e-10 Final line search alpha, max atom move = 1 3.37514e-10 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2587 | 5.2587 | 5.2587 | 0.0 | 85.92 Neigh | 0.047934 | 0.047934 | 0.047934 | 0.0 | 0.78 Comm | 0.28766 | 0.28766 | 0.28766 | 0.0 | 4.70 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0020936 | 0.0020936 | 0.0020936 | 0.0 | 0.03 Other | | 0.5237 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35383 -456.68321 -456.68321 -15.335809 85.193865 -57.534644 -73.666647 -456.68321 0 35400 -456.68322 -456.68322 2.6171919 2.6363526 5.3308965 -0.11567323 -456.68322 0 35500 -456.68323 -456.68323 0.067592214 0.013723822 -1.3803148 1.5693676 -456.68323 0 35600 -456.68323 -456.68323 0.031059532 -0.21137037 0.015520629 0.28902833 -456.68323 0 35700 -456.68323 -456.68323 0.1565718 0.10816062 0.19947874 0.16207603 -456.68323 0 35800 -456.68323 -456.68323 -9.517809e-05 0.0015246744 -0.00041012263 -0.0014000861 -456.68323 0 35900 -456.68323 -456.68323 -2.8663324e-07 -6.1179614e-06 1.3143862e-05 -7.8857999e-06 -456.68323 0 35979 -456.68323 -456.68323 -1.469335e-06 3.43159e-06 -8.126002e-06 2.8640712e-07 -456.68323 0 Loop time of 5.96397 on 1 procs for 596 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 = -456.683212092 -456.683226615 -456.683226615 Force two-norm initial, final = 0.105394 7.49619e-09 Force max component initial, final = 0.0696582 6.64424e-09 Final line search alpha, max atom move = 1 6.64424e-09 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2777 | 5.2777 | 5.2777 | 0.0 | 88.49 Neigh | 0.025369 | 0.025369 | 0.025369 | 0.0 | 0.43 Comm | 0.14964 | 0.14964 | 0.14964 | 0.0 | 2.51 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.02 Other | | 0.5098 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35979 -456.69113 -456.69113 -16.010325 90.117448 -61.077149 -77.071275 -456.69113 0 36000 -456.69114 -456.69114 2.7694384 4.1431285 2.1816048 1.9835821 -456.69114 0 36100 -456.69114 -456.69114 1.0387747 -0.52039861 1.4144895 2.2222333 -456.69114 0 36200 -456.69114 -456.69114 0.014771489 -0.025216505 0.13651206 -0.066981084 -456.69114 0 36209 -456.69114 -456.69114 -0.0005517903 -0.0017101786 -0.0048613845 0.0049161922 -456.69114 0 Loop time of 2.26522 on 1 procs for 230 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 = -456.691126452 -456.69114244 -456.69114244 Force two-norm initial, final = 0.111128 1.71117e-05 Force max component initial, final = 0.0736832 4.0197e-06 Final line search alpha, max atom move = 1 4.0197e-06 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1507 | 2.1507 | 2.1507 | 0.0 | 94.95 Neigh | 0.02539 | 0.02539 | 0.02539 | 0.0 | 1.12 Comm | 0.053552 | 0.053552 | 0.053552 | 0.0 | 2.36 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.00 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.02 Other | | 0.03499 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36209 -456.69937 -456.69937 -16.635414 94.934787 -64.588037 -80.252992 -456.69937 0 36300 -456.69939 -456.69939 -0.27562425 1.0913208 -1.6133199 -0.30487368 -456.69939 0 36400 -456.69939 -456.69939 -0.25186589 0.3151165 -0.49436261 -0.57635157 -456.69939 0 36500 -456.69939 -456.69939 -0.70327262 -0.66350248 -0.86556737 -0.58074802 -456.69939 0 36600 -456.69939 -456.69939 0.012677504 0.02015817 0.015359389 0.0025149528 -456.69939 0 36700 -456.69939 -456.69939 0.00016002793 -0.0021755406 0.0017179741 0.00093765023 -456.69939 0 36800 -456.69939 -456.69939 1.9589746e-05 2.0067368e-05 2.0599515e-05 1.8102356e-05 -456.69939 0 36900 -456.69939 -456.69939 3.9219133e-07 4.135761e-06 8.3629682e-07 -3.7954838e-06 -456.69939 0 36959 -456.69939 -456.69939 5.7678871e-07 3.7919232e-07 4.8413042e-07 8.6704339e-07 -456.69939 0 Loop time of 7.54564 on 1 procs for 750 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 = -456.699367971 -456.699385407 -456.699385407 Force two-norm initial, final = 0.116682 8.88749e-10 Force max component initial, final = 0.0776213 7.08927e-10 Final line search alpha, max atom move = 1 7.08927e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6677 | 6.6677 | 6.6677 | 0.0 | 88.36 Neigh | 0.043503 | 0.043503 | 0.043503 | 0.0 | 0.58 Comm | 0.30085 | 0.30085 | 0.30085 | 0.0 | 3.99 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.0015314 | 0.0015314 | 0.0015314 | 0.0 | 0.02 Other | | 0.5318 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36959 -456.70791 -456.70791 -17.206284 99.643692 -68.049681 -83.212864 -456.70791 0 37000 -456.70793 -456.70793 -1.2142394 -3.445795 3.1075629 -3.3044861 -456.70793 0 37100 -456.70793 -456.70793 -0.57695559 0.11127197 -0.95552319 -0.88661554 -456.70793 0 37200 -456.70793 -456.70793 -0.070831912 -0.078354746 -0.084017269 -0.050123722 -456.70793 0 37300 -456.70793 -456.70793 -0.015091091 -0.023682248 -0.0098078822 -0.011783142 -456.70793 0 37400 -456.70793 -456.70793 9.7397559e-08 1.0778661e-07 4.6578025e-08 1.3782804e-07 -456.70793 0 37500 -456.70793 -456.70793 6.8368579e-09 2.1453831e-09 1.2737238e-08 5.6279527e-09 -456.70793 0 37600 -456.70793 -456.70793 -7.0851648e-09 -7.5923805e-09 -3.1212913e-10 -1.3350985e-08 -456.70793 0 37601 -456.70793 -456.70793 1.5003824e-09 8.1372067e-09 6.1628493e-09 -9.7989088e-09 -456.70793 0 Loop time of 6.40629 on 1 procs for 642 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 = -456.707912026 -456.707930891 -456.707930891 Force two-norm initial, final = 0.12205 1.20598e-11 Force max component initial, final = 0.0814707 8.01188e-12 Final line search alpha, max atom move = 1 8.01188e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5606 | 5.5606 | 5.5606 | 0.0 | 86.80 Neigh | 0.023651 | 0.023651 | 0.023651 | 0.0 | 0.37 Comm | 0.2432 | 0.2432 | 0.2432 | 0.0 | 3.80 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 0.02 Other | | 0.5773 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37601 -456.71673 -456.71673 -17.721495 104.2318 -71.473638 -85.922647 -456.71673 0 37700 -456.71675 -456.71675 -1.7607798 -1.202344 -2.2690629 -1.8109323 -456.71675 0 37752 -456.71675 -456.71675 0.070649959 0.13269007 0.11751497 -0.038255167 -456.71675 0 Loop time of 1.48571 on 1 procs for 151 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 = -456.716732489 -456.716752732 -456.716752732 Force two-norm initial, final = 0.127216 0.000180997 Force max component initial, final = 0.0852211 0.000108484 Final line search alpha, max atom move = 1 0.000108484 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2313 | 1.2313 | 1.2313 | 0.0 | 82.88 Neigh | 0.045741 | 0.045741 | 0.045741 | 0.0 | 3.08 Comm | 0.044996 | 0.044996 | 0.044996 | 0.0 | 3.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.02 Other | | 0.1633 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37752 -456.7258 -456.7258 -18.106634 108.82547 -74.733863 -88.411513 -456.7258 0 37800 -456.72582 -456.72582 0.1813884 -10.835127 9.7816334 1.597659 -456.72582 0 37900 -456.72582 -456.72582 -0.11269046 -0.16673032 -0.010249087 -0.16109199 -456.72582 0 38000 -456.72582 -456.72582 -0.14965433 -0.048424592 -0.24316047 -0.15737792 -456.72582 0 38100 -456.72582 -456.72582 -0.021494331 -0.074137141 -0.024633408 0.034287555 -456.72582 0 38200 -456.72582 -456.72582 2.3741636e-05 0.00013617383 -1.3843503e-06 -6.3564572e-05 -456.72582 0 38284 -456.72582 -456.72582 -6.9811972e-08 -3.3417903e-08 -1.036713e-07 -7.2346715e-08 -456.72582 0 Loop time of 5.32999 on 1 procs for 532 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 = -456.725801628 -456.725823249 -456.725823249 Force two-norm initial, final = 0.132216 3.19625e-10 Force max component initial, final = 0.088976 8.47633e-11 Final line search alpha, max atom move = 1 8.47633e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4412 | 4.4412 | 4.4412 | 0.0 | 83.32 Neigh | 0.042121 | 0.042121 | 0.042121 | 0.0 | 0.79 Comm | 0.16817 | 0.16817 | 0.16817 | 0.0 | 3.16 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.02 Other | | 0.6772 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38284 -456.73509 -456.73509 -18.570805 113.02054 -78.180687 -90.552263 -456.73509 0 38300 -456.73511 -456.73511 -0.40095973 -1.6546777 0.8990099 -0.44721138 -456.73511 0 38400 -456.73511 -456.73511 -0.14500367 1.1798866 -0.040792045 -1.5741055 -456.73511 0 38500 -456.73511 -456.73511 -0.51875011 -0.042230862 -0.55760638 -0.9564131 -456.73511 0 38600 -456.73511 -456.73511 -0.21490673 -0.25070944 -0.33732366 -0.056687087 -456.73511 0 38700 -456.73511 -456.73511 -0.0048204935 -0.0075600825 -0.0022025513 -0.0046988468 -456.73511 0 38800 -456.73511 -456.73511 -7.0323286e-05 1.5821563e-05 -0.00014606827 -8.0723148e-05 -456.73511 0 38852 -456.73511 -456.73511 -3.8354526e-06 -3.8784198e-06 -2.3592138e-06 -5.2687242e-06 -456.73511 0 Loop time of 5.7148 on 1 procs for 568 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 = -456.735090381 -456.735113194 -456.735113194 Force two-norm initial, final = 0.136908 6.75844e-09 Force max component initial, final = 0.0924049 4.30774e-09 Final line search alpha, max atom move = 1 4.30774e-09 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0553 | 5.0553 | 5.0553 | 0.0 | 88.46 Neigh | 0.02693 | 0.02693 | 0.02693 | 0.0 | 0.47 Comm | 0.10857 | 0.10857 | 0.10857 | 0.0 | 1.90 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0016191 | 0.0016191 | 0.0016191 | 0.0 | 0.03 Other | | 0.5221 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38852 -456.74457 -456.74457 -18.898717 117.20576 -81.456862 -92.445046 -456.74457 0 38900 -456.74459 -456.74459 -8.7327592 -8.1422632 -5.9562169 -12.099798 -456.74459 0 39000 -456.74459 -456.74459 -0.1118632 0.1147201 -0.40075898 -0.049550704 -456.74459 0 39100 -456.74459 -456.74459 -0.0019673113 -0.01012951 0.00099870953 0.0032288665 -456.74459 0 39200 -456.74459 -456.74459 5.4721208e-05 0.00059067699 0.00015136189 -0.00057787526 -456.74459 0 39300 -456.74459 -456.74459 1.0987723e-07 5.1805545e-07 -4.0372264e-07 2.1529888e-07 -456.74459 0 39306 -456.74459 -456.74459 6.441416e-08 -1.2389593e-08 1.0567825e-07 9.9953826e-08 -456.74459 0 Loop time of 4.57861 on 1 procs for 454 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 = -456.744567827 -456.744591791 -456.744591791 Force two-norm initial, final = 0.141413 1.65866e-10 Force max component initial, final = 0.0958257 8.64026e-11 Final line search alpha, max atom move = 1 8.64026e-11 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9137 | 3.9137 | 3.9137 | 0.0 | 85.48 Neigh | 0.046495 | 0.046495 | 0.046495 | 0.0 | 1.02 Comm | 0.18985 | 0.18985 | 0.18985 | 0.0 | 4.15 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.021385 | 0.021385 | 0.021385 | 0.0 | 0.47 Other | | 0.4069 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39306 -456.75435 -456.75435 -51.255139 34.734758 -84.676615 -103.82356 -456.75435 0 39400 -456.75437 -456.75437 -2.7830962 -0.76186424 -0.55136427 -7.0360601 -456.75437 0 39500 -456.75437 -456.75437 0.79589477 1.2739637 1.0390002 0.074720389 -456.75437 0 39600 -456.75437 -456.75437 0.48449845 0.29305363 0.088923716 1.071518 -456.75437 0 39700 -456.75437 -456.75437 0.0036872554 0.0021820884 0.0024005278 0.00647915 -456.75437 0 39800 -456.75437 -456.75437 -6.3521793e-05 -8.2680272e-05 -8.7474468e-05 -2.041064e-05 -456.75437 0 39900 -456.75437 -456.75437 -1.1180269e-06 1.1727386e-06 -5.4183263e-06 8.9150686e-07 -456.75437 0 39916 -456.75437 -456.75437 5.8811653e-08 5.2826218e-08 9.8774003e-08 2.4834739e-08 -456.75437 0 Loop time of 6.15586 on 1 procs for 610 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 = -456.754346514 -456.754374387 -456.754374387 Force two-norm initial, final = 0.116874 3.21382e-10 Force max component initial, final = 0.0848837 8.07547e-11 Final line search alpha, max atom move = 1 8.07547e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1285 | 5.1285 | 5.1285 | 0.0 | 83.31 Neigh | 0.027668 | 0.027668 | 0.027668 | 0.0 | 0.45 Comm | 0.16972 | 0.16972 | 0.16972 | 0.0 | 2.76 Output | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.01 Modify | 0.0012281 | 0.0012281 | 0.0012281 | 0.0 | 0.02 Other | | 0.8279 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39916 -456.76428 -456.76428 -19.907967 123.69792 -87.877126 -95.544691 -456.76428 0 40000 -456.7643 -456.7643 -0.65492519 -1.6075523 -0.50766253 0.15043931 -456.7643 0 40100 -456.7643 -456.7643 -0.4606358 -0.0015804817 -0.6805609 -0.69976602 -456.7643 0 40200 -456.7643 -456.7643 -0.24301098 -0.5358966 -0.21096753 0.017831179 -456.7643 0 40300 -456.7643 -456.7643 -0.11899401 -0.095434028 -0.16472738 -0.096820618 -456.7643 0 40400 -456.7643 -456.7643 -0.00026264167 -0.00075548082 -0.00042661032 0.00039416612 -456.7643 0 40500 -456.7643 -456.7643 -0.0004522592 -0.0001768002 -0.00034426225 -0.00083571515 -456.7643 0 40600 -456.7643 -456.7643 -4.8202062e-06 -8.8168754e-06 -4.5386757e-06 -1.1050676e-06 -456.7643 0 40691 -456.7643 -456.7643 1.7144343e-08 1.1920681e-07 2.9631774e-08 -9.7405557e-08 -456.7643 0 Loop time of 7.76582 on 1 procs for 775 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 = -456.764276123 -456.764302095 -456.764302095 Force two-norm initial, final = 0.149023 1.356e-10 Force max component initial, final = 0.10113 9.74521e-11 Final line search alpha, max atom move = 1 9.74521e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5819 | 6.5819 | 6.5819 | 0.0 | 84.76 Neigh | 0.024955 | 0.024955 | 0.024955 | 0.0 | 0.32 Comm | 0.30082 | 0.30082 | 0.30082 | 0.0 | 3.87 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.022016 | 0.022016 | 0.022016 | 0.0 | 0.28 Other | | 0.8358 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40691 -456.77429 -456.77429 -20.030463 127.3874 -90.974676 -96.504113 -456.77429 0 40700 -456.77431 -456.77431 -58.262486 -47.194927 -69.205223 -58.387309 -456.77431 0 40800 -456.77432 -456.77432 -0.18907944 0.021381117 -0.19811232 -0.39050711 -456.77432 0 40900 -456.77432 -456.77432 -0.25150118 -0.041323645 -0.33127906 -0.38190083 -456.77432 0 41000 -456.77432 -456.77432 -0.016606022 -0.028151183 -0.015080602 -0.0065862811 -456.77432 0 41043 -456.77432 -456.77432 -0.00027944755 0.0027979962 -0.0018435132 -0.0017928256 -456.77432 0 Loop time of 3.58176 on 1 procs for 352 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 = -456.774293395 -456.774320149 -456.774320149 Force two-norm initial, final = 0.152764 3.57507e-06 Force max component initial, final = 0.104145 2.28734e-06 Final line search alpha, max atom move = 1 2.28734e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9233 | 2.9233 | 2.9233 | 0.0 | 81.62 Neigh | 0.028689 | 0.028689 | 0.028689 | 0.0 | 0.80 Comm | 0.16407 | 0.16407 | 0.16407 | 0.0 | 4.58 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.022213 | 0.022213 | 0.022213 | 0.0 | 0.62 Other | | 0.4434 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41043 -456.78443 -456.78443 -51.923111 45.058459 -94.005823 -106.82197 -456.78443 0 41100 -456.78446 -456.78446 3.103428 3.9914778 5.1104571 0.20834904 -456.78446 0 41200 -456.78446 -456.78446 0.1967977 0.25263839 -0.84362038 1.1813751 -456.78446 0 41300 -456.78446 -456.78446 -0.063204889 -0.14384215 -0.1003276 0.054555076 -456.78446 0 41400 -456.78446 -456.78446 0.0012457634 0.021244583 0.023700695 -0.041207987 -456.78446 0 41500 -456.78446 -456.78446 4.6309741e-07 -4.8260219e-05 1.1365916e-05 3.8283595e-05 -456.78446 0 41520 -456.78446 -456.78446 2.0484608e-08 -2.6373857e-07 3.8786858e-07 -6.2676188e-08 -456.78446 0 Loop time of 4.81193 on 1 procs for 477 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 = -456.784433745 -456.784463618 -456.784463618 Force two-norm initial, final = 0.125685 1.67751e-09 Force max component initial, final = 0.0873306 4.12803e-10 Final line search alpha, max atom move = 1 4.12803e-10 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.076 | 4.076 | 4.076 | 0.0 | 84.71 Neigh | 0.068788 | 0.068788 | 0.068788 | 0.0 | 1.43 Comm | 0.16581 | 0.16581 | 0.16581 | 0.0 | 3.45 Output | 0.020667 | 0.020667 | 0.020667 | 0.0 | 0.43 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.02 Other | | 0.4797 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41520 -456.79469 -456.79469 -20.597664 132.82254 -97.000637 -97.614899 -456.79469 0 41600 -456.79472 -456.79472 -1.0924521 0.1581942 -0.79036574 -2.6451847 -456.79472 0 41700 -456.79472 -456.79472 0.47578667 0.76536346 0.24740824 0.4145883 -456.79472 0 41760 -456.79472 -456.79472 -0.03679844 -0.052202847 0.018788231 -0.076980702 -456.79472 0 Loop time of 2.4706 on 1 procs for 240 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 = -456.794690944 -456.794718831 -456.794718831 Force two-norm initial, final = 0.158755 0.000113254 Force max component initial, final = 0.108584 6.29335e-05 Final line search alpha, max atom move = 1 6.29335e-05 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9345 | 1.9345 | 1.9345 | 0.0 | 78.30 Neigh | 0.05468 | 0.05468 | 0.05468 | 0.0 | 2.21 Comm | 0.054075 | 0.054075 | 0.054075 | 0.0 | 2.19 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.02 Other | | 0.4268 | | | 17.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41760 -456.80492 -456.80492 -20.525507 135.88888 -99.863609 -97.601793 -456.80492 0 41800 -456.80495 -456.80495 2.5442535 3.9606527 2.5118046 1.1603033 -456.80495 0 41900 -456.80495 -456.80495 -0.35026486 -0.75006756 -1.1770236 0.87629655 -456.80495 0 42000 -456.80495 -456.80495 0.20233766 0.13529837 0.15706271 0.3146519 -456.80495 0 42100 -456.80495 -456.80495 -0.11616194 -0.043786178 -0.054275817 -0.25042382 -456.80495 0 42200 -456.80495 -456.80495 -0.0044416055 -0.0075647614 -0.0020863944 -0.0036736607 -456.80495 0 42300 -456.80495 -456.80495 -3.1496395e-06 2.3815885e-06 -1.1811106e-06 -1.0649396e-05 -456.80495 0 42325 -456.80495 -456.80495 1.2187042e-07 1.3676757e-06 -6.6251554e-07 -3.3954892e-07 -456.80495 0 Loop time of 5.72655 on 1 procs for 565 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 = -456.804924436 -456.804952659 -456.804952659 Force two-norm initial, final = 0.16164 3.14837e-09 Force max component initial, final = 0.111089 1.118e-09 Final line search alpha, max atom move = 1 1.118e-09 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9907 | 4.9907 | 4.9907 | 0.0 | 87.15 Neigh | 0.044948 | 0.044948 | 0.044948 | 0.0 | 0.78 Comm | 0.10785 | 0.10785 | 0.10785 | 0.0 | 1.88 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.00 Modify | 0.0011806 | 0.0011806 | 0.0011806 | 0.0 | 0.02 Other | | 0.5817 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42325 -456.8151 -456.8151 -20.294287 138.86064 -102.68361 -97.059891 -456.8151 0 42400 -456.81512 -456.81512 0.65937671 -0.23682316 -0.6441017 2.859055 -456.81512 0 42500 -456.81512 -456.81512 2.146942 2.1626014 0.9643955 3.3138292 -456.81512 0 42600 -456.81512 -456.81512 0.18255539 0.34950672 0.1458495 0.052309942 -456.81512 0 42700 -456.81512 -456.81512 -0.0077242257 -0.014237962 -0.0074076216 -0.0015270936 -456.81512 0 42800 -456.81512 -456.81512 0.00017322407 -0.00026787772 0.00065966723 0.0001278827 -456.81512 0 42900 -456.81512 -456.81512 2.1999803e-08 2.0750815e-08 2.704629e-07 -2.252143e-07 -456.81512 0 43000 -456.81512 -456.81512 2.06952e-08 2.4149656e-08 5.7861087e-08 -1.9925142e-08 -456.81512 0 43087 -456.81512 -456.81512 -1.5010312e-09 -5.2770753e-11 -5.0548346e-10 -3.9448392e-09 -456.81512 0 Loop time of 7.65972 on 1 procs for 762 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 = -456.81509565 -456.815123945 -456.815123945 Force two-norm initial, final = 0.16426 6.46855e-12 Force max component initial, final = 0.113517 3.22492e-12 Final line search alpha, max atom move = 1 3.22492e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5304 | 6.5304 | 6.5304 | 0.0 | 85.26 Neigh | 0.089306 | 0.089306 | 0.089306 | 0.0 | 1.17 Comm | 0.34943 | 0.34943 | 0.34943 | 0.0 | 4.56 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0015383 | 0.0015383 | 0.0015383 | 0.0 | 0.02 Other | | 0.6888 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43087 -456.82516 -456.82516 -20.011652 141.57143 -105.39858 -96.207815 -456.82516 0 43100 -456.82519 -456.82519 -17.824324 -23.437505 -17.036028 -12.99944 -456.82519 0 43200 -456.82519 -456.82519 0.85224269 1.5102016 0.73985639 0.30667007 -456.82519 0 43300 -456.82519 -456.82519 -0.32042798 -0.66027103 -0.14714066 -0.15387224 -456.82519 0 43400 -456.82519 -456.82519 -0.0031513152 -0.006085218 -0.0029820748 -0.00038665279 -456.82519 0 43500 -456.82519 -456.82519 -9.2527996e-05 0.00018144683 0.00025715885 -0.00071618967 -456.82519 0 43537 -456.82519 -456.82519 -2.696133e-07 2.0542663e-06 -2.8774665e-06 1.436025e-08 -456.82519 0 Loop time of 4.54118 on 1 procs for 450 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 = -456.82516196 -456.82519018 -456.82519018 Force two-norm initial, final = 0.166572 3.94133e-09 Force max component initial, final = 0.115732 2.35234e-09 Final line search alpha, max atom move = 1 2.35234e-09 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9231 | 3.9231 | 3.9231 | 0.0 | 86.39 Neigh | 0.089186 | 0.089186 | 0.089186 | 0.0 | 1.96 Comm | 0.20479 | 0.20479 | 0.20479 | 0.0 | 4.51 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.02 Other | | 0.323 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43537 -456.83508 -456.83508 -19.638447 144.06566 -108.023 -94.957993 -456.83508 0 43600 -456.83517 -456.83517 -1.4167791 3.0956312 5.649179 -12.995147 -456.83517 0 43700 -456.83518 -456.83518 -2.1224537 -3.4681139 -2.6508495 -0.24839782 -456.83518 0 43800 -456.83518 -456.83518 2.5180549 2.9421039 1.1840321 3.4280287 -456.83518 0 43900 -456.83518 -456.83518 0.089104793 1.384559 -1.1232677 0.0060231012 -456.83518 0 44000 -456.83518 -456.83518 -0.081389484 -0.03055621 -0.13924546 -0.074366782 -456.83518 0 44100 -456.83518 -456.83518 -6.511766e-05 -0.001029847 0.0014560938 -0.00062159976 -456.83518 0 44105 -456.83518 -456.83518 0.00057414312 0.00010039176 0.00068122665 0.00094081095 -456.83518 0 Loop time of 5.92903 on 1 procs for 568 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 = -456.835079599 -456.835179876 -456.835179876 Force two-norm initial, final = 0.168583 1.36779e-06 Force max component initial, final = 0.11777 7.69068e-07 Final line search alpha, max atom move = 1 7.69068e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0409 | 5.0409 | 5.0409 | 0.0 | 85.02 Neigh | 0.27727 | 0.27727 | 0.27727 | 0.0 | 4.68 Comm | 0.17115 | 0.17115 | 0.17115 | 0.0 | 2.89 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.02 Other | | 0.4384 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44105 -456.84494 -456.84494 -19.328834 146.91844 -111.1381 -93.766845 -456.84494 0 44200 -456.84497 -456.84497 -0.79814539 -2.99025 0.014379512 0.58143431 -456.84497 0 44300 -456.84497 -456.84497 0.28406425 -0.10429955 -0.1514824 1.1079747 -456.84497 0 44400 -456.84497 -456.84497 0.3729122 0.4738144 0.24374058 0.40118163 -456.84497 0 44500 -456.84497 -456.84497 0.031686049 0.038057317 0.053397513 0.0036033186 -456.84497 0 44564 -456.84497 -456.84497 -0.054876777 -0.064988167 -0.058549371 -0.041092793 -456.84497 0 Loop time of 4.6494 on 1 procs for 459 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 = -456.844942382 -456.844970099 -456.844970099 Force two-norm initial, final = 0.171057 7.94051e-05 Force max component initial, final = 0.120092 5.3118e-05 Final line search alpha, max atom move = 1 5.3118e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.966 | 3.966 | 3.966 | 0.0 | 85.30 Neigh | 0.050675 | 0.050675 | 0.050675 | 0.0 | 1.09 Comm | 0.18498 | 0.18498 | 0.18498 | 0.0 | 3.98 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.02 Other | | 0.4467 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25149 ave 25149 max 25149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25149 Ave neighs/atom = 216.802 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44564 -456.85449 -456.85449 -18.816955 148.89374 -113.62416 -91.720448 -456.85449 0 44600 -456.85452 -456.85452 0.42442517 -4.8527355 4.7690269 1.3569841 -456.85452 0 44700 -456.85452 -456.85452 0.10962696 -0.30867459 0.29974477 0.33781071 -456.85452 0 44800 -456.85452 -456.85452 0.116405 0.0090781903 0.19995176 0.14018505 -456.85452 0 44900 -456.85452 -456.85452 0.0022924603 0.00014017603 0.0076177295 -0.00088052464 -456.85452 0 44974 -456.85452 -456.85452 8.6206864e-05 5.5789054e-05 0.00011825417 8.4577363e-05 -456.85452 0 Loop time of 4.1704 on 1 procs for 410 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 = -456.854490921 -456.854517993 -456.854517993 Force two-norm initial, final = 0.172459 1.31889e-07 Force max component initial, final = 0.121705 9.66639e-08 Final line search alpha, max atom move = 1 9.66639e-08 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3635 | 3.3635 | 3.3635 | 0.0 | 80.65 Neigh | 0.068618 | 0.068618 | 0.068618 | 0.0 | 1.65 Comm | 0.10204 | 0.10204 | 0.10204 | 0.0 | 2.45 Output | 0.020524 | 0.020524 | 0.020524 | 0.0 | 0.49 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.02 Other | | 0.6149 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25149 ave 25149 max 25149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25149 Ave neighs/atom = 216.802 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44974 -456.8639 -456.8639 44.634645 256.88474 -52.551073 -70.429736 -456.8639 0 45000 -456.86393 -456.86393 -1.0600016 -1.6607486 -0.61833738 -0.90091874 -456.86393 0 45100 -456.86393 -456.86393 -0.38360952 -0.67155786 0.22707463 -0.70634533 -456.86393 0 45200 -456.86393 -456.86393 -0.03901708 -0.17816467 -0.0037696389 0.064883072 -456.86393 0 45300 -456.86393 -456.86393 0.0001320665 0.00072070842 0.0015398706 -0.0018643796 -456.86393 0 45380 -456.86393 -456.86393 6.5069878e-07 1.3709914e-05 9.2220873e-06 -2.0979905e-05 -456.86393 0 Loop time of 4.05525 on 1 procs for 406 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 = -456.863902347 -456.863926652 -456.863926652 Force two-norm initial, final = 0.22293 2.65307e-08 Force max component initial, final = 0.209975 1.71496e-08 Final line search alpha, max atom move = 1 1.71496e-08 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.502 | 3.502 | 3.502 | 0.0 | 86.36 Neigh | 0.02697 | 0.02697 | 0.02697 | 0.0 | 0.67 Comm | 0.12419 | 0.12419 | 0.12419 | 0.0 | 3.06 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.02 Other | | 0.4012 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25149 ave 25149 max 25149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25149 Ave neighs/atom = 216.802 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45380 -456.87307 -456.87307 -18.18459 151.00803 -119.07306 -86.488743 -456.87307 0 45400 -456.87312 -456.87312 -9.3150658 2.2256011 -22.406664 -7.7641342 -456.87312 0 45500 -456.87316 -456.87316 3.2549094 6.4253433 -11.794092 15.133477 -456.87316 0 45600 -456.87317 -456.87317 -1.8435547 -6.9963652 -4.1882188 5.6539199 -456.87317 0 45700 -456.87317 -456.87317 3.3946093 3.5369901 1.3845217 5.2623163 -456.87317 0 45800 -456.87317 -456.87317 0.1963174 0.18970452 0.24878149 0.15046618 -456.87317 0 45900 -456.87317 -456.87317 0.036004099 0.011443652 -0.035280404 0.13184905 -456.87317 0 46000 -456.87317 -456.87317 -0.010129395 -0.011651487 -0.01279946 -0.0059372381 -456.87317 0 46100 -456.87317 -456.87317 -2.1908702e-05 -0.00039498941 0.0002217196 0.0001075437 -456.87317 0 46165 -456.87317 -456.87317 2.6002622e-08 -6.7501937e-08 8.0101709e-08 6.5408093e-08 -456.87317 0 Loop time of 8.15663 on 1 procs for 785 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 = -456.873072419 -456.873166038 -456.873166038 Force two-norm initial, final = 0.174134 1.40897e-09 Force max component initial, final = 0.123435 2.79605e-10 Final line search alpha, max atom move = 1 2.79605e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9978 | 6.9978 | 6.9978 | 0.0 | 85.79 Neigh | 0.27895 | 0.27895 | 0.27895 | 0.0 | 3.42 Comm | 0.28326 | 0.28326 | 0.28326 | 0.0 | 3.47 Output | 0.0015328 | 0.0015328 | 0.0015328 | 0.0 | 0.02 Modify | 0.00159 | 0.00159 | 0.00159 | 0.0 | 0.02 Other | | 0.5935 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25149 ave 25149 max 25149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25149 Ave neighs/atom = 216.802 Neighbor list builds = 53 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46165 -456.88199 -456.88199 -17.485361 152.9097 -121.778 -83.587782 -456.88199 0 46200 -456.88202 -456.88202 0.43108858 -4.6501403 -2.0257948 7.9692008 -456.88202 0 46300 -456.88202 -456.88202 -1.6936431 -1.2026938 -2.7462262 -1.1320092 -456.88202 0 46400 -456.88202 -456.88202 0.27191704 0.47369687 0.098433223 0.24362102 -456.88202 0 46500 -456.88202 -456.88202 -0.15892443 -0.081578379 -0.25046398 -0.14473095 -456.88202 0 46600 -456.88202 -456.88202 -7.0089158e-05 -0.00075418194 -0.00065544333 0.0011993578 -456.88202 0 46700 -456.88202 -456.88202 -3.8904127e-07 6.4592674e-07 8.8334805e-07 -2.6963986e-06 -456.88202 0 46797 -456.88202 -456.88202 -6.1228048e-09 -4.2200207e-09 -4.9316328e-09 -9.2167608e-09 -456.88202 0 Loop time of 6.39186 on 1 procs for 632 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.881994377 -456.882018744 -456.882018744 Force two-norm initial, final = 0.17542 1.12589e-11 Force max component initial, final = 0.12498 7.53335e-12 Final line search alpha, max atom move = 1 7.53335e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1822 | 5.1822 | 5.1822 | 0.0 | 81.08 Neigh | 0.057174 | 0.057174 | 0.057174 | 0.0 | 0.89 Comm | 0.27551 | 0.27551 | 0.27551 | 0.0 | 4.31 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0012949 | 0.0012949 | 0.0012949 | 0.0 | 0.02 Other | | 0.8754 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25165 ave 25165 max 25165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25165 Ave neighs/atom = 216.94 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46797 -456.89047 -456.89047 46.526084 260.50665 -60.051112 -60.877288 -456.89047 0 46800 -456.89048 -456.89048 -0.42707286 7.6540129 9.7209792 -18.656211 -456.89048 0 46900 -456.89049 -456.89049 1.3072137 2.6124596 1.0162472 0.29293435 -456.89049 0 47000 -456.89049 -456.89049 0.22736023 0.022716393 0.20157656 0.45778774 -456.89049 0 47100 -456.89049 -456.89049 -0.45810071 -0.56697443 -0.25272411 -0.55460359 -456.89049 0 47169 -456.89049 -456.89049 -0.022002426 -0.017492866 -0.026478504 -0.02203591 -456.89049 0 Loop time of 3.7546 on 1 procs for 372 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 = -456.890470362 -456.890491283 -456.890491283 Force two-norm initial, final = 0.224818 5.24022e-05 Force max component initial, final = 0.212921 2.16432e-05 Final line search alpha, max atom move = 1 2.16432e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2819 | 3.2819 | 3.2819 | 0.0 | 87.41 Neigh | 0.023713 | 0.023713 | 0.023713 | 0.0 | 0.63 Comm | 0.08135 | 0.08135 | 0.08135 | 0.0 | 2.17 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.041657 | 0.041657 | 0.041657 | 0.0 | 1.11 Other | | 0.3258 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47169 -456.89864 -456.89864 -16.296923 153.40361 -126.57594 -75.718437 -456.89864 0 47200 -456.89866 -456.89866 5.8610947 12.219991 14.545654 -9.1823605 -456.89866 0 47300 -456.89866 -456.89866 0.035764513 -0.077984792 0.63539266 -0.45011433 -456.89866 0 47400 -456.89866 -456.89866 -0.023105415 0.18958496 0.057078005 -0.31597921 -456.89866 0 47500 -456.89866 -456.89866 -0.034326601 0.030521267 -0.074934272 -0.058566798 -456.89866 0 47600 -456.89866 -456.89866 -9.6835521e-06 -1.155773e-05 -6.6651847e-06 -1.0827741e-05 -456.89866 0 47700 -456.89866 -456.89866 -4.6592314e-08 -3.5927625e-08 -7.7406154e-08 -2.6443162e-08 -456.89866 0 47723 -456.89866 -456.89866 -7.3256934e-09 -7.2289371e-09 -1.2578868e-08 -2.1692749e-09 -456.89866 0 Loop time of 5.56533 on 1 procs for 554 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 = -456.898638893 -456.89866054 -456.89866054 Force two-norm initial, final = 0.175321 1.25504e-11 Force max component initial, final = 0.125385 1.02818e-11 Final line search alpha, max atom move = 1 1.02818e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8802 | 4.8802 | 4.8802 | 0.0 | 87.69 Neigh | 0.10953 | 0.10953 | 0.10953 | 0.0 | 1.97 Comm | 0.21123 | 0.21123 | 0.21123 | 0.0 | 3.80 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.02 Other | | 0.363 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47723 -456.90626 -456.90626 -15.079061 153.92341 -128.23575 -70.924843 -456.90626 0 47800 -456.90628 -456.90628 0.12502277 0.29018636 0.593716 -0.50883405 -456.90628 0 47900 -456.90628 -456.90628 0.11753404 0.12470836 -0.14154316 0.36943694 -456.90628 0 48000 -456.90628 -456.90628 0.0074940106 0.0075714194 0.0074683169 0.0074422955 -456.90628 0 48047 -456.90628 -456.90628 0.0041717448 0.0024386813 0.0064779959 0.0035985571 -456.90628 0 Loop time of 3.30598 on 1 procs for 324 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 = -456.906262636 -456.906282748 -456.906282748 Force two-norm initial, final = 0.174936 6.44114e-06 Force max component initial, final = 0.125809 5.29501e-06 Final line search alpha, max atom move = 1 5.29501e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6785 | 2.6785 | 2.6785 | 0.0 | 81.02 Neigh | 0.094732 | 0.094732 | 0.094732 | 0.0 | 2.87 Comm | 0.16214 | 0.16214 | 0.16214 | 0.0 | 4.90 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.0013456 | 0.0013456 | 0.0013456 | 0.0 | 0.04 Other | | 0.3692 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48047 -456.91329 -456.91329 -13.77577 154.14525 -129.78209 -65.690474 -456.91329 0 48100 -456.91331 -456.91331 -0.25808278 -0.27519261 0.67723573 -1.1762915 -456.91331 0 48200 -456.91331 -456.91331 0.24104254 0.26719109 -0.024590028 0.48052657 -456.91331 0 48300 -456.91331 -456.91331 -0.30707552 -0.76084713 -0.36983768 0.20945826 -456.91331 0 48400 -456.91331 -456.91331 0.0022217305 -0.11622744 0.1363403 -0.013447666 -456.91331 0 48500 -456.91331 -456.91331 -5.5802286e-06 0.00018992036 -3.6445967e-05 -0.00017021508 -456.91331 0 48551 -456.91331 -456.91331 1.0583457e-06 1.4361463e-06 1.7163851e-06 2.2505727e-08 -456.91331 0 Loop time of 5.09042 on 1 procs for 504 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 = -456.913288342 -456.913306819 -456.913306819 Force two-norm initial, final = 0.174302 4.57864e-09 Force max component initial, final = 0.125989 1.40294e-09 Final line search alpha, max atom move = 1 1.40294e-09 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6065 | 4.6065 | 4.6065 | 0.0 | 90.49 Neigh | 0.079257 | 0.079257 | 0.079257 | 0.0 | 1.56 Comm | 0.10969 | 0.10969 | 0.10969 | 0.0 | 2.15 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.02 Other | | 0.2938 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48551 -456.91966 -456.91966 -12.37765 154.07355 -131.20309 -60.003405 -456.91966 0 48600 -456.91968 -456.91968 -1.2614446 -2.3899301 1.3462699 -2.7406736 -456.91968 0 48700 -456.91968 -456.91968 -0.39377678 -0.40427782 0.17775957 -0.95481209 -456.91968 0 48800 -456.91968 -456.91968 -0.35259269 -0.65263228 -0.32388084 -0.081264947 -456.91968 0 48900 -456.91968 -456.91968 -0.065325406 -0.053527521 0.025756743 -0.16820544 -456.91968 0 49000 -456.91968 -456.91968 -0.0016283732 -0.0072595104 0.0005150735 0.0018593172 -456.91968 0 49100 -456.91968 -456.91968 -2.5735044e-06 3.639806e-05 -3.3105148e-05 -1.1013425e-05 -456.91968 0 49200 -456.91968 -456.91968 -6.8479797e-08 -4.2088537e-07 3.158872e-07 -1.0044122e-07 -456.91968 0 49300 -456.91968 -456.91968 -6.0986446e-09 -6.0502964e-08 -8.7385164e-09 5.0945546e-08 -456.91968 0 49325 -456.91968 -456.91968 1.6602243e-09 1.8654124e-09 -1.2941179e-09 4.4093785e-09 -456.91968 0 Loop time of 7.6955 on 1 procs for 774 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 = -456.919664852 -456.91968166 -456.91968166 Force two-norm initial, final = 0.173437 6.60158e-12 Force max component initial, final = 0.12593 3.60397e-12 Final line search alpha, max atom move = 1 3.60397e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8429 | 6.8429 | 6.8429 | 0.0 | 88.92 Neigh | 0.07077 | 0.07077 | 0.07077 | 0.0 | 0.92 Comm | 0.17912 | 0.17912 | 0.17912 | 0.0 | 2.33 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0015604 | 0.0015604 | 0.0015604 | 0.0 | 0.02 Other | | 0.6008 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49325 -456.92534 -456.92534 -10.872727 153.71106 -132.47521 -53.854036 -456.92534 0 49400 -456.92536 -456.92536 -0.12452636 -0.0040270702 -0.3925287 0.022976691 -456.92536 0 49500 -456.92536 -456.92536 -0.35221808 -0.19201947 -0.533255 -0.33137978 -456.92536 0 49584 -456.92536 -456.92536 -0.0014131437 -0.0053948688 0.0053919862 -0.0042365486 -456.92536 0 Loop time of 2.66467 on 1 procs for 259 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 = -456.925341241 -456.925356382 -456.925356382 Force two-norm initial, final = 0.172356 7.84266e-06 Force max component initial, final = 0.125632 4.40907e-06 Final line search alpha, max atom move = 1 4.40907e-06 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1956 | 2.1956 | 2.1956 | 0.0 | 82.40 Neigh | 0.04501 | 0.04501 | 0.04501 | 0.0 | 1.69 Comm | 0.13791 | 0.13791 | 0.13791 | 0.0 | 5.18 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.02 Other | | 0.2855 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49584 -456.93027 -456.93027 -9.2675306 153.04611 -133.59561 -47.253095 -456.93027 0 49600 -456.93028 -456.93028 -1.2070101 -2.5389781 -1.0351031 -0.046949019 -456.93028 0 49700 -456.93028 -456.93028 -0.48131835 0.0002148189 -0.062433479 -1.3817364 -456.93028 0 49800 -456.93028 -456.93028 -0.030798837 -0.54960544 0.19844719 0.25876174 -456.93028 0 49900 -456.93028 -456.93028 0.057959541 0.089158912 -0.064325602 0.14904531 -456.93028 0 50000 -456.93028 -456.93028 0.0071212054 -0.055085443 0.086282724 -0.0098336647 -456.93028 0 50100 -456.93028 -456.93028 -0.00025964346 -0.00026106657 -0.00032167466 -0.00019618915 -456.93028 0 50200 -456.93028 -456.93028 -1.6357792e-06 -1.2235022e-06 -1.0333896e-06 -2.6504459e-06 -456.93028 0 50300 -456.93028 -456.93028 -4.5032807e-09 -2.2255331e-09 -4.8829835e-09 -6.4013255e-09 -456.93028 0 50376 -456.93028 -456.93028 6.1248037e-09 5.9192525e-09 -2.0872e-10 1.2663879e-08 -456.93028 0 Loop time of 7.89988 on 1 procs for 792 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 = -456.930266997 -456.930280517 -456.930280517 Force two-norm initial, final = 0.171085 1.51636e-11 Force max component initial, final = 0.125088 1.03506e-11 Final line search alpha, max atom move = 1 1.03506e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9553 | 6.9553 | 6.9553 | 0.0 | 88.04 Neigh | 0.021038 | 0.021038 | 0.021038 | 0.0 | 0.27 Comm | 0.29019 | 0.29019 | 0.29019 | 0.0 | 3.67 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.0019355 | 0.0019355 | 0.0019355 | 0.0 | 0.02 Other | | 0.6311 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50376 -456.93449 -456.93449 -134.37816 -20.42998 -191.56715 -191.13735 -456.93449 0 50400 -456.93454 -456.93454 -17.422514 -10.807478 -30.732024 -10.728041 -456.93454 0 50500 -456.93456 -456.93456 0.79022414 2.197925 -2.5160301 2.6887775 -456.93456 0 50600 -456.93456 -456.93456 1.9896107 -0.26715223 2.1966716 4.0393127 -456.93456 0 50700 -456.93456 -456.93456 -1.104339 0.34947794 -1.0538576 -2.6086373 -456.93456 0 50800 -456.93456 -456.93456 0.47630095 2.1411125 -1.2354647 0.52325506 -456.93456 0 50900 -456.93456 -456.93456 0.2800966 0.50513152 0.24512877 0.090029519 -456.93456 0 51000 -456.93456 -456.93456 0.32504982 0.4126466 0.21333647 0.34916638 -456.93456 0 51100 -456.93456 -456.93456 -0.00050533555 0.0028848883 -0.0052660625 0.00086516759 -456.93456 0 51200 -456.93456 -456.93456 2.1641354e-06 -4.2423679e-05 5.5540305e-05 -6.6242201e-06 -456.93456 0 51300 -456.93456 -456.93456 1.0815088e-06 2.8228616e-06 -4.867955e-06 5.2896199e-06 -456.93456 0 51400 -456.93456 -456.93456 -3.9055952e-10 -1.3334454e-08 3.809696e-09 8.3530794e-09 -456.93456 0 51412 -456.93456 -456.93456 1.6011134e-09 5.8648546e-08 -1.6014855e-08 -3.7830351e-08 -456.93456 0 Loop time of 10.4993 on 1 procs for 1036 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 = -456.934489317 -456.93455813 -456.93455813 Force two-norm initial, final = 0.223578 5.88229e-11 Force max component initial, final = 0.156572 4.79301e-11 Final line search alpha, max atom move = 1 4.79301e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0133 | 9.0133 | 9.0133 | 0.0 | 85.85 Neigh | 0.10382 | 0.10382 | 0.10382 | 0.0 | 0.99 Comm | 0.31516 | 0.31516 | 0.31516 | 0.0 | 3.00 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.00 Modify | 0.022615 | 0.022615 | 0.022615 | 0.0 | 0.22 Other | | 1.044 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51412 -456.9383 -456.9383 -7.3283515 149.84019 -136.77873 -35.046516 -456.9383 0 51500 -456.93831 -456.93831 -1.1545273 -1.0205921 -0.86724481 -1.5757451 -456.93831 0 51600 -456.93831 -456.93831 -0.0045456934 -0.048023923 -0.082531067 0.11691791 -456.93831 0 51627 -456.93831 -456.93831 0.0055652169 0.013990456 0.0072738067 -0.0045686119 -456.93831 0 Loop time of 2.18793 on 1 procs for 215 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 = -456.938296434 -456.938307181 -456.938307181 Force two-norm initial, final = 0.168609 2.65103e-05 Force max component initial, final = 0.122458 1.14331e-05 Final line search alpha, max atom move = 1 1.14331e-05 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9143 | 1.9143 | 1.9143 | 0.0 | 87.49 Neigh | 0.045703 | 0.045703 | 0.045703 | 0.0 | 2.09 Comm | 0.053394 | 0.053394 | 0.053394 | 0.0 | 2.44 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.02 Other | | 0.174 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51627 -456.94115 -456.94115 -5.431392 148.28431 -137.45883 -27.119652 -456.94115 0 51700 -456.94116 -456.94116 0.75042558 -0.20606531 3.0544877 -0.59714566 -456.94116 0 51800 -456.94116 -456.94116 0.0020574106 0.013431377 -0.013956135 0.0066969902 -456.94116 0 51900 -456.94116 -456.94116 -0.00023322285 -7.1106735e-05 -0.0015932366 0.0009646748 -456.94116 0 52000 -456.94116 -456.94116 2.4172088e-06 3.2362565e-06 2.685564e-06 1.3298057e-06 -456.94116 0 52092 -456.94116 -456.94116 7.0209846e-08 8.9273062e-08 1.8858763e-08 1.0249771e-07 -456.94116 0 Loop time of 4.6932 on 1 procs for 465 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 = -456.941151852 -456.941161353 -456.941161353 Force two-norm initial, final = 0.16696 1.18151e-10 Force max component initial, final = 0.121186 8.37673e-11 Final line search alpha, max atom move = 1 8.37673e-11 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4693 | 4.4693 | 4.4693 | 0.0 | 95.23 Neigh | 0.0032721 | 0.0032721 | 0.0032721 | 0.0 | 0.07 Comm | 0.10731 | 0.10731 | 0.10731 | 0.0 | 2.29 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.02 Other | | 0.1121 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52092 -456.94307 -456.94307 -3.4516886 146.39645 -137.99501 -18.7565 -456.94307 0 52100 -456.94307 -456.94307 -10.848948 -13.410505 -7.8283848 -11.307955 -456.94307 0 52200 -456.94307 -456.94307 0.30371196 0.53340961 -0.68877938 1.0665057 -456.94307 0 52300 -456.94307 -456.94307 -0.014452023 -0.00036042028 -0.0047796723 -0.038215978 -456.94307 0 52400 -456.94307 -456.94307 0.00062546925 0.0031315847 0.013072783 -0.01432796 -456.94307 0 52500 -456.94307 -456.94307 -1.189551e-06 -7.9552935e-07 -1.6010323e-06 -1.1720913e-06 -456.94307 0 52600 -456.94307 -456.94307 -1.0661809e-08 -1.5941041e-08 -5.9645649e-09 -1.0079821e-08 -456.94307 0 52700 -456.94307 -456.94307 1.1301947e-09 5.4246357e-09 2.4347373e-09 -4.4687889e-09 -456.94307 0 52714 -456.94307 -456.94307 1.4540185e-09 8.3365445e-10 2.3712197e-09 1.1571815e-09 -456.94307 0 Loop time of 6.27471 on 1 procs for 622 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 = -456.943065527 -456.943074009 -456.943074009 Force two-norm initial, final = 0.165276 2.99619e-12 Force max component initial, final = 0.119643 1.938e-12 Final line search alpha, max atom move = 1 1.938e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0622 | 5.0622 | 5.0622 | 0.0 | 80.68 Neigh | 0.0016122 | 0.0016122 | 0.0016122 | 0.0 | 0.03 Comm | 0.33321 | 0.33321 | 0.33321 | 0.0 | 5.31 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.03803 | 0.03803 | 0.03803 | 0.0 | 0.61 Other | | 0.8394 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52714 -456.94431 -456.94431 124.07323 315.75737 -82.163613 138.62592 -456.94431 0 52800 -456.94437 -456.94437 8.0225914 11.292902 5.0935547 7.6813176 -456.94437 0 52900 -456.94437 -456.94437 0.88238831 0.93255832 -0.34992523 2.0645318 -456.94437 0 53000 -456.94437 -456.94437 -0.9213727 -0.70025511 -1.1870788 -0.87678424 -456.94437 0 53100 -456.94437 -456.94437 -0.0085161172 -0.063019384 0.062924157 -0.025453125 -456.94437 0 53200 -456.94437 -456.94437 -0.12141187 -0.095029295 -0.17232413 -0.096882188 -456.94437 0 53300 -456.94437 -456.94437 -8.8259689e-05 0.00046144137 0.00016898434 -0.00089520478 -456.94437 0 53400 -456.94437 -456.94437 -9.3565379e-06 -0.00010092307 3.7234015e-05 3.5619442e-05 -456.94437 0 53431 -456.94437 -456.94437 -8.5058749e-06 -8.3592701e-06 -8.9042312e-06 -8.2541233e-06 -456.94437 0 Loop time of 7.33649 on 1 procs for 717 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 = -456.944308113 -456.944372906 -456.944372906 Force two-norm initial, final = 0.290555 3.34897e-08 Force max component initial, final = 0.258053 7.27797e-09 Final line search alpha, max atom move = 1 7.27797e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4555 | 6.4555 | 6.4555 | 0.0 | 87.99 Neigh | 0.094818 | 0.094818 | 0.094818 | 0.0 | 1.29 Comm | 0.17488 | 0.17488 | 0.17488 | 0.0 | 2.38 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0014548 | 0.0014548 | 0.0014548 | 0.0 | 0.02 Other | | 0.6096 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53431 -456.94473 -456.94473 -0.77455167 139.77143 -138.93163 -3.1634525 -456.94473 0 53500 -456.94474 -456.94474 0.41825431 0.2893996 0.41789854 0.54746478 -456.94474 0 53600 -456.94474 -456.94474 0.00070346452 0.001048813 0.0004144787 0.00064710186 -456.94474 0 53700 -456.94474 -456.94474 3.5752223e-06 3.7667829e-06 8.2011565e-06 -1.2422724e-06 -456.94474 0 53800 -456.94474 -456.94474 -2.8977427e-06 -2.2705512e-06 -3.2930771e-06 -3.1295997e-06 -456.94474 0 53834 -456.94474 -456.94474 -1.2893254e-07 -1.7912684e-08 -2.3282757e-07 -1.3605735e-07 -456.94474 0 Loop time of 3.97776 on 1 procs for 403 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 = -456.94473227 -456.944739528 -456.944739528 Force two-norm initial, final = 0.161147 2.38597e-10 Force max component initial, final = 0.114236 1.90303e-10 Final line search alpha, max atom move = 1 1.90303e-10 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4993 | 3.4993 | 3.4993 | 0.0 | 87.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15539 | 0.15539 | 0.15539 | 0.0 | 3.91 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.02 Other | | 0.3221 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 53834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53834 -456.9442 -456.9442 1.1767615 -139.39679 138.12752 4.7995517 -456.9442 0 53900 -456.9442 -456.9442 -0.14388162 -0.23778649 -0.054991695 -0.13886667 -456.9442 0 54000 -456.9442 -456.9442 0.0047006328 0.0025940924 0.0067635407 0.0047442652 -456.9442 0 54070 -456.9442 -456.9442 -0.00033654632 0.0010059371 -0.0012549959 -0.00076058019 -456.9442 0 Loop time of 2.38605 on 1 procs for 236 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 = -456.944195581 -456.944202882 -456.944202882 Force two-norm initial, final = 0.1605 2.11395e-06 Force max component initial, final = 0.11393 1.02566e-06 Final line search alpha, max atom move = 1 1.02566e-06 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9574 | 1.9574 | 1.9574 | 0.0 | 82.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094016 | 0.094016 | 0.094016 | 0.0 | 3.94 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.021067 | 0.021067 | 0.021067 | 0.0 | 0.88 Other | | 0.3135 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54070 -456.94274 -456.94274 -60.24422 -228.29439 109.3868 -61.825067 -456.94274 0 54100 -456.94276 -456.94276 -3.4001617 -0.69383933 -5.9530797 -3.553566 -456.94276 0 54200 -456.94277 -456.94277 -2.7302174 -3.8483481 -1.895389 -2.446915 -456.94277 0 54300 -456.94277 -456.94277 -1.3698402 -1.3575144 -1.065684 -1.6863222 -456.94277 0 54400 -456.94277 -456.94277 -0.30769166 -0.39402282 -0.21730931 -0.31174283 -456.94277 0 54500 -456.94277 -456.94277 0.011874778 0.057148522 0.055996341 -0.077520528 -456.94277 0 54600 -456.94277 -456.94277 0.0039173778 -0.00019202419 0.0072324602 0.0047116974 -456.94277 0 54700 -456.94277 -456.94277 -2.292603e-05 -9.4791381e-05 1.627567e-05 9.7376225e-06 -456.94277 0 54704 -456.94277 -456.94277 0.00010949902 8.2743565e-05 0.0001313284 0.00011442508 -456.94277 0 Loop time of 6.38045 on 1 procs for 634 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 = -456.942740018 -456.942767164 -456.942767164 Force two-norm initial, final = 0.213583 1.62937e-07 Force max component initial, final = 0.186587 1.07326e-07 Final line search alpha, max atom move = 1 1.07326e-07 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4841 | 5.4841 | 5.4841 | 0.0 | 85.95 Neigh | 0.02423 | 0.02423 | 0.02423 | 0.0 | 0.38 Comm | 0.21759 | 0.21759 | 0.21759 | 0.0 | 3.41 Output | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.01 Modify | 0.0013163 | 0.0013163 | 0.0013163 | 0.0 | 0.02 Other | | 0.6527 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54704 -456.94047 -456.94047 4.6051605 -144.94861 137.4351 21.328995 -456.94047 0 54800 -456.94048 -456.94048 -0.14852809 0.31899267 -0.65622185 -0.10835507 -456.94048 0 54900 -456.94048 -456.94048 0.031571717 0.0023128328 -0.12474154 0.21714386 -456.94048 0 55000 -456.94048 -456.94048 -0.077010596 -0.050679429 -0.10295122 -0.077401142 -456.94048 0 55096 -456.94048 -456.94048 -0.015945394 -0.020629411 -0.020288597 -0.0069181748 -456.94048 0 Loop time of 3.8896 on 1 procs for 392 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 = -456.940470566 -456.94047917 -456.94047917 Force two-norm initial, final = 0.16434 2.43564e-05 Force max component initial, final = 0.118464 1.68611e-05 Final line search alpha, max atom move = 1 1.68611e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4694 | 3.4694 | 3.4694 | 0.0 | 89.20 Neigh | 0.003329 | 0.003329 | 0.003329 | 0.0 | 0.09 Comm | 0.097885 | 0.097885 | 0.097885 | 0.0 | 2.52 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.00 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.02 Other | | 0.3181 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55096 -456.93725 -456.93725 6.5624446 -146.80352 136.91957 29.571287 -456.93725 0 55100 -456.93726 -456.93726 8.3056764 -3.9507076 36.520882 -7.6531452 -456.93726 0 55200 -456.93726 -456.93726 0.17021996 0.29937098 0.48526253 -0.27397365 -456.93726 0 55300 -456.93726 -456.93726 0.11710474 0.014186508 0.21443932 0.12268838 -456.93726 0 55307 -456.93726 -456.93726 -0.030672887 -0.017141116 -0.04613234 -0.028745205 -456.93726 0 Loop time of 2.11713 on 1 procs for 211 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 = -456.937254163 -456.937263835 -456.937263835 Force two-norm initial, final = 0.166092 8.83027e-05 Force max component initial, final = 0.11998 3.77011e-05 Final line search alpha, max atom move = 1 3.77011e-05 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8941 | 1.8941 | 1.8941 | 0.0 | 89.47 Neigh | 0.023664 | 0.023664 | 0.023664 | 0.0 | 1.12 Comm | 0.028188 | 0.028188 | 0.028188 | 0.0 | 1.33 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.02 Other | | 0.1706 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55307 -456.93316 -456.93316 8.4284735 -148.33259 136.24 37.378008 -456.93316 0 55400 -456.93317 -456.93317 0.7736314 0.82578233 0.82412856 0.67098331 -456.93317 0 55500 -456.93317 -456.93317 -0.00088049093 -0.082323172 -0.050630957 0.13031266 -456.93317 0 55600 -456.93317 -456.93317 0.014882483 0.025742033 0.021884627 -0.0029792109 -456.93317 0 55623 -456.93317 -456.93317 -0.041099061 -0.054980221 -0.032844562 -0.035472399 -456.93317 0 Loop time of 3.20254 on 1 procs for 316 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 = -456.933156456 -456.933167448 -456.933167448 Force two-norm initial, final = 0.167787 6.07471e-05 Force max component initial, final = 0.12123 4.49376e-05 Final line search alpha, max atom move = 1 4.49376e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7223 | 2.7223 | 2.7223 | 0.0 | 85.00 Neigh | 0.0033054 | 0.0033054 | 0.0033054 | 0.0 | 0.10 Comm | 0.11101 | 0.11101 | 0.11101 | 0.0 | 3.47 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.00 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.02 Other | | 0.3651 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55623 -456.92845 -456.92845 72.705772 -64.118119 163.42625 118.80918 -456.92845 0 55700 -456.92848 -456.92848 -0.18128358 -0.52561103 0.91868804 -0.93692774 -456.92848 0 55800 -456.92848 -456.92848 0.57414306 1.6569348 0.11919152 -0.053697101 -456.92848 0 55900 -456.92848 -456.92848 -0.1859525 -0.047809165 -0.4925396 -0.017508735 -456.92848 0 56000 -456.92848 -456.92848 -0.063716179 -0.079202877 -0.082813495 -0.029132164 -456.92848 0 56100 -456.92848 -456.92848 -0.0015283263 -0.0011051377 -0.0025575895 -0.00092225179 -456.92848 0 56121 -456.92848 -456.92848 3.7717543e-05 -9.657765e-06 9.2245125e-05 3.0565268e-05 -456.92848 0 Loop time of 5.08758 on 1 procs for 498 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 = -456.928448481 -456.928480414 -456.928480414 Force two-norm initial, final = 0.174644 1.96313e-07 Force max component initial, final = 0.133567 7.539e-08 Final line search alpha, max atom move = 1 7.539e-08 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0982 | 4.0982 | 4.0982 | 0.0 | 80.55 Neigh | 0.074425 | 0.074425 | 0.074425 | 0.0 | 1.46 Comm | 0.31623 | 0.31623 | 0.31623 | 0.0 | 6.22 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.02 Other | | 0.5975 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56121 -456.92299 -456.92299 11.15704 -150.96027 133.83958 50.59181 -456.92299 0 56200 -456.923 -456.923 -0.061792765 -0.10352093 -0.12969997 0.047842607 -456.923 0 56300 -456.923 -456.923 -0.0033320651 -0.0031095089 0.00051190522 -0.0073985916 -456.923 0 56400 -456.923 -456.923 -1.3952955e-05 5.3313775e-06 -3.3005894e-05 -1.4184348e-05 -456.923 0 56500 -456.923 -456.923 -3.4175991e-07 -9.1129311e-06 2.1933252e-06 5.8943262e-06 -456.923 0 56600 -456.923 -456.923 -2.6507665e-08 -4.7264527e-08 1.061325e-08 -4.287172e-08 -456.923 0 56610 -456.923 -456.923 -1.2640822e-08 -2.3587374e-08 -6.3443015e-09 -7.990792e-09 -456.923 0 Loop time of 4.88016 on 1 procs for 489 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 = -456.922985944 -456.922999862 -456.922999862 Force two-norm initial, final = 0.170642 2.61577e-11 Force max component initial, final = 0.123383 1.92798e-11 Final line search alpha, max atom move = 1 1.92798e-11 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1969 | 4.1969 | 4.1969 | 0.0 | 86.00 Neigh | 0.041698 | 0.041698 | 0.041698 | 0.0 | 0.85 Comm | 0.095428 | 0.095428 | 0.095428 | 0.0 | 1.96 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.02 Other | | 0.545 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56610 -456.91677 -456.91677 12.750487 -151.58713 132.73303 57.105567 -456.91677 0 56700 -456.91678 -456.91678 -0.19652678 -0.20476885 -0.23063165 -0.15417984 -456.91678 0 56800 -456.91678 -456.91678 0.0038736369 0.045421397 -0.023520942 -0.010279544 -456.91678 0 56900 -456.91678 -456.91678 5.7551273e-05 0.00032214722 -0.00020448587 5.4992468e-05 -456.91678 0 57000 -456.91678 -456.91678 -2.1188085e-05 -8.414833e-06 -3.4536022e-05 -2.0613399e-05 -456.91678 0 57100 -456.91678 -456.91678 9.5867925e-09 -1.0645642e-08 4.1805826e-08 -2.3998069e-09 -456.91678 0 57123 -456.91678 -456.91678 5.7519549e-09 -1.5721189e-10 8.6571406e-09 8.755936e-09 -456.91678 0 Loop time of 5.10937 on 1 procs for 513 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.916767003 -456.916782579 -456.916782579 Force two-norm initial, final = 0.171961 1.16587e-11 Force max component initial, final = 0.123896 7.1564e-12 Final line search alpha, max atom move = 1 7.1564e-12 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0842 | 4.0842 | 4.0842 | 0.0 | 79.94 Neigh | 0.041292 | 0.041292 | 0.041292 | 0.0 | 0.81 Comm | 0.22461 | 0.22461 | 0.22461 | 0.0 | 4.40 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.02 Other | | 0.758 | | | 14.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57123 -456.90986 -456.90986 14.243055 -151.91764 131.47907 63.167736 -456.90986 0 57200 -456.90988 -456.90988 -1.1657246 -0.40857743 0.9485252 -4.0371214 -456.90988 0 57300 -456.90988 -456.90988 0.10298922 -0.11700804 -0.10782131 0.533797 -456.90988 0 57400 -456.90988 -456.90988 0.023038607 -0.039417978 0.033340035 0.075193765 -456.90988 0 57500 -456.90988 -456.90988 -3.4031456e-05 -0.00075537742 -0.00068267338 0.0013359564 -456.90988 0 57600 -456.90988 -456.90988 7.4995128e-06 6.3896561e-06 7.0823058e-06 9.0265765e-06 -456.90988 0 57700 -456.90988 -456.90988 7.8928364e-08 3.8890737e-08 -7.2910531e-08 2.7080489e-07 -456.90988 0 57781 -456.90988 -456.90988 -9.2937042e-09 -2.2767634e-08 -2.1004804e-08 1.5891326e-08 -456.90988 0 Loop time of 6.60334 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 = -456.909861299 -456.909878569 -456.909878569 Force two-norm initial, final = 0.173087 2.95254e-11 Force max component initial, final = 0.124167 1.86101e-11 Final line search alpha, max atom move = 1 1.86101e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8382 | 5.8382 | 5.8382 | 0.0 | 88.41 Neigh | 0.028224 | 0.028224 | 0.028224 | 0.0 | 0.43 Comm | 0.21185 | 0.21185 | 0.21185 | 0.0 | 3.21 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.023253 | 0.023253 | 0.023253 | 0.0 | 0.35 Other | | 0.5016 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57781 -456.90232 -456.90232 15.633701 -151.95551 130.08149 68.775122 -456.90232 0 57800 -456.90234 -456.90234 0.022777433 2.0023755 -4.4582597 2.5242166 -456.90234 0 57900 -456.90234 -456.90234 -0.00055144534 -0.054098083 0.13557608 -0.083132334 -456.90234 0 58000 -456.90234 -456.90234 -0.0049274728 -0.022006879 -0.028355933 0.035580394 -456.90234 0 58100 -456.90234 -456.90234 0.00083565376 0.00030826784 0.0022941414 -9.5447972e-05 -456.90234 0 58200 -456.90234 -456.90234 1.4746261e-05 1.7333031e-05 1.2238013e-05 1.466774e-05 -456.90234 0 58300 -456.90234 -456.90234 -4.3074714e-08 -7.9233463e-08 -1.0003659e-08 -3.9987021e-08 -456.90234 0 58375 -456.90234 -456.90234 4.8426285e-09 1.0731499e-09 7.4573045e-09 5.9974312e-09 -456.90234 0 Loop time of 5.91177 on 1 procs for 594 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 = -456.902319252 -456.902338208 -456.902338208 Force two-norm initial, final = 0.173992 1.03052e-11 Force max component initial, final = 0.124199 6.09488e-12 Final line search alpha, max atom move = 1 6.09488e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0835 | 5.0835 | 5.0835 | 0.0 | 85.99 Neigh | 0.022829 | 0.022829 | 0.022829 | 0.0 | 0.39 Comm | 0.19082 | 0.19082 | 0.19082 | 0.0 | 3.23 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.037929 | 0.037929 | 0.037929 | 0.0 | 0.64 Other | | 0.5765 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58375 -456.89419 -456.89419 16.921839 -151.70523 128.54445 73.926303 -456.89419 0 58400 -456.89421 -456.89421 -1.5456613 -2.7543412 -0.72141264 -1.16123 -456.89421 0 58500 -456.89421 -456.89421 0.42164911 0.1088003 0.52401458 0.63213245 -456.89421 0 58600 -456.89421 -456.89421 0.06043326 0.071615217 0.018427784 0.09125678 -456.89421 0 58681 -456.89421 -456.89421 -0.0028659874 -0.00089037032 -0.012763235 0.0050556435 -456.89421 0 Loop time of 3.13489 on 1 procs for 306 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 = -456.894191431 -456.894212032 -456.894212032 Force two-norm initial, final = 0.174652 1.72029e-05 Force max component initial, final = 0.123996 1.04315e-05 Final line search alpha, max atom move = 1 1.04315e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5338 | 2.5338 | 2.5338 | 0.0 | 80.83 Neigh | 0.006779 | 0.006779 | 0.006779 | 0.0 | 0.22 Comm | 0.18955 | 0.18955 | 0.18955 | 0.0 | 6.05 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.02 Other | | 0.404 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58681 -456.88553 -456.88553 18.104418 -151.17291 126.85959 78.626572 -456.88553 0 58700 -456.88555 -456.88555 -20.966925 -22.354541 -15.836183 -24.710052 -456.88555 0 58800 -456.88555 -456.88555 1.4184356 2.3058667 0.61973249 1.3297077 -456.88555 0 58900 -456.88555 -456.88555 -0.034383437 0.2000661 0.49092214 -0.79413855 -456.88555 0 59000 -456.88555 -456.88555 -0.1313783 -0.12575086 -0.078259755 -0.19012427 -456.88555 0 59100 -456.88555 -456.88555 0.00052062126 0.00037079676 0.00054314511 0.00064792191 -456.88555 0 59133 -456.88555 -456.88555 2.0141669e-06 -3.0757899e-05 3.8760012e-05 -1.9596129e-06 -456.88555 0 Loop time of 4.5569 on 1 procs for 452 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 = -456.885528359 -456.885550529 -456.885550529 Force two-norm initial, final = 0.175047 6.81484e-08 Force max component initial, final = 0.123562 3.16794e-08 Final line search alpha, max atom move = 1 3.16794e-08 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9933 | 3.9933 | 3.9933 | 0.0 | 87.63 Neigh | 0.087414 | 0.087414 | 0.087414 | 0.0 | 1.92 Comm | 0.0822 | 0.0822 | 0.0822 | 0.0 | 1.80 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.0017827 | 0.0017827 | 0.0017827 | 0.0 | 0.04 Other | | 0.392 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59133 -456.87659 -456.87659 -44.750272 -258.10817 60.244922 63.61243 -456.87659 0 59200 -456.87661 -456.87661 0.88971168 0.55949922 0.82150743 1.2881284 -456.87661 0 59300 -456.87661 -456.87661 -0.18010877 -0.72210733 0.071966079 0.10981493 -456.87661 0 59400 -456.87661 -456.87661 0.024702577 -0.081165999 0.068600938 0.086672793 -456.87661 0 59500 -456.87661 -456.87661 -0.14433222 -0.15443657 -0.15680758 -0.12175251 -456.87661 0 59574 -456.87661 -456.87661 -5.021429e-05 -0.00011746433 0.00033356288 -0.00036674142 -456.87661 0 Loop time of 4.8336 on 1 procs for 441 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 = -456.876588853 -456.876610049 -456.876610049 Force two-norm initial, final = 0.22353 5.97334e-07 Force max component initial, final = 0.210968 2.99746e-07 Final line search alpha, max atom move = 1 2.99746e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3041 | 4.3041 | 4.3041 | 0.0 | 89.05 Neigh | 0.027464 | 0.027464 | 0.027464 | 0.0 | 0.57 Comm | 0.15888 | 0.15888 | 0.15888 | 0.0 | 3.29 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.02 Other | | 0.3421 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59574 -456.86726 -456.86726 19.29866 -150.59877 122.12517 86.36958 -456.86726 0 59600 -456.86728 -456.86728 -13.838913 0.62600669 -16.131344 -26.011401 -456.86728 0 59700 -456.86729 -456.86729 0.092862189 -0.68350357 -0.28311233 1.2452025 -456.86729 0 59800 -456.86729 -456.86729 0.00038260886 -0.00042088446 0.00032434666 0.0012443644 -456.86729 0 59900 -456.86729 -456.86729 1.4101842e-05 0.00012352791 -1.6130548e-05 -6.5091832e-05 -456.86729 0 59930 -456.86729 -456.86729 2.5032661e-05 2.7329707e-05 2.9166698e-05 1.860158e-05 -456.86729 0 Loop time of 3.63252 on 1 procs for 356 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 = -456.867261629 -456.867286473 -456.867286473 Force two-norm initial, final = 0.17517 3.6786e-08 Force max component initial, final = 0.123091 2.38383e-08 Final line search alpha, max atom move = 1 2.38383e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.131 | 3.131 | 3.131 | 0.0 | 86.19 Neigh | 0.068897 | 0.068897 | 0.068897 | 0.0 | 1.90 Comm | 0.052019 | 0.052019 | 0.052019 | 0.0 | 1.43 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.00 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.02 Other | | 0.3797 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59930 -456.85755 -456.85755 20.169012 -149.26237 120.05815 89.711261 -456.85755 0 60000 -456.85758 -456.85758 3.0332826 3.5953388 -2.2355439 7.7400528 -456.85758 0 60100 -456.85758 -456.85758 -0.020844074 -0.23544425 -0.77695281 0.94986483 -456.85758 0 60200 -456.85758 -456.85758 -0.090889884 -0.092996129 -0.14372928 -0.035944243 -456.85758 0 60300 -456.85758 -456.85758 -0.0008900885 0.00061876484 0.00079619693 -0.0040852273 -456.85758 0 60400 -456.85758 -456.85758 -2.6230137e-05 -2.4743212e-05 -2.2979167e-05 -3.0968031e-05 -456.85758 0 60500 -456.85758 -456.85758 5.3492445e-09 2.564769e-09 -2.0341267e-09 1.5517091e-08 -456.85758 0 60564 -456.85758 -456.85758 -2.6030405e-09 -3.2804037e-09 -1.4146705e-09 -3.1140472e-09 -456.85758 0 Loop time of 6.41082 on 1 procs for 634 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 = -456.857554146 -456.857580165 -456.857580165 Force two-norm initial, final = 0.174696 5.30659e-12 Force max component initial, final = 0.122 2.68144e-12 Final line search alpha, max atom move = 1 2.68144e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6302 | 5.6302 | 5.6302 | 0.0 | 87.82 Neigh | 0.053895 | 0.053895 | 0.053895 | 0.0 | 0.84 Comm | 0.17496 | 0.17496 | 0.17496 | 0.0 | 2.73 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0012538 | 0.0012538 | 0.0012538 | 0.0 | 0.02 Other | | 0.5503 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60564 -456.84763 -456.84763 20.532666 -254.64333 167.10914 149.13219 -456.84763 0 60600 -456.84769 -456.84769 0.78653286 19.807893 9.5058918 -26.954186 -456.84769 0 60700 -456.8477 -456.8477 3.6196533 6.2807376 4.6586025 -0.080380069 -456.8477 0 60800 -456.8477 -456.8477 -1.0193909 -0.8565171 -1.2763559 -0.92529979 -456.8477 0 60900 -456.8477 -456.8477 0.042199158 0.44946969 0.40791046 -0.73078268 -456.8477 0 61000 -456.8477 -456.8477 -0.08446659 -0.083971422 -0.016853451 -0.1525749 -456.8477 0 61100 -456.8477 -456.8477 -0.090240477 -0.0002243221 -0.10341555 -0.16708155 -456.8477 0 61200 -456.8477 -456.8477 -0.020983227 -0.019798007 -0.018759331 -0.024392342 -456.8477 0 61249 -456.8477 -456.8477 -0.0047808752 -0.015805284 -0.0077635702 0.0092262291 -456.8477 0 Loop time of 6.9565 on 1 procs for 685 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 = -456.847634395 -456.847699684 -456.847699684 Force two-norm initial, final = 0.278934 2.06576e-05 Force max component initial, final = 0.208135 1.29201e-05 Final line search alpha, max atom move = 1 1.29201e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3776 | 5.3776 | 5.3776 | 0.0 | 77.30 Neigh | 0.1151 | 0.1151 | 0.1151 | 0.0 | 1.65 Comm | 0.33618 | 0.33618 | 0.33618 | 0.0 | 4.83 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.017748 | 0.017748 | 0.017748 | 0.0 | 0.26 Other | | 1.11 | | | 15.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61249 -456.83764 -456.83764 20.639096 -146.86666 114.24562 94.538334 -456.83764 0 61300 -456.83767 -456.83767 -0.68642989 2.5560721 -0.85904779 -3.756314 -456.83767 0 61400 -456.83767 -456.83767 -0.66929944 -0.46509814 -0.43126284 -1.1115373 -456.83767 0 61455 -456.83767 -456.83767 0.054836152 0.041559561 -0.03810169 0.16105058 -456.83767 0 Loop time of 2.12499 on 1 procs for 206 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 = -456.837641787 -456.837669409 -456.837669409 Force two-norm initial, final = 0.172609 0.000140062 Force max component initial, final = 0.120044 0.000131636 Final line search alpha, max atom move = 1 0.000131636 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8154 | 1.8154 | 1.8154 | 0.0 | 85.43 Neigh | 0.044887 | 0.044887 | 0.044887 | 0.0 | 2.11 Comm | 0.052407 | 0.052407 | 0.052407 | 0.0 | 2.47 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.020868 | 0.020868 | 0.020868 | 0.0 | 0.98 Other | | 0.1913 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61455 -456.82751 -456.82751 -42.431098 -194.52946 47.252569 19.983594 -456.82751 0 61500 -456.82753 -456.82753 -0.17522049 -3.3632805 -0.13332354 2.9709426 -456.82753 0 61600 -456.82753 -456.82753 0.025762957 -2.0696437 0.11547443 2.0314581 -456.82753 0 61700 -456.82753 -456.82753 -1.6046539 -1.1383426 -1.7943399 -1.8812794 -456.82753 0 61800 -456.82753 -456.82753 0.059781232 -0.040822672 -0.23728702 0.45745339 -456.82753 0 61900 -456.82753 -456.82753 0.037735749 0.048357588 0.044520882 0.020328778 -456.82753 0 62000 -456.82753 -456.82753 0.0022280655 0.014354819 0.0014929952 -0.009163618 -456.82753 0 62100 -456.82753 -456.82753 -0.00017603856 -0.0001756893 -8.2901105e-05 -0.00026952526 -456.82753 0 62200 -456.82753 -456.82753 1.150965e-06 -8.3412019e-06 9.3224123e-06 2.4716847e-06 -456.82753 0 62211 -456.82753 -456.82753 2.3879447e-08 -8.1539706e-08 1.1414145e-07 3.9036601e-08 -456.82753 0 Loop time of 7.60746 on 1 procs for 756 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 = -456.82750993 -456.827534181 -456.827534181 Force two-norm initial, final = 0.166402 1.29786e-09 Force max component initial, final = 0.159004 3.83266e-10 Final line search alpha, max atom move = 1 3.83266e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5561 | 6.5561 | 6.5561 | 0.0 | 86.18 Neigh | 0.028155 | 0.028155 | 0.028155 | 0.0 | 0.37 Comm | 0.23435 | 0.23435 | 0.23435 | 0.0 | 3.08 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.00 Modify | 0.0015063 | 0.0015063 | 0.0015063 | 0.0 | 0.02 Other | | 0.7871 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62211 -456.81721 -456.81721 21.114739 -142.85861 108.75732 97.445515 -456.81721 0 62300 -456.81724 -456.81724 0.39380717 0.71289883 -0.88339093 1.3519136 -456.81724 0 62400 -456.81724 -456.81724 0.17032569 0.14056498 -0.35562382 0.72603592 -456.81724 0 62500 -456.81724 -456.81724 0.19231248 0.19045517 0.081709061 0.3047732 -456.81724 0 62546 -456.81724 -456.81724 -0.03013593 -0.019960881 0.0059903135 -0.076437222 -456.81724 0 Loop time of 3.42978 on 1 procs for 335 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 = -456.817208004 -456.817236516 -456.817236516 Force two-norm initial, final = 0.169174 7.13909e-05 Force max component initial, final = 0.116767 6.24758e-05 Final line search alpha, max atom move = 1 6.24758e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.928 | 2.928 | 2.928 | 0.0 | 85.37 Neigh | 0.065053 | 0.065053 | 0.065053 | 0.0 | 1.90 Comm | 0.076438 | 0.076438 | 0.076438 | 0.0 | 2.23 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.00 Modify | 0.021753 | 0.021753 | 0.021753 | 0.0 | 0.63 Other | | 0.3384 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62546 -456.80677 -456.80677 21.457362 -140.34252 106.1397 98.574909 -456.80677 0 62600 -456.80682 -456.80682 1.3101972 15.73399 -13.442565 1.6391667 -456.80682 0 62700 -456.80682 -456.80682 2.0347111 0.28142561 0.97746835 4.8452392 -456.80682 0 62800 -456.80682 -456.80682 -1.3162179 -1.2753334 -0.56401842 -2.109302 -456.80682 0 62900 -456.80682 -456.80682 -0.0015122954 -0.0023751541 -0.00053095248 -0.0016307797 -456.80682 0 63000 -456.80682 -456.80682 -2.3866434e-05 -2.5324269e-05 5.5289579e-05 -0.00010156461 -456.80682 0 63100 -456.80682 -456.80682 1.396984e-07 1.2574487e-07 1.4683854e-07 1.4651179e-07 -456.80682 0 63134 -456.80682 -456.80682 -2.8934108e-08 -2.7019813e-08 -2.6932282e-08 -3.2850229e-08 -456.80682 0 Loop time of 6.00536 on 1 procs for 588 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 = -456.806765503 -456.806823702 -456.806823702 Force two-norm initial, final = 0.167129 6.51303e-11 Force max component initial, final = 0.114712 2.68509e-11 Final line search alpha, max atom move = 1 2.68509e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5113 | 4.5113 | 4.5113 | 0.0 | 75.12 Neigh | 0.18285 | 0.18285 | 0.18285 | 0.0 | 3.04 Comm | 0.30754 | 0.30754 | 0.30754 | 0.0 | 5.12 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.042803 | 0.042803 | 0.042803 | 0.0 | 0.71 Other | | 0.9606 | | | 16.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63134 -456.79629 -456.79629 21.680231 -137.2856 103.12004 99.206257 -456.79629 0 63200 -456.79632 -456.79632 -2.9032046 -4.6539457 -10.204266 6.1485979 -456.79632 0 63300 -456.79632 -456.79632 -0.067679357 -0.071636022 -0.072974601 -0.058427448 -456.79632 0 63303 -456.79632 -456.79632 -0.03761128 0.042799734 -0.03156881 -0.12406477 -456.79632 0 Loop time of 1.71684 on 1 procs for 169 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 = -456.796288281 -456.796316975 -456.796316975 Force two-norm initial, final = 0.164422 0.00011516 Force max component initial, final = 0.112218 0.00010141 Final line search alpha, max atom move = 1 0.00010141 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5122 | 1.5122 | 1.5122 | 0.0 | 88.08 Neigh | 0.06546 | 0.06546 | 0.06546 | 0.0 | 3.81 Comm | 0.052089 | 0.052089 | 0.052089 | 0.0 | 3.03 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.020788 | 0.020788 | 0.020788 | 0.0 | 1.21 Other | | 0.06627 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63303 -456.78572 -456.78572 21.833917 -134.28365 100.2855 99.499906 -456.78572 0 63400 -456.78575 -456.78575 -1.8734468 0.80451976 0.40643525 -6.8312954 -456.78575 0 63500 -456.78575 -456.78575 0.71316247 0.9711078 0.66952762 0.49885197 -456.78575 0 63600 -456.78575 -456.78575 0.0087238158 -0.0034246069 -0.030135578 0.059731632 -456.78575 0 63653 -456.78575 -456.78575 0.06223551 0.010380843 0.03147173 0.14485396 -456.78575 0 Loop time of 3.54143 on 1 procs for 350 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 = -456.785723388 -456.785751891 -456.785751891 Force two-norm initial, final = 0.161702 0.000125431 Force max component initial, final = 0.109766 0.000118405 Final line search alpha, max atom move = 1 0.000118405 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1308 | 3.1308 | 3.1308 | 0.0 | 88.40 Neigh | 0.04388 | 0.04388 | 0.04388 | 0.0 | 1.24 Comm | 0.080164 | 0.080164 | 0.080164 | 0.0 | 2.26 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.017074 | 0.017074 | 0.017074 | 0.0 | 0.48 Other | | 0.2694 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63653 -456.77514 -456.77514 22.039799 -131.15825 97.464548 99.813096 -456.77514 0 63700 -456.77517 -456.77517 -0.31165589 -4.3346961 4.0433296 -0.64360119 -456.77517 0 63800 -456.77517 -456.77517 0.067507848 -1.2147092 0.68796657 0.72926622 -456.77517 0 63900 -456.77517 -456.77517 0.052957854 -0.10989933 0.44075527 -0.17198238 -456.77517 0 64000 -456.77517 -456.77517 0.02022608 -0.045533315 0.13696173 -0.030750177 -456.77517 0 64100 -456.77517 -456.77517 4.6996115e-05 0.00055894731 1.3792567e-06 -0.00041933822 -456.77517 0 64200 -456.77517 -456.77517 3.8435269e-08 -1.6960147e-07 8.387118e-08 2.010361e-07 -456.77517 0 64300 -456.77517 -456.77517 3.0965265e-08 4.1958322e-08 2.9976006e-08 2.0961466e-08 -456.77517 0 64322 -456.77517 -456.77517 1.3961329e-08 8.7664165e-09 8.5845423e-09 2.453303e-08 -456.77517 0 Loop time of 6.67656 on 1 procs for 669 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 = -456.775140852 -456.775169076 -456.775169076 Force two-norm initial, final = 0.158935 3.60799e-11 Force max component initial, final = 0.107213 2.00537e-11 Final line search alpha, max atom move = 1 2.00537e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5649 | 5.5649 | 5.5649 | 0.0 | 83.35 Neigh | 0.0064895 | 0.0064895 | 0.0064895 | 0.0 | 0.10 Comm | 0.26288 | 0.26288 | 0.26288 | 0.0 | 3.94 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0013423 | 0.0013423 | 0.0013423 | 0.0 | 0.02 Other | | 0.8407 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64322 -456.76471 -456.76471 53.199872 -43.675983 94.471772 108.80383 -456.76471 0 64400 -456.76474 -456.76474 0.073266249 0.90925264 -0.0797971 -0.6096568 -456.76474 0 64500 -456.76474 -456.76474 1.1671933 2.2698089 1.4410204 -0.20924944 -456.76474 0 64600 -456.76474 -456.76474 0.12373173 0.19872066 -0.00085195036 0.17332649 -456.76474 0 64656 -456.76474 -456.76474 -0.015476035 -0.021558838 -0.03074086 0.0058715935 -456.76474 0 Loop time of 3.46352 on 1 procs for 334 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 = -456.764705526 -456.76473578 -456.76473578 Force two-norm initial, final = 0.126728 3.81599e-05 Force max component initial, final = 0.0889405 2.51289e-05 Final line search alpha, max atom move = 1 2.51289e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9592 | 2.9592 | 2.9592 | 0.0 | 85.44 Neigh | 0.029637 | 0.029637 | 0.029637 | 0.0 | 0.86 Comm | 0.097811 | 0.097811 | 0.097811 | 0.0 | 2.82 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.00 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.02 Other | | 0.3761 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64656 -456.75447 -456.75447 -42.176622 -175.21524 26.944489 21.740883 -456.75447 0 64700 -456.75449 -456.75449 6.5145984 9.8363773 4.5725143 5.1349037 -456.75449 0 64800 -456.75449 -456.75449 -2.2086573 -2.7026153 -1.7979582 -2.1253985 -456.75449 0 64900 -456.75449 -456.75449 -2.0041874 -2.207043 -1.9741932 -1.8313259 -456.75449 0 65000 -456.75449 -456.75449 -0.62399405 -0.52162326 -0.33725444 -1.0131045 -456.75449 0 65100 -456.75449 -456.75449 0.0074623415 -0.025365133 0.0081260785 0.03962608 -456.75449 0 65200 -456.75449 -456.75449 2.1316082e-05 2.3528949e-05 2.2049282e-05 1.8370014e-05 -456.75449 0 65300 -456.75449 -456.75449 9.3654214e-07 1.1287555e-06 1.0807775e-06 6.0009339e-07 -456.75449 0 65400 -456.75449 -456.75449 -3.0480956e-09 9.2281311e-09 5.5292572e-09 -2.3901675e-08 -456.75449 0 65402 -456.75449 -456.75449 -6.5857467e-09 -8.879045e-09 -7.6318016e-09 -3.2463934e-09 -456.75449 0 Loop time of 7.38406 on 1 procs for 746 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 = -456.754467471 -456.754490541 -456.754490541 Force two-norm initial, final = 0.148265 1.21741e-11 Force max component initial, final = 0.143232 7.25854e-12 Final line search alpha, max atom move = 1 7.25854e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8453 | 5.8453 | 5.8453 | 0.0 | 79.16 Neigh | 0.064846 | 0.064846 | 0.064846 | 0.0 | 0.88 Comm | 0.37041 | 0.37041 | 0.37041 | 0.0 | 5.02 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.0014911 | 0.0014911 | 0.0014911 | 0.0 | 0.02 Other | | 1.102 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65402 -456.74437 -456.74437 20.724154 -122.2869 87.72514 96.734224 -456.74437 0 65500 -456.7444 -456.7444 -0.02040183 0.011787111 -0.037315842 -0.035676758 -456.7444 0 65600 -456.7444 -456.7444 -0.032718758 -0.029387099 -0.032952417 -0.035816758 -456.7444 0 65700 -456.7444 -456.7444 -7.1136622e-05 -0.0001144278 -2.3401521e-05 -7.5580548e-05 -456.7444 0 65704 -456.7444 -456.7444 3.273829e-06 7.2598937e-05 3.5685556e-05 -9.8463006e-05 -456.7444 0 Loop time of 3.11151 on 1 procs for 302 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 = -456.744374038 -456.744400116 -456.744400116 Force two-norm initial, final = 0.148685 1.14409e-07 Force max component initial, final = 0.0999628 8.04869e-08 Final line search alpha, max atom move = 1 8.04869e-08 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6821 | 2.6821 | 2.6821 | 0.0 | 86.20 Neigh | 0.043236 | 0.043236 | 0.043236 | 0.0 | 1.39 Comm | 0.09926 | 0.09926 | 0.09926 | 0.0 | 3.19 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.02 Other | | 0.2862 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65704 -456.73446 -456.73446 51.970643 -33.585808 84.551882 104.94586 -456.73446 0 65800 -456.73449 -456.73449 0.20183011 -1.5332512 0.50059777 1.6381438 -456.73449 0 65900 -456.73449 -456.73449 0.03658938 -0.065610508 0.014784454 0.16059419 -456.73449 0 65990 -456.73449 -456.73449 0.00018517515 -0.00036217792 0.00088270322 3.5000147e-05 -456.73449 0 Loop time of 2.89589 on 1 procs for 286 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 = -456.734463787 -456.734491795 -456.734491795 Force two-norm initial, final = 0.117247 2.5035e-06 Force max component initial, final = 0.0857885 7.21575e-07 Final line search alpha, max atom move = 1 7.21575e-07 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4558 | 2.4558 | 2.4558 | 0.0 | 84.80 Neigh | 0.067755 | 0.067755 | 0.067755 | 0.0 | 2.34 Comm | 0.078156 | 0.078156 | 0.078156 | 0.0 | 2.70 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.021656 | 0.021656 | 0.021656 | 0.0 | 0.75 Other | | 0.2725 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65990 -456.72483 -456.72483 19.707883 -115.70339 81.282181 93.544863 -456.72483 0 66000 -456.72485 -456.72485 0.69094119 -7.9810561 8.4962133 1.5576663 -456.72485 0 66100 -456.72485 -456.72485 0.34144701 1.7602405 -2.0189368 1.2830374 -456.72485 0 66200 -456.72485 -456.72485 0.16144956 0.32631673 -0.2378347 0.39586666 -456.72485 0 66300 -456.72485 -456.72485 -0.13454731 -0.053504096 -0.24388057 -0.10625728 -456.72485 0 66378 -456.72485 -456.72485 0.00030313657 -0.012593976 0.007528544 0.0059748414 -456.72485 0 Loop time of 3.86925 on 1 procs for 388 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 = -456.724830495 -456.724854527 -456.724854527 Force two-norm initial, final = 0.140985 1.45008e-05 Force max component initial, final = 0.094585 1.02959e-05 Final line search alpha, max atom move = 1 1.02959e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4236 | 3.4236 | 3.4236 | 0.0 | 88.48 Neigh | 0.048979 | 0.048979 | 0.048979 | 0.0 | 1.27 Comm | 0.098367 | 0.098367 | 0.098367 | 0.0 | 2.54 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.02 Other | | 0.2974 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66378 -456.71538 -456.71538 19.376187 -111.4888 78.001511 91.615852 -456.71538 0 66400 -456.71541 -456.71541 -18.044628 -25.449541 -6.7021824 -21.982162 -456.71541 0 66500 -456.71541 -456.71541 -0.29708453 1.2536034 -1.8326072 -0.31224979 -456.71541 0 66600 -456.71541 -456.71541 -0.20071424 -0.24700176 -0.88022439 0.52508343 -456.71541 0 66700 -456.71541 -456.71541 -0.097220024 -0.33391371 -0.15032881 0.19258244 -456.71541 0 66800 -456.71541 -456.71541 0.0016869569 0.0021147816 0.001745513 0.0012005762 -456.71541 0 66900 -456.71541 -456.71541 7.2379166e-08 -4.8289758e-06 4.1614862e-06 8.8462711e-07 -456.71541 0 67000 -456.71541 -456.71541 -2.4167102e-08 -1.6495975e-08 1.5287843e-07 -2.0888376e-07 -456.71541 0 67003 -456.71541 -456.71541 -2.6910463e-08 -6.1183927e-08 6.504003e-08 -8.4587492e-08 -456.71541 0 Loop time of 6.29617 on 1 procs for 625 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 = -456.715384712 -456.715407571 -456.715407571 Force two-norm initial, final = 0.136454 1.04387e-10 Force max component initial, final = 0.0911407 6.91483e-11 Final line search alpha, max atom move = 1 6.91483e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4897 | 5.4897 | 5.4897 | 0.0 | 87.19 Neigh | 0.022884 | 0.022884 | 0.022884 | 0.0 | 0.36 Comm | 0.28369 | 0.28369 | 0.28369 | 0.0 | 4.51 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.023019 | 0.023019 | 0.023019 | 0.0 | 0.37 Other | | 0.4767 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67003 -456.70616 -456.70616 18.978936 -107.10878 74.654429 89.391155 -456.70616 0 67100 -456.70618 -456.70618 -0.86550161 -1.9155828 -1.6975769 1.0166548 -456.70618 0 67200 -456.70618 -456.70618 -0.32498718 0.40491095 -0.1018788 -1.2779937 -456.70618 0 67300 -456.70618 -456.70618 0.18973348 0.71212586 0.25719523 -0.40012065 -456.70618 0 67400 -456.70618 -456.70618 -0.19309644 -0.5072986 -0.19908871 0.127098 -456.70618 0 67500 -456.70618 -456.70618 0.0052108673 -0.0013607322 0.020175902 -0.0031825679 -456.70618 0 67537 -456.70618 -456.70618 -1.9509889e-05 0.00043832852 -0.00034633968 -0.0001505185 -456.70618 0 Loop time of 5.38317 on 1 procs for 534 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 = -456.706159661 -456.70618126 -456.70618126 Force two-norm initial, final = 0.131669 5.47588e-07 Force max component initial, final = 0.0875611 3.5835e-07 Final line search alpha, max atom move = 1 3.5835e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6171 | 4.6171 | 4.6171 | 0.0 | 85.77 Neigh | 0.11257 | 0.11257 | 0.11257 | 0.0 | 2.09 Comm | 0.17253 | 0.17253 | 0.17253 | 0.0 | 3.20 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.021365 | 0.021365 | 0.021365 | 0.0 | 0.40 Other | | 0.4594 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67537 -456.69718 -456.69718 18.519973 -102.60823 71.265948 86.902204 -456.69718 0 67600 -456.6972 -456.6972 0.090907918 -1.3689172 2.6203162 -0.9786752 -456.6972 0 67700 -456.6972 -456.6972 1.1453271 -0.46903656 1.7673552 2.1376626 -456.6972 0 67800 -456.6972 -456.6972 0.8356359 -0.31874921 0.93522858 1.8904283 -456.6972 0 67900 -456.6972 -456.6972 0.21293927 0.030196858 -1.2012131 1.809834 -456.6972 0 68000 -456.6972 -456.6972 -0.012447756 -0.020975103 0.0045072587 -0.020875425 -456.6972 0 68100 -456.6972 -456.6972 -2.3830314e-06 -3.4479543e-06 -3.2413213e-06 -4.5981877e-07 -456.6972 0 68200 -456.6972 -456.6972 -5.4538507e-08 -2.510881e-07 -7.6318585e-07 8.5065843e-07 -456.6972 0 68292 -456.6972 -456.6972 6.9063388e-10 1.6385129e-09 1.0003774e-09 -5.6698869e-10 -456.6972 0 Loop time of 7.51932 on 1 procs for 755 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 = -456.697184123 -456.697204387 -456.697204387 Force two-norm initial, final = 0.126677 3.75601e-12 Force max component initial, final = 0.0838828 1.33956e-12 Final line search alpha, max atom move = 1 1.33956e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6467 | 6.6467 | 6.6467 | 0.0 | 88.40 Neigh | 0.043003 | 0.043003 | 0.043003 | 0.0 | 0.57 Comm | 0.29382 | 0.29382 | 0.29382 | 0.0 | 3.91 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.01785 | 0.01785 | 0.01785 | 0.0 | 0.24 Other | | 0.5177 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68292 -456.68849 -456.68849 18.002209 -97.983749 67.833123 84.157251 -456.68849 0 68300 -456.6885 -456.6885 16.022164 40.545325 11.471959 -3.9507931 -456.6885 0 68400 -456.6885 -456.6885 -0.088944364 -0.025152769 -0.45835849 0.21667816 -456.6885 0 68500 -456.6885 -456.6885 -0.036736865 0.062240399 -0.09922794 -0.073223053 -456.6885 0 68600 -456.6885 -456.6885 -0.0049410829 0.0080114308 -0.002402625 -0.020432055 -456.6885 0 Loop time of 3.13251 on 1 procs for 308 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 = -456.688485339 -456.68850421 -456.68850421 Force two-norm initial, final = 0.121478 1.83244e-05 Force max component initial, final = 0.0801032 1.67033e-05 Final line search alpha, max atom move = 1 1.67033e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7143 | 2.7143 | 2.7143 | 0.0 | 86.65 Neigh | 0.030983 | 0.030983 | 0.030983 | 0.0 | 0.99 Comm | 0.11538 | 0.11538 | 0.11538 | 0.0 | 3.68 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.021049 | 0.021049 | 0.021049 | 0.0 | 0.67 Other | | 0.2507 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68600 -456.68009 -456.68009 17.423811 -93.233692 64.355911 81.149213 -456.68009 0 68700 -456.68011 -456.68011 0.099234084 0.12576645 -1.1246774 1.2966132 -456.68011 0 68800 -456.68011 -456.68011 -0.00068015405 0.14327505 -0.051008229 -0.09430728 -456.68011 0 68900 -456.68011 -456.68011 0.0014103446 0.002210311 0.0033043441 -0.0012836213 -456.68011 0 69000 -456.68011 -456.68011 -1.6998019e-06 -2.9510795e-06 -2.5402082e-06 3.9188218e-07 -456.68011 0 69100 -456.68011 -456.68011 1.802679e-08 1.8554911e-08 2.1213279e-08 1.4312179e-08 -456.68011 0 69193 -456.68011 -456.68011 2.7120526e-08 2.2332961e-08 1.5581838e-08 4.344678e-08 -456.68011 0 Loop time of 5.96282 on 1 procs for 593 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 = -456.680089019 -456.680106454 -456.680106454 Force two-norm initial, final = 0.116066 4.23915e-11 Force max component initial, final = 0.0762207 3.55183e-11 Final line search alpha, max atom move = 1 3.55183e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3618 | 5.3618 | 5.3618 | 0.0 | 89.92 Neigh | 0.028657 | 0.028657 | 0.028657 | 0.0 | 0.48 Comm | 0.085105 | 0.085105 | 0.085105 | 0.0 | 1.43 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.021619 | 0.021619 | 0.021619 | 0.0 | 0.36 Other | | 0.4655 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69193 -456.67206 -456.67206 48.297378 -79.281148 60.845133 163.32815 -456.67206 0 69200 -456.67208 -456.67208 -6.5447025 -2.2067752 -30.072736 12.645404 -456.67208 0 69300 -456.67211 -456.67211 0.33089547 -3.3383909 4.037353 0.29372435 -456.67211 0 69400 -456.67212 -456.67212 0.84351761 -0.46168704 0.32939889 2.662841 -456.67212 0 69500 -456.67212 -456.67212 -1.165007 -1.6681819 -0.94903391 -0.87780509 -456.67212 0 69600 -456.67212 -456.67212 0.096870669 0.097326354 0.1008327 0.092452952 -456.67212 0 69700 -456.67212 -456.67212 0.00020109758 0.00042902267 -0.00012776421 0.00030203427 -456.67212 0 69800 -456.67212 -456.67212 2.2731617e-07 4.3662914e-07 4.1398785e-08 2.0392058e-07 -456.67212 0 69900 -456.67212 -456.67212 -1.2980596e-09 -1.1152573e-07 1.0863822e-07 -1.0066632e-09 -456.67212 0 69911 -456.67212 -456.67212 1.5671792e-08 1.2994305e-08 -2.2499034e-08 5.6520105e-08 -456.67212 0 Loop time of 7.38457 on 1 procs for 718 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 = -456.672055505 -456.672117781 -456.672117781 Force two-norm initial, final = 0.158383 5.25277e-11 Force max component initial, final = 0.133526 4.6206e-11 Final line search alpha, max atom move = 1 4.6206e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8901 | 5.8901 | 5.8901 | 0.0 | 79.76 Neigh | 0.22164 | 0.22164 | 0.22164 | 0.0 | 3.00 Comm | 0.34494 | 0.34494 | 0.34494 | 0.0 | 4.67 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.022403 | 0.022403 | 0.022403 | 0.0 | 0.30 Other | | 0.9052 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69911 -456.66451 -456.66451 15.732499 -83.104723 57.14625 73.155971 -456.66451 0 70000 -456.66452 -456.66452 0.45491986 0.88732425 -1.4927057 1.970141 -456.66452 0 70100 -456.66452 -456.66452 -1.2820115 -0.46654908 -0.47462223 -2.9048633 -456.66452 0 70200 -456.66452 -456.66452 -0.14016282 -0.66038893 -0.14393519 0.38383567 -456.66452 0 70300 -456.66452 -456.66452 -0.014815178 -0.20447421 -0.14089535 0.30092402 -456.66452 0 70400 -456.66452 -456.66452 0.00037789169 0.00036838323 0.00015728987 0.00060800197 -456.66452 0 70493 -456.66452 -456.66452 -2.0962046e-06 -6.9213514e-06 -4.3145467e-06 4.9472843e-06 -456.66452 0 Loop time of 5.82077 on 1 procs for 582 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 = -456.664508996 -456.664523299 -456.664523299 Force two-norm initial, final = 0.103849 7.92994e-09 Force max component initial, final = 0.0679438 5.6589e-09 Final line search alpha, max atom move = 1 5.6589e-09 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0284 | 5.0284 | 5.0284 | 0.0 | 86.39 Neigh | 0.0048149 | 0.0048149 | 0.0048149 | 0.0 | 0.08 Comm | 0.18432 | 0.18432 | 0.18432 | 0.0 | 3.17 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.0011716 | 0.0011716 | 0.0011716 | 0.0 | 0.02 Other | | 0.6019 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70493 -456.65728 -456.65728 15.013617 -78.073313 53.577303 69.536862 -456.65728 0 70500 -456.65729 -456.65729 15.885908 27.602057 4.4965809 15.559086 -456.65729 0 70600 -456.6573 -456.6573 -1.2695437 -0.0082269453 -1.3747751 -2.4256292 -456.6573 0 70700 -456.6573 -456.6573 0.18823583 0.56889844 0.98004367 -0.98423463 -456.6573 0 70800 -456.6573 -456.6573 0.047082386 -0.24618568 0.077516609 0.30991623 -456.6573 0 70900 -456.6573 -456.6573 -0.0029838004 0.00095292559 -0.0010266133 -0.0088777134 -456.6573 0 71000 -456.6573 -456.6573 -5.125322e-05 -0.00028878112 -0.00020701496 0.00034203641 -456.6573 0 71100 -456.6573 -456.6573 -4.8982182e-07 1.5581119e-06 -1.218696e-06 -1.8088813e-06 -456.6573 0 71200 -456.6573 -456.6573 3.1972024e-08 5.8205339e-08 8.7781796e-09 2.8932552e-08 -456.6573 0 71300 -456.6573 -456.6573 3.4042799e-08 6.816482e-08 3.2148536e-08 1.8150398e-09 -456.6573 0 71400 -456.6573 -456.6573 3.0314807e-09 -4.0660578e-09 1.084267e-08 2.3178298e-09 -456.6573 0 71443 -456.6573 -456.6573 1.5477587e-09 2.3846189e-09 3.084735e-10 1.9501839e-09 -456.6573 0 Loop time of 9.49313 on 1 procs for 950 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 = -456.657284951 -456.657297806 -456.657297806 Force two-norm initial, final = 0.0979426 3.73869e-12 Force max component initial, final = 0.0638309 1.94968e-12 Final line search alpha, max atom move = 1 1.94968e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5213 | 8.5213 | 8.5213 | 0.0 | 89.76 Neigh | 0.026929 | 0.026929 | 0.026929 | 0.0 | 0.28 Comm | 0.29048 | 0.29048 | 0.29048 | 0.0 | 3.06 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.00 Modify | 0.0019202 | 0.0019202 | 0.0019202 | 0.0 | 0.02 Other | | 0.6521 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71443 -456.65045 -456.65045 14.251767 -72.95402 49.978807 65.730515 -456.65045 0 71500 -456.65046 -456.65046 -0.041781523 0.0698176 -0.12441887 -0.070743301 -456.65046 0 71600 -456.65046 -456.65046 -0.026908015 0.0083362511 -0.044817999 -0.044242297 -456.65046 0 71690 -456.65046 -456.65046 -0.002664138 0.021448987 -0.00095038551 -0.028491016 -456.65046 0 Loop time of 2.54624 on 1 procs for 247 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 = -456.650449566 -456.650460995 -456.650460995 Force two-norm initial, final = 0.0918828 2.928e-05 Force max component initial, final = 0.059646 2.32936e-05 Final line search alpha, max atom move = 1 2.32936e-05 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2957 | 2.2957 | 2.2957 | 0.0 | 90.16 Neigh | 0.022537 | 0.022537 | 0.022537 | 0.0 | 0.89 Comm | 0.014176 | 0.014176 | 0.014176 | 0.0 | 0.56 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.02 Other | | 0.2132 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71690 -456.64402 -456.64402 13.447404 -67.732349 46.352518 61.722042 -456.64402 0 71700 -456.64403 -456.64403 -3.6448241 -4.8681004 -3.8201587 -2.2462132 -456.64403 0 71800 -456.64403 -456.64403 -0.44325911 -0.52083644 -0.07272973 -0.73621117 -456.64403 0 71900 -456.64403 -456.64403 -0.20293702 -0.15526261 -0.33228972 -0.12125872 -456.64403 0 72000 -456.64403 -456.64403 -0.016355524 -0.062334729 -0.0059075653 0.019175722 -456.64403 0 72100 -456.64403 -456.64403 -6.2364426e-06 -1.0501886e-05 -4.3699327e-07 -7.7704488e-06 -456.64403 0 72200 -456.64403 -456.64403 2.0229797e-08 7.6420656e-11 1.2701144e-07 -6.6398473e-08 -456.64403 0 72239 -456.64403 -456.64403 -2.6993658e-08 -4.8748562e-09 -5.9712981e-08 -1.6393137e-08 -456.64403 0 Loop time of 5.49436 on 1 procs for 549 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 = -456.644021054 -456.644031094 -456.644031094 Force two-norm initial, final = 0.0856559 5.21306e-11 Force max component initial, final = 0.0553773 4.88204e-11 Final line search alpha, max atom move = 1 4.88204e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4821 | 4.4821 | 4.4821 | 0.0 | 81.58 Neigh | 0.050492 | 0.050492 | 0.050492 | 0.0 | 0.92 Comm | 0.26748 | 0.26748 | 0.26748 | 0.0 | 4.87 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.02 Other | | 0.6929 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72239 -456.63802 -456.63802 12.611631 -62.479425 42.703883 57.610437 -456.63802 0 72300 -456.63802 -456.63802 0.32948494 -0.16307336 0.69996312 0.45156507 -456.63802 0 72400 -456.63802 -456.63802 0.0017155715 -0.0014095165 0.01683445 -0.010278219 -456.63802 0 72453 -456.63802 -456.63802 -0.0101088 -0.026486309 -0.0041642811 0.00032419114 -456.63802 0 Loop time of 2.16598 on 1 procs for 214 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 = -456.638016186 -456.638024885 -456.638024885 Force two-norm initial, final = 0.0793494 2.19996e-05 Force max component initial, final = 0.051083 2.16558e-05 Final line search alpha, max atom move = 1 2.16558e-05 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6753 | 1.6753 | 1.6753 | 0.0 | 77.35 Neigh | 0.044188 | 0.044188 | 0.044188 | 0.0 | 2.04 Comm | 0.1311 | 0.1311 | 0.1311 | 0.0 | 6.05 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.020865 | 0.020865 | 0.020865 | 0.0 | 0.96 Other | | 0.2945 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72453 -456.63245 -456.63245 11.729442 -57.164057 39.028385 53.323997 -456.63245 0 72500 -456.63246 -456.63246 2.0094669 3.2233167 2.2326231 0.57246083 -456.63246 0 72600 -456.63246 -456.63246 -0.29542684 -2.4620454 1.1830261 0.39273888 -456.63246 0 72700 -456.63246 -456.63246 0.071174812 0.036071734 0.025285763 0.15216694 -456.63246 0 72800 -456.63246 -456.63246 0.029987834 0.062302341 -0.015647059 0.043308221 -456.63246 0 72900 -456.63246 -456.63246 0.0012649938 -0.00065038801 0.00041531407 0.0040300555 -456.63246 0 73000 -456.63246 -456.63246 9.874279e-06 1.6422572e-05 2.654035e-06 1.054623e-05 -456.63246 0 73100 -456.63246 -456.63246 9.9353155e-09 4.5483619e-09 1.491657e-08 1.0341014e-08 -456.63246 0 73143 -456.63246 -456.63246 6.1335652e-10 2.7320809e-09 4.4360452e-09 -5.3280565e-09 -456.63246 0 Loop time of 6.98422 on 1 procs for 690 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 = -456.6324503 -456.632457722 -456.632457722 Force two-norm initial, final = 0.0729107 9.45656e-12 Force max component initial, final = 0.0467375 4.3562e-12 Final line search alpha, max atom move = 1 4.3562e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.908 | 5.908 | 5.908 | 0.0 | 84.59 Neigh | 0.004986 | 0.004986 | 0.004986 | 0.0 | 0.07 Comm | 0.31618 | 0.31618 | 0.31618 | 0.0 | 4.53 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.017725 | 0.017725 | 0.017725 | 0.0 | 0.25 Other | | 0.7371 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73143 -456.62737 -456.62737 -52.499739 -61.916425 28.210662 -123.79345 -456.62737 0 73200 -456.62741 -456.62741 -3.9202365 -3.449762 -2.1485281 -6.1624195 -456.62741 0 73300 -456.62742 -456.62742 -2.2654209 -4.5341692 2.8677492 -5.1298428 -456.62742 0 73400 -456.62742 -456.62742 -0.67787748 0.28143969 -1.0661179 -1.2489542 -456.62742 0 73500 -456.62742 -456.62742 -1.5088483 -2.4406906 -1.2121504 -0.87370395 -456.62742 0 73600 -456.62742 -456.62742 -0.013203164 -0.011538279 -0.012905996 -0.015165217 -456.62742 0 73700 -456.62742 -456.62742 -0.00027137504 -0.00029124573 -0.00028444389 -0.0002384355 -456.62742 0 73800 -456.62742 -456.62742 -2.8523363e-08 -5.3765167e-07 4.3231352e-07 1.9768058e-08 -456.62742 0 73900 -456.62742 -456.62742 -4.8397047e-08 -1.0776506e-07 -2.3090133e-08 -1.4335953e-08 -456.62742 0 73983 -456.62742 -456.62742 -1.1930235e-08 -1.5611631e-08 7.3410639e-09 -2.7520137e-08 -456.62742 0 Loop time of 8.47566 on 1 procs for 840 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 = -456.627370746 -456.627420766 -456.627420766 Force two-norm initial, final = 0.117709 3.11248e-11 Force max component initial, final = 0.101215 2.25008e-11 Final line search alpha, max atom move = 1 2.25008e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2891 | 7.2891 | 7.2891 | 0.0 | 86.00 Neigh | 0.13886 | 0.13886 | 0.13886 | 0.0 | 1.64 Comm | 0.20181 | 0.20181 | 0.20181 | 0.0 | 2.38 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0017447 | 0.0017447 | 0.0017447 | 0.0 | 0.02 Other | | 0.8438 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 Neighbor list builds = 21 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73983 -456.62284 -456.62284 9.6579218 -46.230505 31.669945 43.534326 -456.62284 0 74000 -456.62284 -456.62284 2.8939977 -3.0865605 -6.0598569 17.82841 -456.62284 0 74100 -456.62284 -456.62284 -0.31533561 -0.22941911 -0.4970492 -0.21953852 -456.62284 0 74200 -456.62284 -456.62284 -0.080760223 -0.097393377 -0.072042363 -0.07284493 -456.62284 0 74232 -456.62284 -456.62284 -0.0067417621 0.013854833 0.0023745058 -0.036454625 -456.62284 0 Loop time of 2.54797 on 1 procs for 249 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.622836784 -456.62284184 -456.62284184 Force two-norm initial, final = 0.059257 4.19665e-05 Force max component initial, final = 0.0377973 2.98046e-05 Final line search alpha, max atom move = 1 2.98046e-05 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2135 | 2.2135 | 2.2135 | 0.0 | 86.87 Neigh | 0.004916 | 0.004916 | 0.004916 | 0.0 | 0.19 Comm | 0.054329 | 0.054329 | 0.054329 | 0.0 | 2.13 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.02 Other | | 0.2746 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74232 -456.61884 -456.61884 71.57843 24.323261 27.939425 162.47261 -456.61884 0 74300 -456.61887 -456.61887 6.5923657 2.6885957 11.861546 5.2269553 -456.61887 0 74400 -456.61887 -456.61887 -0.88295922 -0.75530895 -1.2764681 -0.61710057 -456.61887 0 74500 -456.61887 -456.61887 -0.049467062 -0.11026092 -0.010643458 -0.027496808 -456.61887 0 74600 -456.61887 -456.61887 0.00010243706 -0.00012323494 0.00027704011 0.000153506 -456.61887 0 74700 -456.61887 -456.61887 8.3725013e-08 8.1374778e-07 -1.009947e-06 4.4737427e-07 -456.61887 0 74711 -456.61887 -456.61887 -2.2089357e-07 2.2392397e-06 -5.0820812e-06 2.1801608e-06 -456.61887 0 Loop time of 4.8465 on 1 procs for 479 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 = -456.618839308 -456.618871473 -456.618871473 Force two-norm initial, final = 0.137503 4.92708e-09 Force max component initial, final = 0.132836 4.15525e-09 Final line search alpha, max atom move = 1 4.15525e-09 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3018 | 4.3018 | 4.3018 | 0.0 | 88.76 Neigh | 0.11178 | 0.11178 | 0.11178 | 0.0 | 2.31 Comm | 0.10381 | 0.10381 | 0.10381 | 0.0 | 2.14 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.01 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.02 Other | | 0.3277 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74711 -456.61549 -456.61549 38.558507 -26.583165 24.128353 118.13033 -456.61549 0 74800 -456.61551 -456.61551 -6.2084401 -7.6716037 -5.5624006 -5.391316 -456.61551 0 74900 -456.61551 -456.61551 4.9055384 4.2387194 3.8929497 6.5849462 -456.61551 0 75000 -456.61551 -456.61551 -0.72490394 -0.69691236 -0.68497449 -0.79282497 -456.61551 0 75100 -456.61551 -456.61551 0.05324264 0.0027058957 -0.013142021 0.17016404 -456.61551 0 75200 -456.61551 -456.61551 -0.050335829 -0.076764086 0.010604494 -0.084847896 -456.61551 0 75281 -456.61551 -456.61551 -0.00071097437 -0.0045380804 0.00085328578 0.0015518715 -456.61551 0 Loop time of 5.73384 on 1 procs for 570 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 = -456.615491264 -456.615514202 -456.615514202 Force two-norm initial, final = 0.102457 4.12275e-06 Force max component initial, final = 0.096586 3.71056e-06 Final line search alpha, max atom move = 1 3.71056e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7288 | 4.7288 | 4.7288 | 0.0 | 82.47 Neigh | 0.059612 | 0.059612 | 0.059612 | 0.0 | 1.04 Comm | 0.24753 | 0.24753 | 0.24753 | 0.0 | 4.32 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.021606 | 0.021606 | 0.021606 | 0.0 | 0.38 Other | | 0.6761 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75281 -456.61264 -456.61264 5.9156996 -29.953054 20.344598 27.355555 -456.61264 0 75300 -456.61264 -456.61264 0.17307953 -1.7985727 1.8851864 0.43262498 -456.61264 0 75400 -456.61264 -456.61264 0.30436355 0.51784347 0.34590921 0.049337967 -456.61264 0 75500 -456.61264 -456.61264 -0.26843498 -0.53888441 -0.30315171 0.036731173 -456.61264 0 75600 -456.61264 -456.61264 0.085501195 0.22012762 0.10333633 -0.066960362 -456.61264 0 75700 -456.61264 -456.61264 0.01353599 0.01420028 0.012587652 0.013820038 -456.61264 0 75704 -456.61264 -456.61264 -0.021191478 -0.023397787 -0.019439717 -0.020736929 -456.61264 0 Loop time of 4.21944 on 1 procs for 423 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 = -456.612642601 -456.612644804 -456.612644804 Force two-norm initial, final = 0.0379684 3.04734e-05 Force max component initial, final = 0.0244908 1.91312e-05 Final line search alpha, max atom move = 1 1.91312e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3187 | 3.3187 | 3.3187 | 0.0 | 78.65 Neigh | 0.022034 | 0.022034 | 0.022034 | 0.0 | 0.52 Comm | 0.20618 | 0.20618 | 0.20618 | 0.0 | 4.89 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.02 Other | | 0.6714 | | | 15.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75704 -456.61027 -456.61027 4.8929627 -24.359609 16.573911 22.464586 -456.61027 0 75800 -456.61027 -456.61027 -0.22834871 -0.42421696 0.16023881 -0.42106797 -456.61027 0 75900 -456.61027 -456.61027 0.025715483 0.43355703 -0.25651723 -0.099893361 -456.61027 0 76000 -456.61027 -456.61027 0.11649766 0.023300956 0.037439929 0.2887521 -456.61027 0 76100 -456.61027 -456.61027 0.0046958771 0.0030291097 0.0067408194 0.0043177023 -456.61027 0 76200 -456.61027 -456.61027 0.00043320819 0.00065184034 0.0016443442 -0.00099655996 -456.61027 0 76300 -456.61027 -456.61027 6.6645154e-07 5.9127507e-07 6.8748863e-07 7.2059092e-07 -456.61027 0 76351 -456.61027 -456.61027 -5.5874717e-08 -5.4219287e-09 -9.0118695e-08 -7.2083529e-08 -456.61027 0 Loop time of 6.4469 on 1 procs for 647 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 = -456.610272942 -456.610274491 -456.610274491 Force two-norm initial, final = 0.0310373 1.25832e-10 Force max component initial, final = 0.0199175 7.36847e-11 Final line search alpha, max atom move = 1 7.36847e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7015 | 5.7015 | 5.7015 | 0.0 | 88.44 Neigh | 0.019353 | 0.019353 | 0.019353 | 0.0 | 0.30 Comm | 0.16305 | 0.16305 | 0.16305 | 0.0 | 2.53 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 0.02 Other | | 0.5615 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76351 -456.60841 -456.60841 3.899248 -18.699475 12.83578 17.561439 -456.60841 0 76400 -456.60841 -456.60841 -1.724014 -2.0057105 -1.8612555 -1.3050759 -456.60841 0 76500 -456.60841 -456.60841 0.074148261 0.0201382 0.16706137 0.035245215 -456.60841 0 76600 -456.60841 -456.60841 -0.0042522325 -0.0069836116 0.0012781713 -0.0070512573 -456.60841 0 76700 -456.60841 -456.60841 1.7773647e-05 -5.5782236e-05 6.7997885e-05 4.1105291e-05 -456.60841 0 76800 -456.60841 -456.60841 3.2299108e-07 2.5448059e-07 2.5665333e-07 4.5783931e-07 -456.60841 0 76842 -456.60841 -456.60841 -9.4535603e-09 -4.4103828e-08 -3.143272e-08 4.7175867e-08 -456.60841 0 Loop time of 4.91836 on 1 procs for 491 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 = -456.608408043 -456.608409062 -456.608409062 Force two-norm initial, final = 0.0240855 9.88444e-11 Force max component initial, final = 0.0152895 3.8573e-11 Final line search alpha, max atom move = 1 3.8573e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2999 | 4.2999 | 4.2999 | 0.0 | 87.42 Neigh | 0.022606 | 0.022606 | 0.022606 | 0.0 | 0.46 Comm | 0.13765 | 0.13765 | 0.13765 | 0.0 | 2.80 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.02 Other | | 0.4571 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76842 -456.60705 -456.60705 2.8746492 -13.044184 9.0729219 12.59521 -456.60705 0 76900 -456.60705 -456.60705 0.78240592 0.43682281 0.22275427 1.6876407 -456.60705 0 77000 -456.60705 -456.60705 0.54242297 0.82002755 0.41280622 0.39443514 -456.60705 0 77085 -456.60705 -456.60705 -0.0048561591 -0.0059252049 -0.0087044976 6.1225186e-05 -456.60705 0 Loop time of 2.44282 on 1 procs for 243 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 = -456.607052368 -456.607052987 -456.607052987 Force two-norm initial, final = 0.0171207 9.27863e-06 Force max component initial, final = 0.0106655 7.1172e-06 Final line search alpha, max atom move = 1 7.1172e-06 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0221 | 2.0221 | 2.0221 | 0.0 | 82.78 Neigh | 0.022738 | 0.022738 | 0.022738 | 0.0 | 0.93 Comm | 0.090552 | 0.090552 | 0.090552 | 0.0 | 3.71 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.02 Other | | 0.3069 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77085 -456.60621 -456.60621 1.8384482 -7.3820913 5.2979258 7.59951 -456.60621 0 77100 -456.60621 -456.60621 1.9367199 1.798795 1.3125176 2.698847 -456.60621 0 77200 -456.60621 -456.60621 0.0021767842 -0.648827 0.18908985 0.4662675 -456.60621 0 77284 -456.60621 -456.60621 0.040114235 0.03789569 0.04219834 0.040248675 -456.60621 0 Loop time of 2.04451 on 1 procs for 199 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 = -456.60620906 -456.606209412 -456.606209412 Force two-norm initial, final = 0.0102119 6.71016e-05 Force max component initial, final = 0.00621373 3.45034e-05 Final line search alpha, max atom move = 1 3.45034e-05 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7082 | 1.7082 | 1.7082 | 0.0 | 83.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031322 | 0.031322 | 0.031322 | 0.0 | 1.53 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.02 Other | | 0.3045 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77284 -456.606 -456.606 32.045368 54.108354 1.5809501 40.446799 -456.606 0 77300 -456.60601 -456.60601 4.7406131 7.0110858 3.047908 4.1628456 -456.60601 0 77400 -456.60601 -456.60601 -0.68398681 0.16150538 -0.6175323 -1.5959335 -456.60601 0 77500 -456.60601 -456.60601 0.33289126 0.24345365 1.0918815 -0.33666135 -456.60601 0 77600 -456.60601 -456.60601 0.13431322 -0.12520656 0.22030629 0.30783994 -456.60601 0 77700 -456.60601 -456.60601 -0.050643982 -0.3579485 0.0022568104 0.20375974 -456.60601 0 77800 -456.60601 -456.60601 -0.0057649254 0.022830823 0.021856796 -0.061982395 -456.60601 0 77900 -456.60601 -456.60601 -0.0032252397 -0.0019239876 -0.0041074395 -0.0036442921 -456.60601 0 78000 -456.60601 -456.60601 0.0003473075 0.00028866815 0.0002786318 0.00047462256 -456.60601 0 78100 -456.60601 -456.60601 6.9958424e-09 -4.638668e-08 3.631289e-08 3.1061317e-08 -456.60601 0 78139 -456.60601 -456.60601 7.5996229e-09 2.7079985e-08 -5.2655708e-08 4.8374591e-08 -456.60601 0 Loop time of 8.5772 on 1 procs for 855 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 = -456.606003657 -456.606009271 -456.606009271 Force two-norm initial, final = 0.0559477 6.80981e-11 Force max component initial, final = 0.0442417 4.3055e-11 Final line search alpha, max atom move = 1 4.3055e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2509 | 7.2509 | 7.2509 | 0.0 | 84.54 Neigh | 0.025289 | 0.025289 | 0.025289 | 0.0 | 0.29 Comm | 0.23993 | 0.23993 | 0.23993 | 0.0 | 2.80 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.063049 | 0.063049 | 0.063049 | 0.0 | 0.74 Other | | 0.9977 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78139 -456.60636 -456.60636 -32.386314 -53.179445 -2.2326285 -41.74687 -456.60636 0 78200 -456.60636 -456.60636 -0.95701239 -1.6533632 -1.6646615 0.44698756 -456.60636 0 78300 -456.60636 -456.60636 -2.0112775 -2.8433371 -1.7823203 -1.4081751 -456.60636 0 78400 -456.60636 -456.60636 0.86071726 0.88918718 0.59223908 1.1007255 -456.60636 0 78500 -456.60636 -456.60636 0.042566664 -0.29526985 -0.40605612 0.82902596 -456.60636 0 78600 -456.60636 -456.60636 0.16733474 0.13230042 0.21020428 0.15949953 -456.60636 0 78700 -456.60636 -456.60636 0.0004601668 0.0024331241 0.0027733929 -0.0038260166 -456.60636 0 78800 -456.60636 -456.60636 0.00032070722 0.00039491951 0.00036666175 0.0002005404 -456.60636 0 78870 -456.60636 -456.60636 -1.9044934e-07 8.5264125e-08 3.4618343e-08 -6.9123048e-07 -456.60636 0 Loop time of 7.34715 on 1 procs for 731 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 = -456.606358568 -456.606364353 -456.606364353 Force two-norm initial, final = 0.0560304 5.17236e-09 Force max component initial, final = 0.0434829 9.61359e-10 Final line search alpha, max atom move = 1 9.61359e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2063 | 6.2063 | 6.2063 | 0.0 | 84.47 Neigh | 0.024026 | 0.024026 | 0.024026 | 0.0 | 0.33 Comm | 0.34523 | 0.34523 | 0.34523 | 0.0 | 4.70 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.00 Modify | 0.0015147 | 0.0015147 | 0.0015147 | 0.0 | 0.02 Other | | 0.7698 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78870 -456.60736 -456.60736 -65.459421 -1.6673019 -13.134849 -181.57611 -456.60736 0 78900 -456.6074 -456.6074 -11.662501 -10.30839 -7.2459122 -17.433201 -456.6074 0 79000 -456.60741 -456.60741 -6.25384 -11.344969 -3.0008467 -4.4157042 -456.60741 0 79100 -456.60741 -456.60741 -0.9149543 -2.2926357 1.2345983 -1.6868255 -456.60741 0 79200 -456.60741 -456.60741 -0.80742816 -1.4871219 -0.40959881 -0.52556373 -456.60741 0 79300 -456.60741 -456.60741 -0.01799807 0.17641221 -0.032336859 -0.19806956 -456.60741 0 79400 -456.60741 -456.60741 -0.00052526954 0.00080845654 -0.0018413273 -0.00054293782 -456.60741 0 79500 -456.60741 -456.60741 -4.2727665e-05 -5.435017e-05 -4.766991e-05 -2.6162915e-05 -456.60741 0 79600 -456.60741 -456.60741 4.7658388e-07 1.4671083e-07 7.5385287e-07 5.2918793e-07 -456.60741 0 79700 -456.60741 -456.60741 -1.8723038e-08 -4.3803139e-08 -1.9641648e-08 7.2756739e-09 -456.60741 0 79735 -456.60741 -456.60741 1.2113184e-11 3.5513603e-09 -5.4622571e-09 1.9472363e-09 -456.60741 0 Loop time of 8.75679 on 1 procs for 865 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 = -456.607356028 -456.607411959 -456.607411959 Force two-norm initial, final = 0.150601 6.98167e-12 Force max component initial, final = 0.148466 4.46601e-12 Final line search alpha, max atom move = 1 4.46601e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.583 | 7.583 | 7.583 | 0.0 | 86.60 Neigh | 0.16232 | 0.16232 | 0.16232 | 0.0 | 1.85 Comm | 0.14529 | 0.14529 | 0.14529 | 0.0 | 1.66 Output | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.00 Modify | 0.0017729 | 0.0017729 | 0.0017729 | 0.0 | 0.02 Other | | 0.864 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79735 -456.60897 -456.60897 -3.4457413 14.165289 -9.8159826 -14.686531 -456.60897 0 79800 -456.60897 -456.60897 0.22648505 0.22584453 0.14188674 0.31172387 -456.60897 0 79900 -456.60897 -456.60897 -0.072632245 -0.14093104 -0.1455578 0.068592102 -456.60897 0 79951 -456.60897 -456.60897 -0.033535284 -0.033767986 -0.086842744 0.020004877 -456.60897 0 Loop time of 2.16642 on 1 procs for 216 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 = -456.608969619 -456.608970314 -456.608970314 Force two-norm initial, final = 0.0190528 7.89313e-05 Force max component initial, final = 0.012008 7.10044e-05 Final line search alpha, max atom move = 1 7.10044e-05 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9338 | 1.9338 | 1.9338 | 0.0 | 89.26 Neigh | 0.017971 | 0.017971 | 0.017971 | 0.0 | 0.83 Comm | 0.031872 | 0.031872 | 0.031872 | 0.0 | 1.47 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.016814 | 0.016814 | 0.016814 | 0.0 | 0.78 Other | | 0.1659 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79951 -456.61104 -456.61104 -4.5023444 19.792499 -13.670636 -19.628896 -456.61104 0 80000 -456.61104 -456.61104 -0.032397644 -0.15317849 0.06565253 -0.0096669756 -456.61104 0 80100 -456.61104 -456.61104 0.010109519 0.012067162 0.0075983041 0.010663089 -456.61104 0 80200 -456.61104 -456.61104 0.0012944651 -0.001056159 0.0013425794 0.003596975 -456.61104 0 80244 -456.61104 -456.61104 8.3506161e-05 -0.00032661324 0.00032091406 0.00025621766 -456.61104 0 Loop time of 2.9538 on 1 procs for 293 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 = -456.611037473 -456.611038605 -456.611038605 Force two-norm initial, final = 0.0260242 4.35927e-07 Force max component initial, final = 0.0161827 2.67042e-07 Final line search alpha, max atom move = 1 2.67042e-07 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6946 | 2.6946 | 2.6946 | 0.0 | 91.22 Neigh | 0.003269 | 0.003269 | 0.003269 | 0.0 | 0.11 Comm | 0.078343 | 0.078343 | 0.078343 | 0.0 | 2.65 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.01 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.02 Other | | 0.1766 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80244 -456.61361 -456.61361 -5.4811729 25.465407 -17.344233 -24.564693 -456.61361 0 80300 -456.61361 -456.61361 1.9204801 1.3353248 2.1079298 2.3181858 -456.61361 0 80400 -456.61361 -456.61361 -0.43915571 -0.56618603 -0.25583444 -0.49544666 -456.61361 0 80500 -456.61361 -456.61361 0.011051149 0.010593358 0.010840194 0.011719893 -456.61361 0 80600 -456.61361 -456.61361 -0.00035503447 -0.0003758371 -0.00033485307 -0.00035441324 -456.61361 0 80700 -456.61361 -456.61361 -1.010969e-07 -6.807324e-08 -5.1113356e-08 -1.841041e-07 -456.61361 0 80791 -456.61361 -456.61361 2.5532925e-09 8.0994003e-09 3.3012706e-10 -7.696497e-10 -456.61361 0 Loop time of 5.51733 on 1 procs for 547 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 = -456.613610467 -456.613612161 -456.613612161 Force two-norm initial, final = 0.0329733 8.34988e-12 Force max component initial, final = 0.0208209 6.62211e-12 Final line search alpha, max atom move = 1 6.62211e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7904 | 4.7904 | 4.7904 | 0.0 | 86.82 Neigh | 0.02484 | 0.02484 | 0.02484 | 0.0 | 0.45 Comm | 0.22793 | 0.22793 | 0.22793 | 0.0 | 4.13 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.02 Other | | 0.4729 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80791 -456.61668 -456.61668 -6.4801178 31.077777 -21.096347 -29.421784 -456.61668 0 80800 -456.61668 -456.61668 -13.464968 -13.779049 -8.1201843 -18.495672 -456.61668 0 80900 -456.61668 -456.61668 0.073715217 -0.0028512516 0.27191536 -0.047918456 -456.61668 0 81000 -456.61668 -456.61668 -0.16057513 -0.059988539 -0.31608266 -0.10565418 -456.61668 0 81100 -456.61668 -456.61668 0.0047979228 0.007801427 0.0034932838 0.0030990575 -456.61668 0 81146 -456.61668 -456.61668 0.00076402915 0.00079936001 0.00073981413 0.0007529133 -456.61668 0 Loop time of 3.54531 on 1 procs for 355 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 = -456.61668259 -456.616684973 -456.616684973 Force two-norm initial, final = 0.0398887 1.54069e-06 Force max component initial, final = 0.0254096 6.53557e-07 Final line search alpha, max atom move = 1 6.53557e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0219 | 3.0219 | 3.0219 | 0.0 | 85.24 Neigh | 0.0048621 | 0.0048621 | 0.0048621 | 0.0 | 0.14 Comm | 0.15392 | 0.15392 | 0.15392 | 0.0 | 4.34 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.02 Other | | 0.3638 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81146 -456.62026 -456.62026 -39.134171 27.704989 -24.836562 -120.27094 -456.62026 0 81200 -456.6203 -456.6203 1.5998853 4.2347469 -0.031305098 0.59621401 -456.6203 0 81300 -456.6203 -456.6203 -2.053314 -5.1265041 0.44767481 -1.4811126 -456.6203 0 81400 -456.62031 -456.62031 -0.060792144 -0.44238142 2.9122668 -2.6522618 -456.62031 0 81500 -456.62031 -456.62031 -0.37679581 -0.20012471 -0.60762391 -0.3226388 -456.62031 0 81600 -456.62031 -456.62031 0.18025698 0.31625764 0.15252589 0.071987409 -456.62031 0 81660 -456.62031 -456.62031 0.0012378493 0.0093117554 -0.015627489 0.010029281 -456.62031 0 Loop time of 5.25661 on 1 procs for 514 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 = -456.620264473 -456.620307399 -456.620307399 Force two-norm initial, final = 0.104456 3.12321e-05 Force max component initial, final = 0.0983347 1.27766e-05 Final line search alpha, max atom move = 1 1.27766e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4831 | 4.4831 | 4.4831 | 0.0 | 85.28 Neigh | 0.059444 | 0.059444 | 0.059444 | 0.0 | 1.13 Comm | 0.15236 | 0.15236 | 0.15236 | 0.0 | 2.90 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.041793 | 0.041793 | 0.041793 | 0.0 | 0.80 Other | | 0.5198 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81660 -456.62454 -456.62454 -40.642828 -14.211723 -28.684439 -79.032321 -456.62454 0 81700 -456.62455 -456.62455 -1.2236912 -5.9369812 -1.2082135 3.4741212 -456.62455 0 81800 -456.62455 -456.62455 0.3712588 0.7123318 0.477144 -0.075699393 -456.62455 0 81900 -456.62455 -456.62455 -0.42431768 0.061376324 -0.56718787 -0.7671415 -456.62455 0 82000 -456.62455 -456.62455 0.13943387 0.21306422 -0.24932812 0.4545655 -456.62455 0 82100 -456.62455 -456.62455 -0.0042399042 -0.024516003 0.059629539 -0.047833249 -456.62455 0 82200 -456.62455 -456.62455 -1.6094544e-05 0.00010365086 -8.6242066e-05 -6.5692428e-05 -456.62455 0 82300 -456.62455 -456.62455 -5.2460147e-06 2.571877e-05 -9.869185e-07 -4.0469896e-05 -456.62455 0 82400 -456.62455 -456.62455 -1.6908254e-08 2.8066635e-08 4.3775154e-08 -1.2256655e-07 -456.62455 0 82500 -456.62455 -456.62455 -2.4547905e-08 -1.9426062e-08 5.1761966e-10 -5.4735272e-08 -456.62455 0 82543 -456.62455 -456.62455 3.039656e-08 2.8955807e-08 -5.3809474e-09 6.761482e-08 -456.62455 0 Loop time of 8.76563 on 1 procs for 883 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 = -456.624539143 -456.624550189 -456.624550189 Force two-norm initial, final = 0.0712936 6.11459e-11 Force max component initial, final = 0.064615 5.52801e-11 Final line search alpha, max atom move = 1 5.52801e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6388 | 7.6388 | 7.6388 | 0.0 | 87.14 Neigh | 0.046949 | 0.046949 | 0.046949 | 0.0 | 0.54 Comm | 0.29732 | 0.29732 | 0.29732 | 0.0 | 3.39 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.0017757 | 0.0017757 | 0.0017757 | 0.0 | 0.02 Other | | 0.7805 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82543 -456.62933 -456.62933 -10.208724 47.346031 -32.419088 -45.553116 -456.62933 0 82600 -456.62933 -456.62933 -0.27844453 0.78217193 -0.52571355 -1.091792 -456.62933 0 82700 -456.62933 -456.62933 0.29465886 0.34441376 0.093260206 0.44630262 -456.62933 0 82800 -456.62933 -456.62933 0.065584611 0.15639674 0.1169425 -0.07658541 -456.62933 0 82900 -456.62933 -456.62933 0.0035220858 0.074737994 0.017683913 -0.08185565 -456.62933 0 82942 -456.62933 -456.62933 0.0064758372 0.012771928 0.0079315659 -0.0012759822 -456.62933 0 Loop time of 4.03819 on 1 procs for 399 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 = -456.629327827 -456.629333163 -456.629333163 Force two-norm initial, final = 0.0611547 1.33172e-05 Force max component initial, final = 0.0387081 1.04416e-05 Final line search alpha, max atom move = 1 1.04416e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3807 | 3.3807 | 3.3807 | 0.0 | 83.72 Neigh | 0.025231 | 0.025231 | 0.025231 | 0.0 | 0.62 Comm | 0.16062 | 0.16062 | 0.16062 | 0.0 | 3.98 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.02 Other | | 0.4707 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82942 -456.63458 -456.63458 -11.126301 52.818865 -36.123873 -50.073894 -456.63458 0 83000 -456.63458 -456.63458 0.035405096 0.029696414 0.027169285 0.049349588 -456.63458 0 83100 -456.63458 -456.63458 0.038866897 -0.071122155 -0.012723178 0.20044602 -456.63458 0 83200 -456.63458 -456.63458 0.0058834237 0.010748766 0.0080399385 -0.0011384336 -456.63458 0 Loop time of 2.59243 on 1 procs for 258 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 = -456.63457546 -456.634581935 -456.634581935 Force two-norm initial, final = 0.0678064 1.10465e-05 Force max component initial, final = 0.0431822 8.78746e-06 Final line search alpha, max atom move = 1 8.78746e-06 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2017 | 2.2017 | 2.2017 | 0.0 | 84.93 Neigh | 0.045788 | 0.045788 | 0.045788 | 0.0 | 1.77 Comm | 0.075265 | 0.075265 | 0.075265 | 0.0 | 2.90 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.02 Other | | 0.2691 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83200 -456.64028 -456.64028 -12.022507 58.219493 -39.817715 -54.469297 -456.64028 0 83300 -456.64028 -456.64028 0.15824723 0.24261548 0.19915287 0.032973338 -456.64028 0 83400 -456.64028 -456.64028 -0.061961861 -0.085981497 -0.017078972 -0.082825114 -456.64028 0 83500 -456.64028 -456.64028 0.0040797781 0.0039604955 -0.0051420384 0.013420877 -456.64028 0 83558 -456.64028 -456.64028 -0.00064345794 -8.3882052e-06 -9.6673239e-05 -0.0018253124 -456.64028 0 Loop time of 3.56976 on 1 procs for 358 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 = -456.640275985 -456.640283688 -456.640283688 Force two-norm initial, final = 0.0743519 2.04583e-06 Force max component initial, final = 0.0475972 1.49229e-06 Final line search alpha, max atom move = 1 1.49229e-06 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3117 | 3.3117 | 3.3117 | 0.0 | 92.77 Neigh | 0.04822 | 0.04822 | 0.04822 | 0.0 | 1.35 Comm | 0.060243 | 0.060243 | 0.060243 | 0.0 | 1.69 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.00 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.02 Other | | 0.1488 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 216.828 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83558 -456.64642 -456.64642 -12.893193 63.547766 -43.49889 -58.728456 -456.64642 0 83600 -456.64642 -456.64642 -0.86153687 1.7199469 -3.8315688 -0.47298874 -456.64642 0 83700 -456.64642 -456.64642 -0.0049948918 0.0026820258 -0.033609131 0.01594243 -456.64642 0 83800 -456.64642 -456.64642 -0.0014857672 -0.0010678587 -0.0013808758 -0.002008567 -456.64642 0 83900 -456.64642 -456.64642 -6.1565832e-06 4.3943876e-06 3.2087456e-05 -5.4951593e-05 -456.64642 0 83967 -456.64642 -456.64642 2.1131236e-07 4.8787891e-06 2.3393706e-06 -6.5842226e-06 -456.64642 0 Loop time of 4.11607 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 = -456.646415195 -456.646424195 -456.646424195 Force two-norm initial, final = 0.0807843 7.01328e-09 Force max component initial, final = 0.051953 5.38292e-09 Final line search alpha, max atom move = 1 5.38292e-09 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6551 | 3.6551 | 3.6551 | 0.0 | 88.80 Neigh | 0.026949 | 0.026949 | 0.026949 | 0.0 | 0.65 Comm | 0.094899 | 0.094899 | 0.094899 | 0.0 | 2.31 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.021144 | 0.021144 | 0.021144 | 0.0 | 0.51 Other | | 0.3178 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83967 -456.65298 -456.65298 -13.722196 68.816715 -47.148568 -62.834733 -456.65298 0 84000 -456.65299 -456.65299 -0.52275712 1.5305873 -1.9615036 -1.137355 -456.65299 0 84100 -456.65299 -456.65299 -0.00440717 -0.0723153 0.12339739 -0.064303597 -456.65299 0 84200 -456.65299 -456.65299 0.025027877 -0.022569091 0.12246867 -0.02481595 -456.65299 0 84211 -456.65299 -456.65299 -0.00030081487 0.00022721147 0.028031927 -0.029161583 -456.65299 0 Loop time of 2.48232 on 1 procs for 244 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 = -456.652977441 -456.652987802 -456.652987802 Force two-norm initial, final = 0.0870953 4.40772e-05 Force max component initial, final = 0.0562601 2.38408e-05 Final line search alpha, max atom move = 1 2.38408e-05 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0897 | 2.0897 | 2.0897 | 0.0 | 84.18 Neigh | 0.10807 | 0.10807 | 0.10807 | 0.0 | 4.35 Comm | 0.11524 | 0.11524 | 0.11524 | 0.0 | 4.64 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.02 Other | | 0.1687 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 216.828 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84211 -456.65995 -456.65995 -14.51459 74.009372 -50.744749 -66.808395 -456.65995 0 84300 -456.65996 -456.65996 -0.50376016 -0.26485793 -0.00068414238 -1.2457384 -456.65996 0 84400 -456.65996 -456.65996 -0.11413943 -0.0028240003 -0.083663636 -0.25593064 -456.65996 0 84500 -456.65996 -456.65996 -0.054842771 -0.03047574 -0.063307383 -0.070745191 -456.65996 0 84600 -456.65996 -456.65996 -0.011943542 -0.054985193 -0.0037837776 0.022938343 -456.65996 0 84673 -456.65996 -456.65996 2.5103912e-06 7.589007e-05 4.3755344e-05 -0.00011211424 -456.65996 0 Loop time of 4.66124 on 1 procs for 462 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 = -456.659945655 -456.659957413 -456.659957413 Force two-norm initial, final = 0.093278 1.41033e-07 Force max component initial, final = 0.0605048 9.16575e-08 Final line search alpha, max atom move = 1 9.16575e-08 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8658 | 3.8658 | 3.8658 | 0.0 | 82.94 Neigh | 0.04971 | 0.04971 | 0.04971 | 0.0 | 1.07 Comm | 0.20525 | 0.20525 | 0.20525 | 0.0 | 4.40 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.02 Other | | 0.5393 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84673 -456.6673 -456.6673 -15.265696 79.118241 -54.368685 -70.546643 -456.6673 0 84700 -456.66731 -456.66731 -1.6957082 0.53081496 -4.3458614 -1.2720782 -456.66731 0 84800 -456.66731 -456.66731 1.3760939 2.3878229 0.19622716 1.5442317 -456.66731 0 84900 -456.66731 -456.66731 0.072217521 0.066776133 0.054720896 0.095155535 -456.66731 0 85000 -456.66731 -456.66731 -0.083130493 -0.11315804 -0.0945828 -0.041650637 -456.66731 0 85100 -456.66731 -456.66731 -0.00019251075 6.3535227e-05 -0.00014007732 -0.00050099015 -456.66731 0 85200 -456.66731 -456.66731 2.8173119e-06 1.1610768e-05 8.561976e-06 -1.1720808e-05 -456.66731 0 85292 -456.66731 -456.66731 -3.6230372e-09 -8.8698326e-09 1.720987e-09 -3.7202659e-09 -456.66731 0 Loop time of 6.24571 on 1 procs for 619 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.667301266 -456.667314473 -456.667314473 Force two-norm initial, final = 0.0993058 1.71194e-11 Force max component initial, final = 0.0646809 7.25101e-12 Final line search alpha, max atom move = 1 7.25101e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3759 | 5.3759 | 5.3759 | 0.0 | 86.07 Neigh | 0.048984 | 0.048984 | 0.048984 | 0.0 | 0.78 Comm | 0.2561 | 0.2561 | 0.2561 | 0.0 | 4.10 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.00 Modify | 0.0012627 | 0.0012627 | 0.0012627 | 0.0 | 0.02 Other | | 0.5632 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85292 -456.67502 -456.67502 -15.973383 84.137234 -57.93399 -74.123393 -456.67502 0 85300 -456.67505 -456.67505 9.4901426 -56.199429 -6.5740611 91.243917 -456.67505 0 85400 -456.67506 -456.67506 2.0663871 1.0717053 4.3433554 0.78410065 -456.67506 0 85500 -456.67506 -456.67506 0.44965698 1.9462975 -0.78523119 0.18790466 -456.67506 0 85600 -456.67506 -456.67506 0.21916675 0.57291951 0.016757315 0.067823421 -456.67506 0 85662 -456.67506 -456.67506 0.053997661 0.088869747 -0.055017516 0.12814075 -456.67506 0 Loop time of 3.75279 on 1 procs for 370 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 = -456.67502429 -456.675062546 -456.675062546 Force two-norm initial, final = 0.105182 0.000151149 Force max component initial, final = 0.0687834 0.000104759 Final line search alpha, max atom move = 1 0.000104759 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2456 | 3.2456 | 3.2456 | 0.0 | 86.48 Neigh | 0.088488 | 0.088488 | 0.088488 | 0.0 | 2.36 Comm | 0.11506 | 0.11506 | 0.11506 | 0.0 | 3.07 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.02 Other | | 0.3028 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85662 -456.68323 -456.68323 -48.553415 80.306453 -61.600472 -164.36623 -456.68323 0 85700 -456.68327 -456.68327 -2.6517543 -12.646307 4.5625613 0.12848263 -456.68327 0 85800 -456.68327 -456.68327 -1.4410884 -1.3487918 -1.7927344 -1.181739 -456.68327 0 85900 -456.68327 -456.68327 -0.36612401 -1.1522899 0.17946033 -0.12554248 -456.68327 0 86000 -456.68327 -456.68327 0.38582764 0.1594762 0.62384976 0.37415695 -456.68327 0 86100 -456.68327 -456.68327 0.041236343 0.04849799 0.020087109 0.055123929 -456.68327 0 86200 -456.68327 -456.68327 0.00019607702 0.0001888354 0.00012546603 0.00027392961 -456.68327 0 86300 -456.68327 -456.68327 2.5681836e-06 4.9971616e-06 -4.736962e-06 7.4443511e-06 -456.68327 0 86400 -456.68327 -456.68327 -3.6988827e-08 1.3122571e-07 -1.3094254e-07 -1.1124965e-07 -456.68327 0 86486 -456.68327 -456.68327 2.9008536e-09 -1.724377e-09 2.4060012e-09 8.0209366e-09 -456.68327 0 Loop time of 8.37214 on 1 procs for 824 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 = -456.683228336 -456.683270251 -456.683270251 Force two-norm initial, final = 0.159657 7.5954e-12 Force max component initial, final = 0.134368 6.55716e-12 Final line search alpha, max atom move = 1 6.55716e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2039 | 7.2039 | 7.2039 | 0.0 | 86.05 Neigh | 0.03258 | 0.03258 | 0.03258 | 0.0 | 0.39 Comm | 0.32579 | 0.32579 | 0.32579 | 0.0 | 3.89 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.022084 | 0.022084 | 0.022084 | 0.0 | 0.26 Other | | 0.7874 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86486 -456.69178 -456.69178 -17.646695 94.246563 -65.13766 -82.048986 -456.69178 0 86500 -456.69179 -456.69179 0.99932854 -3.8481434 -2.1588848 9.0050138 -456.69179 0 86600 -456.69179 -456.69179 -0.010260365 0.19112358 -0.13130905 -0.090595622 -456.69179 0 86700 -456.69179 -456.69179 0.31707344 0.33006129 0.1537215 0.46743752 -456.69179 0 86800 -456.69179 -456.69179 -0.055094158 -0.052707936 -0.033172618 -0.079401919 -456.69179 0 86900 -456.69179 -456.69179 -0.0011135541 -0.00097275853 -0.0012396345 -0.0011282694 -456.69179 0 86987 -456.69179 -456.69179 7.2054308e-07 4.638381e-07 6.2353399e-07 1.0742571e-06 -456.69179 0 Loop time of 5.01795 on 1 procs for 501 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 = -456.691777067 -456.691794886 -456.691794886 Force two-norm initial, final = 0.11735 1.22455e-09 Force max component initial, final = 0.0770437 8.78183e-10 Final line search alpha, max atom move = 1 8.78183e-10 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2685 | 4.2685 | 4.2685 | 0.0 | 85.06 Neigh | 0.021184 | 0.021184 | 0.021184 | 0.0 | 0.42 Comm | 0.18861 | 0.18861 | 0.18861 | 0.0 | 3.76 Output | 0.020606 | 0.020606 | 0.020606 | 0.0 | 0.41 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.02 Other | | 0.518 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86987 -456.7006 -456.7006 -18.206799 98.970667 -68.605873 -84.985191 -456.7006 0 87000 -456.70062 -456.70062 -15.372185 -16.910317 -36.37401 7.1677711 -456.70062 0 87100 -456.70062 -456.70062 0.76074249 0.80330747 0.10034861 1.3785714 -456.70062 0 87200 -456.70062 -456.70062 0.81071477 0.84250444 0.69070377 0.8989361 -456.70062 0 87300 -456.70062 -456.70062 0.25003997 -0.097132367 0.38604602 0.46120626 -456.70062 0 87400 -456.70062 -456.70062 0.0022481131 0.00011256555 0.013403663 -0.0067718896 -456.70062 0 87500 -456.70062 -456.70062 -0.00021385954 -0.00025830839 -0.0002507989 -0.00013247134 -456.70062 0 87548 -456.70062 -456.70062 1.2092707e-05 1.4098133e-05 1.5430315e-05 6.7496728e-06 -456.70062 0 Loop time of 5.64877 on 1 procs for 561 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 = -456.70060004 -456.700619296 -456.700619296 Force two-norm initial, final = 0.122709 1.80733e-08 Force max component initial, final = 0.0809047 1.26139e-08 Final line search alpha, max atom move = 1 1.26139e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6409 | 4.6409 | 4.6409 | 0.0 | 82.16 Neigh | 0.061372 | 0.061372 | 0.061372 | 0.0 | 1.09 Comm | 0.268 | 0.268 | 0.268 | 0.0 | 4.74 Output | 0.020671 | 0.020671 | 0.020671 | 0.0 | 0.37 Modify | 0.021506 | 0.021506 | 0.021506 | 0.0 | 0.38 Other | | 0.6363 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87548 -456.7097 -456.7097 -18.710601 103.57618 -72.031732 -87.676251 -456.7097 0 87600 -456.70972 -456.70972 -3.9532841 -5.9866467 -3.7283206 -2.1448851 -456.70972 0 87700 -456.70972 -456.70972 -0.13242634 0.0095985061 -1.4658318 1.0589542 -456.70972 0 87800 -456.70972 -456.70972 -0.00081070231 0.094887221 -0.20628366 0.10896433 -456.70972 0 87900 -456.70972 -456.70972 -0.046617287 -0.029692754 -0.074933626 -0.035225479 -456.70972 0 87926 -456.70972 -456.70972 -0.0026204877 -0.012782598 -0.011031917 0.015953052 -456.70972 0 Loop time of 3.86466 on 1 procs for 378 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 = -456.709696718 -456.709717367 -456.709717367 Force two-norm initial, final = 0.127868 1.95905e-05 Force max component initial, final = 0.0846686 1.3041e-05 Final line search alpha, max atom move = 1 1.3041e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2177 | 3.2177 | 3.2177 | 0.0 | 83.26 Neigh | 0.070863 | 0.070863 | 0.070863 | 0.0 | 1.83 Comm | 0.14293 | 0.14293 | 0.14293 | 0.0 | 3.70 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.02 Other | | 0.4322 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87926 -456.71904 -456.71904 -19.157625 108.04274 -75.423038 -90.092577 -456.71904 0 88000 -456.71906 -456.71906 0.011534868 -1.3596415 -0.60817007 2.0024162 -456.71906 0 88100 -456.71906 -456.71906 -0.53365108 -0.43336238 -0.42412149 -0.74346936 -456.71906 0 88200 -456.71906 -456.71906 0.47112929 0.47824764 0.39720086 0.53793937 -456.71906 0 88300 -456.71906 -456.71906 -0.0024823456 -0.0010150538 0.013904765 -0.020336748 -456.71906 0 88400 -456.71906 -456.71906 -0.00015686851 -0.00018044891 -0.00011945764 -0.00017069897 -456.71906 0 88500 -456.71906 -456.71906 -4.3088484e-07 -5.9002997e-07 -3.7080614e-07 -3.3181842e-07 -456.71906 0 88595 -456.71906 -456.71906 8.3718263e-09 5.6005913e-09 2.6421031e-08 -6.9061435e-09 -456.71906 0 Loop time of 6.71975 on 1 procs for 669 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 = -456.719039459 -456.719061441 -456.719061441 Force two-norm initial, final = 0.132807 2.46814e-11 Force max component initial, final = 0.0883188 2.1598e-11 Final line search alpha, max atom move = 1 2.1598e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6831 | 5.6831 | 5.6831 | 0.0 | 84.57 Neigh | 0.00665 | 0.00665 | 0.00665 | 0.0 | 0.10 Comm | 0.35959 | 0.35959 | 0.35959 | 0.0 | 5.35 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0013564 | 0.0013564 | 0.0013564 | 0.0 | 0.02 Other | | 0.6688 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88595 -456.7286 -456.7286 -19.536867 112.40116 -78.743304 -92.268459 -456.7286 0 88600 -456.72861 -456.72861 -28.865249 -22.750476 -57.340277 -6.5049944 -456.72861 0 88700 -456.72862 -456.72862 0.80746042 1.3293159 0.17899889 0.91406643 -456.72862 0 88800 -456.72862 -456.72862 0.017735353 0.10418131 -0.014734715 -0.036240535 -456.72862 0 88900 -456.72862 -456.72862 0.028075001 0.040819867 0.02768976 0.015715376 -456.72862 0 89000 -456.72862 -456.72862 -0.00027914782 -0.00016659318 -0.00038463645 -0.00028621382 -456.72862 0 89095 -456.72862 -456.72862 3.440104e-09 4.371888e-08 -2.6008708e-08 -7.3898597e-09 -456.72862 0 Loop time of 5.04749 on 1 procs for 500 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 = -456.72859908 -456.728622313 -456.728622313 Force two-norm initial, final = 0.137546 7.32407e-11 Force max component initial, final = 0.0918806 3.57354e-11 Final line search alpha, max atom move = 1 3.57354e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.221 | 4.221 | 4.221 | 0.0 | 83.63 Neigh | 0.048986 | 0.048986 | 0.048986 | 0.0 | 0.97 Comm | 0.22832 | 0.22832 | 0.22832 | 0.0 | 4.52 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.02 Other | | 0.548 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89095 -456.73834 -456.73834 -19.85309 116.60522 -82.022044 -94.142447 -456.73834 0 89100 -456.73836 -456.73836 -29.773139 -23.993482 -58.747373 -6.578563 -456.73836 0 89200 -456.73837 -456.73837 0.28621528 -0.017637516 0.58972171 0.28656164 -456.73837 0 89300 -456.73837 -456.73837 0.012450429 -0.00028822509 0.028732707 0.0089068048 -456.73837 0 89400 -456.73837 -456.73837 0.00027749108 1.9097267e-06 0.0026131519 -0.0017825884 -456.73837 0 89469 -456.73837 -456.73837 4.994585e-07 5.0681436e-07 2.4934086e-07 7.4222027e-07 -456.73837 0 Loop time of 3.83268 on 1 procs for 374 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 = -456.738344833 -456.738369224 -456.738369224 Force two-norm initial, final = 0.142044 8.77872e-09 Force max component initial, final = 0.095316 2.13327e-09 Final line search alpha, max atom move = 1 2.13327e-09 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1894 | 3.1894 | 3.1894 | 0.0 | 83.22 Neigh | 0.070942 | 0.070942 | 0.070942 | 0.0 | 1.85 Comm | 0.10184 | 0.10184 | 0.10184 | 0.0 | 2.66 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.00 Modify | 0.021515 | 0.021515 | 0.021515 | 0.0 | 0.56 Other | | 0.4489 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89469 -456.74839 -456.74839 -52.196304 34.15596 -85.244559 -105.50031 -456.74839 0 89500 -456.74841 -456.74841 -5.0566833 1.6283117 -22.216863 5.4185017 -456.74841 0 89600 -456.74842 -456.74842 -3.5646425 -5.8676236 -6.0305872 1.2042834 -456.74842 0 89700 -456.74842 -456.74842 0.1271574 0.17543278 0.17407269 0.031966731 -456.74842 0 89800 -456.74842 -456.74842 -0.040968758 -0.049625516 -0.010875773 -0.062404984 -456.74842 0 89900 -456.74842 -456.74842 -1.3291957e-05 -0.00037026581 0.00030109172 2.9298218e-05 -456.74842 0 90000 -456.74842 -456.74842 -2.6625471e-07 -5.2870034e-07 -2.8421675e-07 1.4152964e-08 -456.74842 0 90100 -456.74842 -456.74842 1.8040595e-08 1.165183e-08 4.5567167e-08 -3.0972116e-09 -456.74842 0 90161 -456.74842 -456.74842 -8.5940597e-09 -1.3290466e-08 5.6817746e-09 -1.8173488e-08 -456.74842 0 Loop time of 6.97484 on 1 procs for 692 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 = -456.748386919 -456.748415276 -456.748415276 Force two-norm initial, final = 0.118045 2.09731e-11 Force max component initial, final = 0.0862376 1.48552e-11 Final line search alpha, max atom move = 1 1.48552e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7897 | 5.7897 | 5.7897 | 0.0 | 83.01 Neigh | 0.13886 | 0.13886 | 0.13886 | 0.0 | 1.99 Comm | 0.22925 | 0.22925 | 0.22925 | 0.0 | 3.29 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0014136 | 0.0014136 | 0.0014136 | 0.0 | 0.02 Other | | 0.8154 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90161 -456.75858 -456.75858 -20.838788 123.13623 -88.448071 -97.204526 -456.75858 0 90200 -456.7586 -456.7586 5.8857242 10.525493 5.4279425 1.7037372 -456.7586 0 90300 -456.75861 -456.75861 2.2005502 1.9460035 1.8856175 2.7700295 -456.75861 0 90400 -456.75861 -456.75861 0.58665266 0.30531685 0.15690458 1.2977365 -456.75861 0 90500 -456.75861 -456.75861 0.59957918 0.54848985 0.36100661 0.88924107 -456.75861 0 90600 -456.75861 -456.75861 4.2887515e-05 -0.0011064888 0.00073020196 0.00050494934 -456.75861 0 90700 -456.75861 -456.75861 2.4016075e-07 4.9383107e-07 -9.1772405e-06 9.4038917e-06 -456.75861 0 90800 -456.75861 -456.75861 -2.4729568e-09 -3.6725686e-09 3.5973418e-09 -7.3436437e-09 -456.75861 0 90820 -456.75861 -456.75861 3.9608083e-08 -1.1932953e-08 8.6559503e-09 1.2210125e-07 -456.75861 0 Loop time of 6.6876 on 1 procs for 659 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 = -456.758579722 -456.758606134 -456.758606134 Force two-norm initial, final = 0.149649 1.00807e-10 Force max component initial, final = 0.100651 9.9806e-11 Final line search alpha, max atom move = 1 9.9806e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9418 | 5.9418 | 5.9418 | 0.0 | 88.85 Neigh | 0.028684 | 0.028684 | 0.028684 | 0.0 | 0.43 Comm | 0.097116 | 0.097116 | 0.097116 | 0.0 | 1.45 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0013654 | 0.0013654 | 0.0013654 | 0.0 | 0.02 Other | | 0.6184 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90820 -456.76887 -456.76887 42.257013 176.60313 -27.575159 -22.256932 -456.76887 0 90900 -456.76889 -456.76889 -0.20334002 0.77187563 -0.0027222396 -1.3791734 -456.76889 0 91000 -456.76889 -456.76889 1.0396142 0.22021523 0.18927286 2.7093544 -456.76889 0 91100 -456.76889 -456.76889 -0.22676317 -0.19660258 -0.04989705 -0.43378988 -456.76889 0 91200 -456.76889 -456.76889 0.021832976 0.056269417 -0.023574556 0.032804066 -456.76889 0 91212 -456.76889 -456.76889 -0.01268814 -0.011431291 -0.010534436 -0.016098694 -456.76889 0 Loop time of 3.93171 on 1 procs for 392 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 = -456.768868413 -456.768891654 -456.768891654 Force two-norm initial, final = 0.149494 2.3153e-05 Force max component initial, final = 0.144352 1.31592e-05 Final line search alpha, max atom move = 1 1.31592e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3667 | 3.3667 | 3.3667 | 0.0 | 85.63 Neigh | 0.065775 | 0.065775 | 0.065775 | 0.0 | 1.67 Comm | 0.10246 | 0.10246 | 0.10246 | 0.0 | 2.61 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.02 Other | | 0.3958 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91212 -456.77942 -456.77942 -53.391823 44.152245 -95.150264 -109.17745 -456.77942 0 91300 -456.77945 -456.77945 -0.20953571 0.91620805 -0.32476853 -1.2200466 -456.77945 0 91394 -456.77945 -456.77945 0.078957086 -0.00017970398 0.089309354 0.14774161 -456.77945 0 Loop time of 1.9131 on 1 procs for 182 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 = -456.779416272 -456.779446814 -456.779446814 Force two-norm initial, final = 0.127402 0.000167056 Force max component initial, final = 0.0892417 0.000120764 Final line search alpha, max atom move = 1 0.000120764 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.446 | 1.446 | 1.446 | 0.0 | 75.58 Neigh | 0.10492 | 0.10492 | 0.10492 | 0.0 | 5.48 Comm | 0.030532 | 0.030532 | 0.030532 | 0.0 | 1.60 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.02 Other | | 0.3312 | | | 17.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91394 -456.79008 -456.79008 -21.96503 131.93266 -98.041414 -99.786338 -456.79008 0 91400 -456.7901 -456.7901 -16.669034 -2.3764698 -13.272967 -34.357666 -456.7901 0 91500 -456.79011 -456.79011 -0.25159121 -0.53743433 1.9884741 -2.2058134 -456.79011 0 91600 -456.79011 -456.79011 -0.020248175 0.03355342 -0.17733962 0.083041676 -456.79011 0 91700 -456.79011 -456.79011 0.0095074812 -0.020130653 0.027086872 0.021566224 -456.79011 0 91800 -456.79011 -456.79011 -6.9945507e-05 0.00062079305 -0.00072269318 -0.00010793639 -456.79011 0 91900 -456.79011 -456.79011 -5.5886494e-09 -1.4908019e-08 1.7580765e-09 -3.6160056e-09 -456.79011 0 91965 -456.79011 -456.79011 -7.7420074e-09 -2.6352481e-09 -8.6805367e-09 -1.1910238e-08 -456.79011 0 Loop time of 5.67274 on 1 procs for 571 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 = -456.79008466 -456.790113242 -456.790113242 Force two-norm initial, final = 0.159587 1.49126e-11 Force max component initial, final = 0.107839 9.73529e-12 Final line search alpha, max atom move = 1 9.73529e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9694 | 4.9694 | 4.9694 | 0.0 | 87.60 Neigh | 0.10952 | 0.10952 | 0.10952 | 0.0 | 1.93 Comm | 0.14978 | 0.14978 | 0.14978 | 0.0 | 2.64 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.02 Other | | 0.4426 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792 ave 4792 max 4792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91965 -456.80073 -456.80073 -21.920451 135.06776 -101.00875 -99.820365 -456.80073 0 92000 -456.80075 -456.80075 3.6012394 4.7164891 0.074301071 6.0129282 -456.80075 0 92100 -456.80075 -456.80075 0.019673206 -0.17841321 -0.034779416 0.27221224 -456.80075 0 92200 -456.80075 -456.80075 0.011565395 0.01098635 -0.0014462679 0.025156104 -456.80075 0 92300 -456.80075 -456.80075 0.0010560676 0.00082252413 -0.00087446319 0.003220142 -456.80075 0 92400 -456.80075 -456.80075 1.7858154e-08 6.2602111e-09 1.4847891e-08 3.246636e-08 -456.80075 0 92451 -456.80075 -456.80075 1.2462695e-09 -7.9373648e-09 1.8710355e-08 -7.0341822e-09 -456.80075 0 Loop time of 4.906 on 1 procs for 486 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 = -456.800726135 -456.800754934 -456.800754934 Force two-norm initial, final = 0.162564 2.01022e-11 Force max component initial, final = 0.1104 1.52936e-11 Final line search alpha, max atom move = 1 1.52936e-11 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1704 | 4.1704 | 4.1704 | 0.0 | 85.01 Neigh | 0.049585 | 0.049585 | 0.049585 | 0.0 | 1.01 Comm | 0.12433 | 0.12433 | 0.12433 | 0.0 | 2.53 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.021379 | 0.021379 | 0.021379 | 0.0 | 0.44 Other | | 0.5401 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92451 -456.8113 -456.8113 -21.711107 138.0027 -103.8052 -99.330823 -456.8113 0 92500 -456.81133 -456.81133 -0.78541637 2.9178362 -0.5981775 -4.6759079 -456.81133 0 92600 -456.81133 -456.81133 -0.028022682 -0.094353045 -0.019472286 0.029757286 -456.81133 0 92673 -456.81133 -456.81133 0.0023380665 0.0052405196 0.0050391356 -0.0032654556 -456.81133 0 Loop time of 2.26193 on 1 procs for 222 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 = -456.811301875 -456.81133078 -456.81133078 Force two-norm initial, final = 0.165151 6.96124e-06 Force max component initial, final = 0.112797 4.28308e-06 Final line search alpha, max atom move = 1 4.28308e-06 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.827 | 1.827 | 1.827 | 0.0 | 80.77 Neigh | 0.1302 | 0.1302 | 0.1302 | 0.0 | 5.76 Comm | 0.094739 | 0.094739 | 0.094739 | 0.0 | 4.19 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.037245 | 0.037245 | 0.037245 | 0.0 | 1.65 Other | | 0.1727 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92673 -456.82177 -456.82177 -21.411165 140.73529 -106.51103 -98.457749 -456.82177 0 92700 -456.8218 -456.8218 -8.3844772 -5.733518 -12.047283 -7.3726307 -456.8218 0 92800 -456.8218 -456.8218 0.65450897 2.1625367 0.79578378 -0.99479355 -456.8218 0 92900 -456.8218 -456.8218 0.82822966 1.0796654 1.5740519 -0.16902834 -456.8218 0 93000 -456.8218 -456.8218 0.48902973 0.50058224 0.26888473 0.69762222 -456.8218 0 93100 -456.8218 -456.8218 -0.011829052 -0.020335811 -0.010134245 -0.0050171009 -456.8218 0 93200 -456.8218 -456.8218 0.00012140321 0.00011092575 0.00045180582 -0.00019852193 -456.8218 0 93261 -456.8218 -456.8218 -7.7623652e-08 1.3198705e-05 4.7577769e-07 -1.3907354e-05 -456.8218 0 Loop time of 5.98833 on 1 procs for 588 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 = -456.821769478 -456.821798302 -456.821798302 Force two-norm initial, final = 0.167445 1.80264e-08 Force max component initial, final = 0.115029 1.13673e-08 Final line search alpha, max atom move = 1 1.13673e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1702 | 5.1702 | 5.1702 | 0.0 | 86.34 Neigh | 0.054024 | 0.054024 | 0.054024 | 0.0 | 0.90 Comm | 0.19585 | 0.19585 | 0.19585 | 0.0 | 3.27 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0012078 | 0.0012078 | 0.0012078 | 0.0 | 0.02 Other | | 0.5668 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93261 -456.83209 -456.83209 -21.025217 143.24159 -109.13676 -97.180483 -456.83209 0 93300 -456.83212 -456.83212 0.3689562 -0.20468661 2.7575748 -1.4460196 -456.83212 0 93400 -456.83213 -456.83213 0.61303402 0.46165047 0.67539855 0.70205305 -456.83213 0 93500 -456.83213 -456.83213 -0.16203137 -0.21819249 0.3541754 -0.62207701 -456.83213 0 93579 -456.83213 -456.83213 0.019045432 -0.0024505311 0.089430994 -0.029844166 -456.83213 0 Loop time of 3.30582 on 1 procs for 318 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 = -456.83208517 -456.832133781 -456.832133781 Force two-norm initial, final = 0.169433 8.74475e-05 Force max component initial, final = 0.117076 7.30971e-05 Final line search alpha, max atom move = 1 7.30971e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8017 | 2.8017 | 2.8017 | 0.0 | 84.75 Neigh | 0.20762 | 0.20762 | 0.20762 | 0.0 | 6.28 Comm | 0.034678 | 0.034678 | 0.034678 | 0.0 | 1.05 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.02 Other | | 0.2611 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93579 -456.84226 -456.84226 -20.604501 145.81713 -111.867 -95.763633 -456.84226 0 93600 -456.84228 -456.84228 0.99122468 6.6574626 4.1741095 -7.857898 -456.84228 0 93700 -456.84229 -456.84229 -0.39153929 -0.42174905 -0.22163897 -0.53122985 -456.84229 0 93800 -456.84229 -456.84229 0.0020976236 0.00095439789 0.016108515 -0.010770042 -456.84229 0 93843 -456.84229 -456.84229 0.01963652 0.01497583 0.02530509 0.018628641 -456.84229 0 Loop time of 2.76048 on 1 procs for 264 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 = -456.842257564 -456.842285723 -456.842285723 Force two-norm initial, final = 0.171476 3.54101e-05 Force max component initial, final = 0.119176 2.06824e-05 Final line search alpha, max atom move = 1 2.06824e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4352 | 2.4352 | 2.4352 | 0.0 | 88.22 Neigh | 0.1169 | 0.1169 | 0.1169 | 0.0 | 4.23 Comm | 0.052143 | 0.052143 | 0.052143 | 0.0 | 1.89 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.00 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.02 Other | | 0.1555 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93843 -456.8523 -456.8523 42.781859 197.82216 -50.92822 -18.548362 -456.8523 0 93900 -456.85232 -456.85232 -3.8434159 2.092828 -6.1405422 -7.4825337 -456.85232 0 94000 -456.85232 -456.85232 1.8337191 4.0929662 1.2692361 0.13895516 -456.85232 0 94100 -456.85232 -456.85232 -0.24899052 0.00046352129 -0.60276431 -0.14467078 -456.85232 0 94200 -456.85232 -456.85232 0.00051278198 -0.040887888 0.043965207 -0.0015389736 -456.85232 0 94300 -456.85232 -456.85232 -3.4436084e-05 -4.5176666e-05 -4.0220713e-05 -1.7910874e-05 -456.85232 0 94313 -456.85232 -456.85232 -5.3060688e-06 -4.4323998e-06 -3.6004509e-06 -7.8853558e-06 -456.85232 0 Loop time of 4.70268 on 1 procs for 470 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 = -456.852298357 -456.852322071 -456.852322071 Force two-norm initial, final = 0.169483 7.98907e-09 Force max component initial, final = 0.161678 6.44482e-09 Final line search alpha, max atom move = 1 6.44482e-09 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2216 | 4.2216 | 4.2216 | 0.0 | 89.77 Neigh | 0.021241 | 0.021241 | 0.021241 | 0.0 | 0.45 Comm | 0.10398 | 0.10398 | 0.10398 | 0.0 | 2.21 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.02 Other | | 0.3547 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94313 -456.86224 -456.86224 42.765501 255.3259 -53.960147 -73.069252 -456.86224 0 94400 -456.86226 -456.86226 0.30591832 -2.4358999 0.034903161 3.3187517 -456.86226 0 94500 -456.86226 -456.86226 -0.13616083 -0.75354309 -0.48296188 0.82802248 -456.86226 0 94600 -456.86226 -456.86226 -0.47355705 -0.47808618 -0.4355585 -0.50702647 -456.86226 0 94700 -456.86226 -456.86226 0.018923825 0.0084292522 0.043688782 0.004653441 -456.86226 0 94800 -456.86226 -456.86226 2.0053362e-05 4.3598631e-06 3.3236968e-05 2.2563254e-05 -456.86226 0 94838 -456.86226 -456.86226 2.2640573e-07 7.8729389e-07 9.9839721e-08 -2.0791643e-07 -456.86226 0 Loop time of 5.2583 on 1 procs for 525 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 = -456.86223546 -456.862260223 -456.862260223 Force two-norm initial, final = 0.222515 5.21731e-09 Force max component initial, final = 0.208679 1.23215e-09 Final line search alpha, max atom move = 1 1.23215e-09 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5955 | 4.5955 | 4.5955 | 0.0 | 87.40 Neigh | 0.043443 | 0.043443 | 0.043443 | 0.0 | 0.83 Comm | 0.22212 | 0.22212 | 0.22212 | 0.0 | 4.22 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.02 Other | | 0.396 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94838 -456.87192 -456.87192 -19.994473 149.55209 -120.41133 -89.12418 -456.87192 0 94900 -456.87194 -456.87194 -1.7418966 -4.5096822 -3.8609167 3.1449093 -456.87194 0 95000 -456.87194 -456.87194 0.073118309 0.20855072 0.039364533 -0.028560327 -456.87194 0 95100 -456.87194 -456.87194 -0.00054276141 0.023334934 0.016613779 -0.041576997 -456.87194 0 95200 -456.87194 -456.87194 -0.00065084464 0.0029565903 -0.008012229 0.0031031048 -456.87194 0 95300 -456.87194 -456.87194 -2.258972e-07 -3.5864483e-06 -1.9604156e-06 4.8691723e-06 -456.87194 0 95395 -456.87194 -456.87194 -1.3642632e-08 -9.6393236e-09 -2.2021014e-08 -9.2675572e-09 -456.87194 0 Loop time of 5.6535 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 = -456.871917214 -456.871943124 -456.871943124 Force two-norm initial, final = 0.174795 3.07801e-11 Force max component initial, final = 0.122233 1.7999e-11 Final line search alpha, max atom move = 1 1.7999e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8004 | 4.8004 | 4.8004 | 0.0 | 84.91 Neigh | 0.077995 | 0.077995 | 0.077995 | 0.0 | 1.38 Comm | 0.22762 | 0.22762 | 0.22762 | 0.0 | 4.03 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.0216 | 0.0216 | 0.0216 | 0.0 | 0.38 Other | | 0.5257 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95395 -456.88122 -456.88122 -82.388175 150.62059 -236.27707 -161.50804 -456.88122 0 95400 -456.88126 -456.88126 -5.7222721 42.873076 -48.500098 -11.539794 -456.88126 0 95500 -456.88128 -456.88128 -1.3948745 -4.1968558 -2.1752419 2.1874744 -456.88128 0 95600 -456.88128 -456.88128 -0.23569424 1.7959273 -2.0106732 -0.4923368 -456.88128 0 95700 -456.88128 -456.88128 0.033162444 0.17692007 0.036761931 -0.11419466 -456.88128 0 95800 -456.88128 -456.88128 -0.0007697727 -0.00086824693 -0.00067720065 -0.00076387054 -456.88128 0 95900 -456.88128 -456.88128 -8.6095136e-08 5.8517109e-08 2.2436661e-08 -3.3923918e-07 -456.88128 0 96000 -456.88128 -456.88128 1.7327617e-07 2.4065203e-07 1.9063724e-08 2.6011275e-07 -456.88128 0 96042 -456.88128 -456.88128 3.2544195e-09 1.5450752e-09 1.6828144e-09 6.5353688e-09 -456.88128 0 Loop time of 6.55186 on 1 procs for 647 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 = -456.881218564 -456.881283857 -456.881283857 Force two-norm initial, final = 0.266353 1.3494e-11 Force max component initial, final = 0.193113 5.34143e-12 Final line search alpha, max atom move = 1 5.34143e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7926 | 5.7926 | 5.7926 | 0.0 | 88.41 Neigh | 0.090624 | 0.090624 | 0.090624 | 0.0 | 1.38 Comm | 0.16929 | 0.16929 | 0.16929 | 0.0 | 2.58 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.0013506 | 0.0013506 | 0.0013506 | 0.0 | 0.02 Other | | 0.4977 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96042 -456.89022 -456.89022 44.777228 258.68106 -61.124902 -63.224477 -456.89022 0 96100 -456.89024 -456.89024 0.11132896 -0.24067018 1.1813845 -0.60672745 -456.89024 0 96200 -456.89025 -456.89025 0.012376771 0.33795134 0.2204049 -0.52122593 -456.89025 0 96300 -456.89025 -456.89025 0.076124088 -0.2432435 0.15162264 0.31999313 -456.89025 0 96400 -456.89025 -456.89025 0.45432647 0.59155725 0.043948882 0.72747327 -456.89025 0 96438 -456.89025 -456.89025 -0.080465429 -0.059653611 -0.098239456 -0.083503218 -456.89025 0 Loop time of 3.96473 on 1 procs for 396 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 = -456.890223915 -456.890245115 -456.890245115 Force two-norm initial, final = 0.224025 0.000116641 Force max component initial, final = 0.211415 8.02943e-05 Final line search alpha, max atom move = 1 8.02943e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5205 | 3.5205 | 3.5205 | 0.0 | 88.79 Neigh | 0.047195 | 0.047195 | 0.047195 | 0.0 | 1.19 Comm | 0.09872 | 0.09872 | 0.09872 | 0.0 | 2.49 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.02 Other | | 0.2974 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96438 -456.89886 -456.89886 -18.043828 151.65374 -127.65224 -78.132989 -456.89886 0 96500 -456.89889 -456.89889 -1.8119367 -1.6687566 -1.2131999 -2.5538535 -456.89889 0 96600 -456.89889 -456.89889 0.34614915 0.38946797 0.25460014 0.39437936 -456.89889 0 96700 -456.89889 -456.89889 0.071639273 -0.030199205 0.074015995 0.17110103 -456.89889 0 96800 -456.89889 -456.89889 0.00031273881 0.0040280821 -0.0018948719 -0.0011949938 -456.89889 0 96900 -456.89889 -456.89889 -3.6579375e-05 -2.1820281e-05 -4.6565408e-05 -4.1352435e-05 -456.89889 0 97000 -456.89889 -456.89889 1.2590006e-07 3.1606499e-08 2.0613141e-07 1.3996228e-07 -456.89889 0 97100 -456.89889 -456.89889 -4.0524224e-09 -2.1660372e-09 -4.1597844e-09 -5.8314457e-09 -456.89889 0 97165 -456.89889 -456.89889 -7.3506524e-10 -4.9499003e-09 -7.6544784e-11 2.8212493e-09 -456.89889 0 Loop time of 7.29951 on 1 procs for 727 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 = -456.898864154 -456.898886248 -456.898886248 Force two-norm initial, final = 0.17553 5.73759e-12 Force max component initial, final = 0.123946 4.04525e-12 Final line search alpha, max atom move = 1 4.04525e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.287 | 6.287 | 6.287 | 0.0 | 86.13 Neigh | 0.074252 | 0.074252 | 0.074252 | 0.0 | 1.02 Comm | 0.28905 | 0.28905 | 0.28905 | 0.0 | 3.96 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0014818 | 0.0014818 | 0.0014818 | 0.0 | 0.02 Other | | 0.6475 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97165 -456.90696 -456.90696 -16.757722 152.23521 -129.2363 -73.272075 -456.90696 0 97200 -456.90698 -456.90698 2.9731906 0.58584936 -3.1195082 11.453231 -456.90698 0 97300 -456.90698 -456.90698 0.13036507 -0.19893198 0.16037358 0.42965359 -456.90698 0 97400 -456.90698 -456.90698 -0.30057417 -0.52340434 0.040555458 -0.41887364 -456.90698 0 97500 -456.90698 -456.90698 0.19486319 0.29854149 0.071283283 0.21476479 -456.90698 0 97600 -456.90698 -456.90698 0.00058344358 -0.0021197928 0.0065577474 -0.0026876238 -456.90698 0 97636 -456.90698 -456.90698 8.5285762e-05 0.00010729936 0.00013281695 1.5740981e-05 -456.90698 0 Loop time of 4.76484 on 1 procs for 471 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 = -456.906959398 -456.906979898 -456.906979898 Force two-norm initial, final = 0.175084 1.40842e-07 Force max component initial, final = 0.12442 1.08555e-07 Final line search alpha, max atom move = 1 1.08555e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9998 | 3.9998 | 3.9998 | 0.0 | 83.94 Neigh | 0.030731 | 0.030731 | 0.030731 | 0.0 | 0.64 Comm | 0.23526 | 0.23526 | 0.23526 | 0.0 | 4.94 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.02 Other | | 0.498 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97636 -456.91446 -456.91446 -15.448917 152.47559 -130.78547 -68.036876 -456.91446 0 97700 -456.91447 -456.91447 2.5800852 4.1885344 -2.1007024 5.6524237 -456.91447 0 97800 -456.91448 -456.91448 -0.032149662 -0.12199567 0.21246606 -0.18691938 -456.91448 0 97900 -456.91448 -456.91448 0.00067961781 -0.0033333983 -0.00019797697 0.0055702287 -456.91448 0 98000 -456.91448 -456.91448 -0.00036130539 -0.00046413913 -0.00028326265 -0.0003365144 -456.91448 0 98100 -456.91448 -456.91448 3.1837965e-07 3.4763438e-07 2.8351369e-07 3.2399088e-07 -456.91448 0 98200 -456.91448 -456.91448 -4.6120532e-09 7.9309741e-10 2.9446763e-09 -1.7573933e-08 -456.91448 0 98214 -456.91448 -456.91448 -2.3607369e-08 -1.4652526e-08 -2.8584733e-08 -2.7584846e-08 -456.91448 0 Loop time of 5.85204 on 1 procs for 578 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 = -456.914456357 -456.914475196 -456.914475196 Force two-norm initial, final = 0.17442 4.00615e-11 Force max component initial, final = 0.124616 2.33629e-11 Final line search alpha, max atom move = 1 2.33629e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0755 | 5.0755 | 5.0755 | 0.0 | 86.73 Neigh | 0.089082 | 0.089082 | 0.089082 | 0.0 | 1.52 Comm | 0.11246 | 0.11246 | 0.11246 | 0.0 | 1.92 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0012016 | 0.0012016 | 0.0012016 | 0.0 | 0.02 Other | | 0.5735 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98214 -456.9213 -456.9213 -14.037341 152.42899 -132.19753 -62.343479 -456.9213 0 98300 -456.92132 -456.92132 0.46804985 0.58816332 -0.89538182 1.711368 -456.92132 0 98400 -456.92132 -456.92132 -0.33840337 -0.20405649 -0.28024675 -0.53090686 -456.92132 0 98500 -456.92132 -456.92132 0.17028545 0.26681671 0.3039854 -0.059945764 -456.92132 0 98600 -456.92132 -456.92132 0.060964594 0.067003211 0.057849645 0.058040926 -456.92132 0 98700 -456.92132 -456.92132 0.00032912232 0.00046512547 0.00022364956 0.00029859193 -456.92132 0 98800 -456.92132 -456.92132 2.6912254e-09 3.5369088e-09 3.9050668e-10 4.1462608e-09 -456.92132 0 98814 -456.92132 -456.92132 1.1489879e-08 -2.5668844e-08 1.9510242e-09 5.8187456e-08 -456.92132 0 Loop time of 6.07878 on 1 procs for 600 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 = -456.921304117 -456.921321255 -456.921321255 Force two-norm initial, final = 0.173518 5.9216e-11 Force max component initial, final = 0.124577 4.75557e-11 Final line search alpha, max atom move = 1 4.75557e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4128 | 5.4128 | 5.4128 | 0.0 | 89.04 Neigh | 0.028552 | 0.028552 | 0.028552 | 0.0 | 0.47 Comm | 0.19459 | 0.19459 | 0.19459 | 0.0 | 3.20 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0012054 | 0.0012054 | 0.0012054 | 0.0 | 0.02 Other | | 0.4414 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98814 -456.92745 -456.92745 -12.52326 152.0911 -133.46792 -56.192968 -456.92745 0 98900 -456.92747 -456.92747 -1.8099751 -2.812676 -2.6852237 0.067974309 -456.92747 0 99000 -456.92747 -456.92747 -0.13876965 -0.10014865 -0.29711729 -0.019043017 -456.92747 0 99100 -456.92747 -456.92747 -0.021799568 -0.0068451289 -0.015330307 -0.043223268 -456.92747 0 99200 -456.92747 -456.92747 -0.0011732868 -0.0066073704 -0.0059554513 0.0090429611 -456.92747 0 99300 -456.92747 -456.92747 -1.462474e-05 -1.4739214e-05 -1.3798274e-05 -1.5336732e-05 -456.92747 0 99327 -456.92747 -456.92747 -3.0140678e-07 -3.7412688e-07 -4.0907851e-07 -1.2101495e-07 -456.92747 0 Loop time of 5.1871 on 1 procs for 513 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 = -456.927451943 -456.927467382 -456.927467382 Force two-norm initial, final = 0.172402 5.27198e-10 Force max component initial, final = 0.124299 3.34344e-10 Final line search alpha, max atom move = 1 3.34344e-10 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6065 | 4.6065 | 4.6065 | 0.0 | 88.81 Neigh | 0.065836 | 0.065836 | 0.065836 | 0.0 | 1.27 Comm | 0.20817 | 0.20817 | 0.20817 | 0.0 | 4.01 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.02 Other | | 0.3054 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99327 -456.93285 -456.93285 -10.907694 151.45796 -134.59284 -49.588201 -456.93285 0 99400 -456.93286 -456.93286 0.59294485 -0.70815396 1.1031664 1.3838221 -456.93286 0 99500 -456.93286 -456.93286 0.042725469 0.11098688 0.019720908 -0.0025313791 -456.93286 0 99600 -456.93286 -456.93286 0.027623184 0.032258944 0.012772571 0.037838037 -456.93286 0 99700 -456.93286 -456.93286 2.5784076e-05 1.5946529e-05 3.5423565e-05 2.5982134e-05 -456.93286 0 99800 -456.93286 -456.93286 -5.7514419e-07 -8.717636e-07 -1.2125928e-06 3.5892381e-07 -456.93286 0 99857 -456.93286 -456.93286 -2.6260259e-09 -3.9309328e-09 6.7497083e-09 -1.0696853e-08 -456.93286 0 Loop time of 5.33096 on 1 procs for 530 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 = -456.932849512 -456.932863293 -456.932863293 Force two-norm initial, final = 0.171101 1.18619e-11 Force max component initial, final = 0.123781 8.74222e-12 Final line search alpha, max atom move = 1 8.74222e-12 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5649 | 4.5649 | 4.5649 | 0.0 | 85.63 Neigh | 0.045451 | 0.045451 | 0.045451 | 0.0 | 0.85 Comm | 0.12741 | 0.12741 | 0.12741 | 0.0 | 2.39 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.042041 | 0.042041 | 0.042041 | 0.0 | 0.79 Other | | 0.551 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99857 -456.93747 -456.93747 -72.514053 64.410594 -164.01468 -117.93807 -456.93747 0 99900 -456.9375 -456.9375 0.9354463 -0.6388093 -0.7848449 4.2299931 -456.9375 0 100000 -456.9375 -456.9375 -1.5360346 -3.8683119 -1.4037231 0.66393127 -456.9375 0 100100 -456.9375 -456.9375 1.3078871 2.4053003 1.4999161 0.018444794 -456.9375 0 100200 -456.9375 -456.9375 -0.069262132 -0.054818479 0.069858364 -0.22282628 -456.9375 0 100300 -456.9375 -456.9375 0.0064577748 0.0097808144 0.001358862 0.0082336479 -456.9375 0 100400 -456.9375 -456.9375 0.00081118886 0.0014356945 5.8494906e-05 0.0009393772 -456.9375 0 100496 -456.9375 -456.9375 5.0522473e-06 4.4827549e-06 -1.9258669e-06 1.2599854e-05 -456.9375 0 Loop time of 6.41447 on 1 procs for 639 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 = -456.93746809 -456.93749974 -456.93749974 Force two-norm initial, final = 0.174655 1.11295e-08 Force max component initial, final = 0.134042 1.02972e-08 Final line search alpha, max atom move = 1 1.02972e-08 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5884 | 5.5884 | 5.5884 | 0.0 | 87.12 Neigh | 0.11855 | 0.11855 | 0.11855 | 0.0 | 1.85 Comm | 0.17493 | 0.17493 | 0.17493 | 0.0 | 2.73 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.021713 | 0.021713 | 0.021713 | 0.0 | 0.34 Other | | 0.5106 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100496 -456.94147 -456.94147 -8.1642259 148.80053 -137.08041 -36.2128 -456.94147 0 100500 -456.94148 -456.94148 21.838485 -4.9774475 13.607878 56.885024 -456.94148 0 100600 -456.94148 -456.94148 0.66759274 1.9002298 0.16990095 -0.067352472 -456.94148 0 100700 -456.94148 -456.94148 -0.0021070811 -0.0019254513 -0.00015081342 -0.0042449784 -456.94148 0 100800 -456.94148 -456.94148 -0.00026354192 -0.0029199077 8.7861591e-05 0.0020414203 -456.94148 0 100900 -456.94148 -456.94148 -2.7639886e-05 -4.0224795e-05 -3.4814386e-05 -7.8804767e-06 -456.94148 0 101000 -456.94148 -456.94148 1.3607915e-09 9.1907486e-09 -2.9535155e-08 2.4426781e-08 -456.94148 0 101025 -456.94148 -456.94148 3.5040393e-08 4.2051869e-08 1.0169953e-08 5.2899357e-08 -456.94148 0 Loop time of 5.27092 on 1 procs for 529 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 = -456.941473245 -456.941484101 -456.941484101 Force two-norm initial, final = 0.168319 5.62964e-11 Force max component initial, final = 0.121604 4.3231e-11 Final line search alpha, max atom move = 1 4.3231e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5041 | 4.5041 | 4.5041 | 0.0 | 85.45 Neigh | 0.025325 | 0.025325 | 0.025325 | 0.0 | 0.48 Comm | 0.16067 | 0.16067 | 0.16067 | 0.0 | 3.05 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.02 Other | | 0.5795 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101025 -456.94456 -456.94456 -6.2592982 147.26471 -137.75917 -28.283431 -456.94456 0 101100 -456.94457 -456.94457 0.35454403 -1.5201345 0.66376789 1.9199987 -456.94457 0 101200 -456.94457 -456.94457 -0.23197785 -0.74162559 0.36434919 -0.31865715 -456.94457 0 101300 -456.94457 -456.94457 -0.028729333 0.077419709 0.054237963 -0.21784567 -456.94457 0 101400 -456.94457 -456.94457 -0.00018082869 -0.011742969 0.011776835 -0.00057635273 -456.94457 0 101500 -456.94457 -456.94457 1.2397861e-06 2.2050789e-06 1.059791e-06 4.5448854e-07 -456.94457 0 101595 -456.94457 -456.94457 -2.4228484e-09 2.8126798e-08 -5.6265119e-08 2.0869775e-08 -456.94457 0 Loop time of 5.75529 on 1 procs for 570 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 = -456.944563735 -456.944573319 -456.944573319 Force two-norm initial, final = 0.166649 5.52704e-11 Force max component initial, final = 0.120348 4.59836e-11 Final line search alpha, max atom move = 1 4.59836e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9564 | 4.9564 | 4.9564 | 0.0 | 86.12 Neigh | 0.0049431 | 0.0049431 | 0.0049431 | 0.0 | 0.09 Comm | 0.2054 | 0.2054 | 0.2054 | 0.0 | 3.57 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.02 Other | | 0.5872 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101595 -456.94671 -456.94671 -4.260858 145.42646 -138.28 -19.929026 -456.94671 0 101600 -456.94672 -456.94672 -12.362633 -11.140755 -20.247455 -5.699691 -456.94672 0 101700 -456.94672 -456.94672 0.41158894 0.39398606 0.25611783 0.58466292 -456.94672 0 101800 -456.94672 -456.94672 0.54194802 0.35440726 0.18332391 1.0881129 -456.94672 0 101900 -456.94672 -456.94672 0.0011483214 -0.012568815 -0.0074676063 0.023481386 -456.94672 0 101994 -456.94672 -456.94672 0.00033042841 0.00094463596 0.004639996 -0.0045933467 -456.94672 0 Loop time of 3.98767 on 1 procs for 399 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 = -456.946712469 -456.946721022 -456.946721022 Force two-norm initial, final = 0.164952 7.55524e-06 Force max component initial, final = 0.118845 3.79211e-06 Final line search alpha, max atom move = 1 3.79211e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3791 | 3.3791 | 3.3791 | 0.0 | 84.74 Neigh | 0.022091 | 0.022091 | 0.022091 | 0.0 | 0.55 Comm | 0.19419 | 0.19419 | 0.19419 | 0.0 | 4.87 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.00 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.02 Other | | 0.3914 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101994 -456.94808 -456.94808 60.406048 228.81389 -110.6186 63.022853 -456.94808 0 102000 -456.9481 -456.9481 -0.032466611 -4.4159219 0.34806739 3.9704547 -456.9481 0 102100 -456.9481 -456.9481 0.40123068 0.59680114 -0.40260654 1.0094974 -456.9481 0 102200 -456.9481 -456.9481 0.58832291 1.288867 0.029643919 0.44645784 -456.9481 0 102300 -456.9481 -456.9481 0.20539998 0.098297371 0.51363276 0.0042698062 -456.9481 0 102400 -456.9481 -456.9481 -0.64023977 -0.36302106 -1.0434501 -0.5142481 -456.9481 0 102500 -456.9481 -456.9481 0.011565806 0.017724488 0.0039600841 0.013012845 -456.9481 0 102512 -456.9481 -456.9481 -0.0076062105 -0.0045177042 -0.011323085 -0.0069778428 -456.9481 0 Loop time of 5.17635 on 1 procs for 518 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 = -456.948077097 -456.948104453 -456.948104453 Force two-norm initial, final = 0.214587 1.1971e-05 Force max component initial, final = 0.186991 9.2543e-06 Final line search alpha, max atom move = 1 9.2543e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3768 | 4.3768 | 4.3768 | 0.0 | 84.55 Neigh | 0.066202 | 0.066202 | 0.066202 | 0.0 | 1.28 Comm | 0.22036 | 0.22036 | 0.22036 | 0.0 | 4.26 Output | 0.020673 | 0.020673 | 0.020673 | 0.0 | 0.40 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.02 Other | | 0.4913 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102512 -456.94846 -456.94846 -0.78415664 139.86064 -139.03333 -3.1797847 -456.94846 0 102600 -456.94847 -456.94847 0.03765459 -0.17644796 -0.19062845 0.48004018 -456.94847 0 102642 -456.94847 -456.94847 0.00061142224 0.00040458622 0.0053020006 -0.0038723201 -456.94847 0 Loop time of 1.30058 on 1 procs for 130 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 = -456.948464076 -456.94847143 -456.94847143 Force two-norm initial, final = 0.161249 1.64598e-05 Force max component initial, final = 0.1143 4.33329e-06 Final line search alpha, max atom move = 1 4.33329e-06 Iterations, force evaluations = 130 260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2118 | 1.2118 | 1.2118 | 0.0 | 93.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067346 | 0.0067346 | 0.0067346 | 0.0 | 0.52 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.02 Other | | 0.08173 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:17:13 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.56184 3.56184 3.56184 Created orthogonal box = (0 0 0) to (4.36234 2.5186 119.273) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.81645 5.0372 6.16928 Created 116 atoms 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 2 1 29 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff 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) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -455.16629 -455.16629 3530.1918 -3367.815 -3367.815 17326.205 -455.16629 0 100 -455.92918 -455.92918 -281.9852 -136.40808 -171.33529 -538.21224 -455.92918 0 200 -455.94168 -455.94168 30.326756 45.825161 37.543585 7.6115221 -455.94168 0 300 -456.22531 -456.22531 2505.0898 2615.9112 1065.2266 3834.1317 -456.22531 0 400 -456.68239 -456.68239 -1510.4578 -1053.893 -1730.1257 -1747.3548 -456.68239 0 500 -456.92062 -456.92062 935.33043 887.53293 1205.4376 713.02081 -456.92062 0 600 -456.94034 -456.94034 12.180941 44.982704 235.00856 -243.44844 -456.94034 0 700 -456.95566 -456.95566 -472.94688 70.93522 -633.28638 -856.48948 -456.95566 0 800 -456.96592 -456.96592 35.264682 76.981511 4.0469637 24.765571 -456.96592 0 900 -456.97086 -456.97086 139.82056 149.57555 320.11343 -50.2273 -456.97086 0 1000 -456.97821 -456.97821 -18.818122 -48.267675 -7.890143 -0.2965463 -456.97821 0 1100 -456.98005 -456.98005 -12.897928 -244.11257 393.69339 -188.2746 -456.98005 0 1200 -456.98226 -456.98226 -33.10779 -56.449201 -23.566696 -19.307473 -456.98226 0 1300 -456.98262 -456.98262 -23.090844 2.7237555 0.19038777 -72.186677 -456.98262 0 1400 -456.98275 -456.98275 -20.299345 -28.342082 3.8684721 -36.424427 -456.98275 0 1500 -456.98279 -456.98279 1.0758301 -11.284608 19.192155 -4.680056 -456.98279 0 1600 -456.98281 -456.98281 -6.3492365 3.9382267 -12.467781 -10.518155 -456.98281 0 1700 -456.98286 -456.98286 0.22170329 3.0590682 -1.8919138 -0.50204449 -456.98286 0 1800 -456.98286 -456.98286 -0.79661918 -1.3277651 -0.23584637 -0.82624609 -456.98286 0 1900 -456.98286 -456.98286 0.17870209 0.091395276 0.14065504 0.30405595 -456.98286 0 2000 -456.98286 -456.98286 -0.10557025 0.54769734 0.32204464 -1.1864527 -456.98286 0 2100 -456.98286 -456.98286 -0.23091037 -0.20446039 -0.28870176 -0.19956897 -456.98286 0 2200 -456.98286 -456.98286 -0.037707644 -0.070292537 -0.0058082439 -0.03702215 -456.98286 0 2287 -456.98286 -456.98286 0.0053331241 0.0030949609 0.0071289284 0.0057754829 -456.98286 0 Loop time of 27.8918 on 1 procs for 2287 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 = -455.166286211 -456.98285967 -456.98285967 Force two-norm initial, final = 16.3186 1.03854e-05 Force max component initial, final = 14.1714 5.81313e-06 Final line search alpha, max atom move = 1 5.81313e-06 Iterations, force evaluations = 2287 4573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.888 | 19.888 | 19.888 | 0.0 | 71.30 Neigh | 4.9529 | 4.9529 | 4.9529 | 0.0 | 17.76 Comm | 1.1768 | 1.1768 | 1.1768 | 0.0 | 4.22 Output | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.873 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4819 ave 4819 max 4819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 1006 Dangerous builds = 591 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 : 2287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2287 -455.04831 -455.04831 4017.935 4012.1633 -10501.085 18542.727 -455.04831 0 2300 -455.77644 -455.77644 -884.95935 -190.1424 -1137.5176 -1327.2181 -455.77644 0 2400 -456.70205 -456.70205 2518.8508 992.85729 5149.4708 1414.2243 -456.70205 0 2500 -456.93952 -456.93952 -223.60449 250.77232 -652.63952 -268.94626 -456.93952 0 2600 -456.96231 -456.96231 -223.6143 -30.349777 -477.60165 -162.89146 -456.96231 0 2700 -456.9657 -456.9657 21.442726 41.13573 15.842505 7.3499433 -456.9657 0 2800 -456.9673 -456.9673 -0.64413757 85.678188 -68.219129 -19.391472 -456.9673 0 2900 -456.96779 -456.96779 1.3716011 4.2906 13.195128 -13.370924 -456.96779 0 3000 -456.96802 -456.96802 -3.7779825 1.8976611 19.223231 -32.45484 -456.96802 0 3100 -456.96813 -456.96813 7.5239067 56.966693 -17.331333 -17.06364 -456.96813 0 3200 -456.96829 -456.96829 2.7929151 7.4624043 3.4424594 -2.5261183 -456.96829 0 3300 -456.96831 -456.96831 -8.6319186 -11.294294 -21.683835 7.0823729 -456.96831 0 3400 -456.96833 -456.96833 1.1245549 0.29207764 1.9630444 1.1185425 -456.96833 0 3500 -456.96833 -456.96833 -2.4201167 -11.583277 0.39406258 3.9288641 -456.96833 0 3600 -456.96833 -456.96833 -0.40116331 -0.099819636 -1.1676127 0.063942435 -456.96833 0 3700 -456.96833 -456.96833 0.11528189 0.90474016 -0.063773258 -0.49512122 -456.96833 0 3800 -456.96834 -456.96834 -0.20048057 2.4301336 -5.0494573 2.017882 -456.96834 0 3900 -456.96834 -456.96834 -4.9309516 -4.2407505 -5.7425392 -4.8095649 -456.96834 0 4000 -456.96834 -456.96834 -0.067016206 0.57883602 -0.31004505 -0.46983959 -456.96834 0 4100 -456.96834 -456.96834 -0.080385629 -0.05084081 -0.097811182 -0.092504896 -456.96834 0 4200 -456.96834 -456.96834 -0.00065861688 -0.00018971316 0.0038307977 -0.0056169352 -456.96834 0 4254 -456.96834 -456.96834 -0.038999789 -0.025394132 -0.030824497 -0.060780738 -456.96834 0 Loop time of 22.1615 on 1 procs for 1967 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 = -455.048307249 -456.968336999 -456.968336999 Force two-norm initial, final = 19.1691 5.99025e-05 Force max component initial, final = 15.1631 4.97003e-05 Final line search alpha, max atom move = 1 4.97003e-05 Iterations, force evaluations = 1967 3933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.936 | 16.936 | 16.936 | 0.0 | 76.42 Neigh | 2.6752 | 2.6752 | 2.6752 | 0.0 | 12.07 Comm | 0.94417 | 0.94417 | 0.94417 | 0.0 | 4.26 Output | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.606 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 526 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4254 -456.59137 -456.59137 34.401059 -5833.7668 3917.651 2019.319 -456.59137 0 4300 -456.6172 -456.6172 -105.37482 -174.87823 -45.008314 -96.237922 -456.6172 0 4400 -456.61748 -456.61748 27.642207 21.862508 53.071302 7.9928111 -456.61748 0 4500 -456.61749 -456.61749 -0.26589973 -1.7044306 -1.5158214 2.4225529 -456.61749 0 4600 -456.61749 -456.61749 0.25403641 0.0089496829 -0.23920776 0.9923673 -456.61749 0 4700 -456.61749 -456.61749 0.88946434 0.66725484 1.4741581 0.52698009 -456.61749 0 4800 -456.61749 -456.61749 -0.0037683688 -0.0036243158 -0.0043265266 -0.0033542641 -456.61749 0 4900 -456.61749 -456.61749 -3.7219115e-07 3.7456664e-06 4.8403322e-06 -9.702572e-06 -456.61749 0 5000 -456.61749 -456.61749 7.8462638e-08 5.8901709e-08 -2.5987894e-08 2.024741e-07 -456.61749 0 5087 -456.61749 -456.61749 -3.1022492e-09 3.6769249e-09 6.1092435e-09 -1.9092916e-08 -456.61749 0 Loop time of 8.85192 on 1 procs for 833 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 = -456.591365033 -456.617486319 -456.617486319 Force two-norm initial, final = 6.04534 2.52468e-11 Force max component initial, final = 4.77041 1.56047e-11 Final line search alpha, max atom move = 1 1.56047e-11 Iterations, force evaluations = 833 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1938 | 7.1938 | 7.1938 | 0.0 | 81.27 Neigh | 0.38372 | 0.38372 | 0.38372 | 0.0 | 4.33 Comm | 0.47179 | 0.47179 | 0.47179 | 0.0 | 5.33 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.022084 | 0.022084 | 0.022084 | 0.0 | 0.25 Other | | 0.7802 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5087 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5087 -456.61741 -456.61741 0.36562691 2.0273786 -0.2501274 -0.68037052 -456.61741 0 Loop time of 1.19209e-06 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 | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 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 : 5087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5087 -456.61741 -456.61741 0.36562691 2.0273786 -0.2501274 -0.68037052 -456.61741 0 5100 -456.61741 -456.61741 0.13515292 0.076055192 0.088969952 0.24043361 -456.61741 0 5200 -456.61741 -456.61741 0.0029110712 -0.0036429767 -0.0079074711 0.020283661 -456.61741 0 5288 -456.61741 -456.61741 0.00039660672 4.1532059e-05 0.00080229513 0.00034599298 -456.61741 0 Loop time of 1.95649 on 1 procs for 201 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 = -456.61741301 -456.617413055 -456.617413055 Force two-norm initial, final = 0.00214042 7.38327e-07 Force max component initial, final = 0.0016579 6.56083e-07 Final line search alpha, max atom move = 1 6.56083e-07 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.737 | 1.737 | 1.737 | 0.0 | 88.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089786 | 0.089786 | 0.089786 | 0.0 | 4.59 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.02 Other | | 0.1292 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5288 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5288 -456.61755 -456.61755 -63.377062 -109.69653 -1.1972706 -79.237384 -456.61755 0 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 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 : 5288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5288 -456.61755 -456.61755 -63.377062 -109.69653 -1.1972706 -79.237384 -456.61755 0 5300 -456.61756 -456.61756 17.526397 -5.3841866 54.028056 3.9353214 -456.61756 0 5400 -456.61756 -456.61756 3.6668182 3.6869563 6.6894381 0.62406006 -456.61756 0 5500 -456.61757 -456.61757 0.86079217 1.1495134 0.94645934 0.4864038 -456.61757 0 5600 -456.61757 -456.61757 0.0015826446 0.0057860365 0.0058429362 -0.0068810389 -456.61757 0 5637 -456.61757 -456.61757 -0.0030033074 -0.0020266057 -0.005312798 -0.0016705186 -456.61757 0 Loop time of 3.52782 on 1 procs for 349 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 = -456.617549885 -456.617565206 -456.617565206 Force two-norm initial, final = 0.111274 4.86719e-06 Force max component initial, final = 0.0897052 4.34435e-06 Final line search alpha, max atom move = 1 4.34435e-06 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1882 | 3.1882 | 3.1882 | 0.0 | 90.37 Neigh | 0.024531 | 0.024531 | 0.024531 | 0.0 | 0.70 Comm | 0.060838 | 0.060838 | 0.060838 | 0.0 | 1.72 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.02 Other | | 0.2535 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5637 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5637 -456.61745 -456.61745 0.20078696 -1.5838321 0.71701235 1.4691806 -456.61745 0 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 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 : 5637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5637 -456.61745 -456.61745 0.20078696 -1.5838321 0.71701235 1.4691806 -456.61745 0 5700 -456.61745 -456.61745 -0.14710286 0.053761977 -0.13492723 -0.36014332 -456.61745 0 5800 -456.61745 -456.61745 -0.0079377358 -0.014946678 0.0074261002 -0.016292629 -456.61745 0 5808 -456.61745 -456.61745 -0.00044446652 -0.00059777333 -0.0008682424 0.00013261617 -456.61745 0 Loop time of 1.67537 on 1 procs for 171 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 = -456.617453542 -456.617453559 -456.617453559 Force two-norm initial, final = 0.00198937 1.23828e-06 Force max component initial, final = 0.00129515 7.09987e-07 Final line search alpha, max atom move = 1 7.09987e-07 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5588 | 1.5588 | 1.5588 | 0.0 | 93.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029544 | 0.029544 | 0.029544 | 0.0 | 1.76 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.02 Other | | 0.08655 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5808 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5808 -456.6174 -456.6174 63.273276 111.47247 0.48398833 77.863365 -456.6174 0 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 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 : 5808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5808 -456.6174 -456.6174 63.273276 111.47247 0.48398833 77.863365 -456.6174 0 5900 -456.61741 -456.61741 -0.56257739 -1.8638156 -0.0040594659 0.18014293 -456.61741 0 6000 -456.61741 -456.61741 -2.4724817 -1.5978161 -1.2883035 -4.5313255 -456.61741 0 6100 -456.61741 -456.61741 -0.79489057 0.069461496 -0.14357836 -2.3105549 -456.61741 0 6200 -456.61741 -456.61741 -0.38378321 -0.66668276 -0.56411981 0.079452946 -456.61741 0 6300 -456.61741 -456.61741 0.12838974 0.40087226 0.36617004 -0.38187308 -456.61741 0 6400 -456.61741 -456.61741 -0.0058646827 -0.0059407037 -0.0060384352 -0.0056149094 -456.61741 0 6500 -456.61741 -456.61741 0.00058517225 7.9874547e-05 0.0001544953 0.0015211469 -456.61741 0 6600 -456.61741 -456.61741 -9.1840355e-08 -1.4547847e-08 -1.8788899e-07 -7.308423e-08 -456.61741 0 6700 -456.61741 -456.61741 -6.3104371e-09 -1.6456026e-09 -1.5918667e-08 -1.367042e-09 -456.61741 0 6716 -456.61741 -456.61741 4.4422003e-09 3.0281026e-09 6.848731e-09 3.4497672e-09 -456.61741 0 Loop time of 9.07311 on 1 procs for 908 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 = -456.617398448 -456.617413056 -456.617413056 Force two-norm initial, final = 0.111747 7.40309e-12 Force max component initial, final = 0.0911543 5.6007e-12 Final line search alpha, max atom move = 1 5.6007e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9332 | 7.9332 | 7.9332 | 0.0 | 87.44 Neigh | 0.066525 | 0.066525 | 0.066525 | 0.0 | 0.73 Comm | 0.26148 | 0.26148 | 0.26148 | 0.0 | 2.88 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0018139 | 0.0018139 | 0.0018139 | 0.0 | 0.02 Other | | 0.8098 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6716 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6716 -456.61743 -456.61743 -0.15039718 -1.1927539 0.24378665 0.49777572 -456.61743 0 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 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 : 6716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6716 -456.61743 -456.61743 -0.15039718 -1.1927539 0.24378665 0.49777572 -456.61743 0 6800 -456.61743 -456.61743 -0.0057173375 -0.020760573 -0.012261583 0.015870144 -456.61743 0 6900 -456.61743 -456.61743 0.0002288898 0.00022887254 0.001567853 -0.0011100561 -456.61743 0 6926 -456.61743 -456.61743 -0.00029751786 -0.00031562637 -0.00020081946 -0.00037610776 -456.61743 0 Loop time of 2.04945 on 1 procs for 210 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 = -456.617433543 -456.617433555 -456.617433555 Force two-norm initial, final = 0.00123886 4.77943e-07 Force max component initial, final = 0.000975384 3.07565e-07 Final line search alpha, max atom move = 1 3.07565e-07 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7405 | 1.7405 | 1.7405 | 0.0 | 84.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064517 | 0.064517 | 0.064517 | 0.0 | 3.15 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.02 Other | | 0.2439 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6926 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6926 -456.61742 -456.61742 0.0830054 0.55128902 -0.092409082 -0.20986374 -456.61742 0 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 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 : 6926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6926 -456.61742 -456.61742 0.0830054 0.55128902 -0.092409082 -0.20986374 -456.61742 0 6956 -456.61742 -456.61742 -0.0047622967 -0.0091277207 -0.00071986309 -0.0044393064 -456.61742 0 Loop time of 0.326565 on 1 procs for 30 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 = -456.617419269 -456.617419272 -456.617419272 Force two-norm initial, final = 0.000576071 2.06358e-05 Force max component initial, final = 0.000450821 7.46427e-06 Final line search alpha, max atom move = 1 7.46427e-06 Iterations, force evaluations = 30 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32029 | 0.32029 | 0.32029 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015392 | 0.0015392 | 0.0015392 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.02 Other | | 0.004671 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6956 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6956 -456.61741 -456.61741 0.062362895 0.63185236 -0.15217686 -0.29258681 -456.61741 0 Loop time of 1.19209e-06 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 | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 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 : 6956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6956 -456.61741 -456.61741 0.062362895 0.63185236 -0.15217686 -0.29258681 -456.61741 0 7000 -456.61741 -456.61741 0.070792953 -0.00043802795 0.065830978 0.14698591 -456.61741 0 7056 -456.61741 -456.61741 0.073164083 0.061891333 0.085542874 0.072058042 -456.61741 0 Loop time of 1.01014 on 1 procs for 100 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 = -456.617413052 -456.617413055 -456.617413055 Force two-norm initial, final = 0.000662631 0.000119687 Force max component initial, final = 0.000516702 6.99534e-05 Final line search alpha, max atom move = 1 6.99534e-05 Iterations, force evaluations = 100 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86861 | 0.86861 | 0.86861 | 0.0 | 85.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025755 | 0.025755 | 0.025755 | 0.0 | 2.55 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Other | | 0.1155 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7056 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7056 -456.61741 -456.61741 0.12411398 0.79224419 -0.12516305 -0.2947392 -456.61741 0 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 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 : 7056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7056 -456.61741 -456.61741 0.12411398 0.79224419 -0.12516305 -0.2947392 -456.61741 0 7091 -456.61741 -456.61741 -0.023351874 -0.065073284 -0.05376404 0.048781703 -456.61741 0 Loop time of 0.351184 on 1 procs for 35 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 = -456.6174149 -456.617414903 -456.617414903 Force two-norm initial, final = 0.000770457 8.95108e-05 Force max component initial, final = 0.000647864 5.32142e-05 Final line search alpha, max atom move = 1 5.32142e-05 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32343 | 0.32343 | 0.32343 | 0.0 | 92.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00178 | 0.00178 | 0.00178 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Other | | 0.0259 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7091 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7091 -456.61741 -456.61741 -0.046801323 -0.44144151 0.059009592 0.24202795 -456.61741 0 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 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 : 7091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7091 -456.61741 -456.61741 -0.046801323 -0.44144151 0.059009592 0.24202795 -456.61741 0 7100 -456.61741 -456.61741 0.042835253 0.055341203 0.0097630054 0.063401552 -456.61741 0 7200 -456.61741 -456.61741 -3.9236684e-05 -3.8276957e-05 -9.0264393e-05 1.0831298e-05 -456.61741 0 7243 -456.61741 -456.61741 -3.4774954e-05 0.00015992239 0.00011723512 -0.00038148237 -456.61741 0 Loop time of 1.48348 on 1 procs for 152 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 = -456.61741297 -456.617412972 -456.617412972 Force two-norm initial, final = 0.000444069 3.55021e-07 Force max component initial, final = 0.000360992 3.1196e-07 Final line search alpha, max atom move = 1 3.1196e-07 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2773 | 1.2773 | 1.2773 | 0.0 | 86.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081203 | 0.081203 | 0.081203 | 0.0 | 5.47 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Modify | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.02 Other | | 0.1246 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7243 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7243 -456.61741 -456.61741 -0.027527117 -0.35386914 0.098081212 0.17320658 -456.61741 0 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 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 : 7243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7243 -456.61741 -456.61741 -0.027527117 -0.35386914 0.098081212 0.17320658 -456.61741 0 7300 -456.61741 -456.61741 0.014765962 -0.017599132 0.04117321 0.020723808 -456.61741 0 7344 -456.61741 -456.61741 0.00066719139 0.013391117 -0.0086890835 -0.0027004592 -456.61741 0 Loop time of 0.961616 on 1 procs for 101 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.617413055 -456.617413056 -456.617413056 Force two-norm initial, final = 0.00036715 1.33649e-05 Force max component initial, final = 0.000289379 1.09507e-05 Final line search alpha, max atom move = 1 1.09507e-05 Iterations, force evaluations = 101 202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8387 | 0.8387 | 0.8387 | 0.0 | 87.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046612 | 0.046612 | 0.046612 | 0.0 | 4.85 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Other | | 0.07606 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7344 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7344 -456.61741 -456.61741 0.01491981 0.18760731 -0.055815668 -0.087032215 -456.61741 0 Loop time of 1.90735e-06 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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 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 : 7344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7344 -456.61741 -456.61741 0.01491981 0.18760731 -0.055815668 -0.087032215 -456.61741 0 7400 -456.61741 -456.61741 -0.0057601112 0.0050992915 -0.017809685 -0.0045699399 -456.61741 0 7500 -456.61741 -456.61741 -4.9998821e-08 -1.3585563e-06 1.7392305e-06 -5.3067064e-07 -456.61741 0 7573 -456.61741 -456.61741 -4.6875602e-09 -1.4947774e-08 -4.6907966e-09 5.5758903e-09 -456.61741 0 Loop time of 2.33299 on 1 procs for 229 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 = -456.617412762 -456.617412762 -456.617412762 Force two-norm initial, final = 0.00019194 2.44547e-11 Force max component initial, final = 0.000153417 1.22237e-11 Final line search alpha, max atom move = 1 1.22237e-11 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8735 | 1.8735 | 1.8735 | 0.0 | 80.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16938 | 0.16938 | 0.16938 | 0.0 | 7.26 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.02 Other | | 0.2896 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7573 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7573 -456.61741 -456.61741 0.013241691 0.17980199 -0.050829676 -0.089247237 -456.61741 0 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 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 : 7573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7573 -456.61741 -456.61741 0.013241691 0.17980199 -0.050829676 -0.089247237 -456.61741 0 7600 -456.61741 -456.61741 -0.00034152361 0.00086831354 -0.00074053215 -0.0011523522 -456.61741 0 7700 -456.61741 -456.61741 -1.9376161e-05 -3.1804216e-05 -6.0343767e-06 -2.0289889e-05 -456.61741 0 7800 -456.61741 -456.61741 4.9462917e-08 2.9363599e-08 1.0794896e-07 1.1076195e-08 -456.61741 0 7834 -456.61741 -456.61741 -5.5666387e-09 -6.7273047e-09 -3.4861414e-09 -6.4864701e-09 -456.61741 0 Loop time of 2.52667 on 1 procs for 261 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 = -456.617412972 -456.617412972 -456.617412972 Force two-norm initial, final = 0.000186663 2.70176e-11 Force max component initial, final = 0.000147035 6.53452e-12 Final line search alpha, max atom move = 1 6.53452e-12 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1505 | 2.1505 | 2.1505 | 0.0 | 85.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074415 | 0.074415 | 0.074415 | 0.0 | 2.95 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.02 Other | | 0.3012 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7834 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7834 -456.61741 -456.61741 -0.0064942431 -0.090600592 0.025878688 0.045239175 -456.61741 0 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 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 : 7834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7834 -456.61741 -456.61741 -0.0064942431 -0.090600592 0.025878688 0.045239175 -456.61741 0 7900 -456.61741 -456.61741 -2.5815798e-05 -0.00012743049 0.00011953395 -6.9550848e-05 -456.61741 0 7992 -456.61741 -456.61741 1.7308444e-08 1.573231e-07 -1.6624955e-07 6.0851781e-08 -456.61741 0 Loop time of 1.58453 on 1 procs for 158 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 = -456.617412804 -456.617412804 -456.617412804 Force two-norm initial, final = 9.40842e-05 5.25267e-10 Force max component initial, final = 7.40894e-05 1.35952e-10 Final line search alpha, max atom move = 1 1.35952e-10 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.357 | 1.357 | 1.357 | 0.0 | 85.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044918 | 0.044918 | 0.044918 | 0.0 | 2.83 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.02 Other | | 0.1823 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7992 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7992 -456.61741 -456.61741 -0.0067469453 -0.089203986 0.024952753 0.044010397 -456.61741 0 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 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 : 7992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7992 -456.61741 -456.61741 -0.0067469453 -0.089203986 0.024952753 0.044010397 -456.61741 0 8000 -456.61741 -456.61741 -0.0030658017 0.035774667 -0.051856186 0.0068841133 -456.61741 0 8100 -456.61741 -456.61741 -2.8164805e-06 -5.7302365e-06 -3.7195051e-06 1.0003e-06 -456.61741 0 8192 -456.61741 -456.61741 2.8333751e-08 1.4495251e-08 2.0466328e-08 5.0039675e-08 -456.61741 0 Loop time of 1.9595 on 1 procs for 200 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 = -456.617412762 -456.617412762 -456.617412762 Force two-norm initial, final = 9.25837e-05 4.61745e-11 Force max component initial, final = 7.29473e-05 4.09203e-11 Final line search alpha, max atom move = 1 4.09203e-11 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6599 | 1.6599 | 1.6599 | 0.0 | 84.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048084 | 0.048084 | 0.048084 | 0.0 | 2.45 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.02 Other | | 0.251 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8192 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8192 -456.61741 -456.61741 -0.006999666 -0.087807674 0.024027163 0.042781512 -456.61741 0 Loop time of 1.90735e-06 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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 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 : 8192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8192 -456.61741 -456.61741 -0.006999666 -0.087807674 0.024027163 0.042781512 -456.61741 0 8200 -456.61741 -456.61741 -0.019337988 0.015552955 -0.062053713 -0.011513207 -456.61741 0 8240 -456.61741 -456.61741 1.6150766e-05 -0.00040843312 -0.0059396084 0.0063964938 -456.61741 0 Loop time of 0.496957 on 1 procs for 48 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 = -456.617412846 -456.617412846 -456.617412846 Force two-norm initial, final = 9.10918e-05 7.38499e-06 Force max component initial, final = 7.18054e-05 5.23078e-06 Final line search alpha, max atom move = 1 5.23078e-06 Iterations, force evaluations = 48 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44619 | 0.44619 | 0.44619 | 0.0 | 89.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002598 | 0.002598 | 0.002598 | 0.0 | 0.52 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Other | | 0.04804 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8240 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8240 -456.61741 -456.61741 0.0035476496 0.043320524 -0.017837224 -0.014840352 -456.61741 0 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 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 : 8240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8240 -456.61741 -456.61741 0.0035476496 0.043320524 -0.017837224 -0.014840352 -456.61741 0 8249 -456.61741 -456.61741 -5.8282477e-06 -0.00055646329 0.00060202734 -6.30488e-05 -456.61741 0 Loop time of 0.076293 on 1 procs for 9 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 = -456.617412788 -456.617412788 -456.617412788 Force two-norm initial, final = 4.46497e-05 3.28655e-06 Force max component initial, final = 3.54257e-05 1.32223e-06 Final line search alpha, max atom move = 1 1.32223e-06 Iterations, force evaluations = 9 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054024 | 0.054024 | 0.054024 | 0.0 | 70.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Other | | 0.02178 | | | 28.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8249 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8249 -456.61741 -456.61741 0.0034624928 0.04352157 -0.011527006 -0.021607086 -456.61741 0 Loop time of 2.14577e-06 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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 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 : 8249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8249 -456.61741 -456.61741 0.0034624928 0.04352157 -0.011527006 -0.021607086 -456.61741 0 8300 -456.61741 -456.61741 -3.2770448e-05 -3.5099167e-05 -2.4357977e-05 -3.88542e-05 -456.61741 0 8400 -456.61741 -456.61741 -1.0910394e-08 -1.0011359e-07 1.1854238e-07 -5.1159967e-08 -456.61741 0 8500 -456.61741 -456.61741 2.4628904e-09 5.163058e-08 -3.1640785e-08 -1.2601124e-08 -456.61741 0 8561 -456.61741 -456.61741 1.6997705e-08 3.8693109e-08 2.4583522e-08 -1.2283516e-08 -456.61741 0 Loop time of 3.08774 on 1 procs for 312 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 = -456.617412762 -456.617412762 -456.617412762 Force two-norm initial, final = 4.52351e-05 3.99979e-11 Force max component initial, final = 3.55901e-05 3.16416e-11 Final line search alpha, max atom move = 1 3.16416e-11 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7955 | 2.7955 | 2.7955 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057242 | 0.057242 | 0.057242 | 0.0 | 1.85 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.02 Other | | 0.2342 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8561 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8561 -456.61741 -456.61741 0.003405151 0.044427215 -0.012360472 -0.02185129 -456.61741 0 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 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 : 8561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8561 -456.61741 -456.61741 0.003405151 0.044427215 -0.012360472 -0.02185129 -456.61741 0 8600 -456.61741 -456.61741 0.00021586631 -0.0021652573 0.0025566705 0.00025618564 -456.61741 0 8660 -456.61741 -456.61741 2.6534409e-07 1.977858e-06 8.0958044e-07 -1.9914062e-06 -456.61741 0 Loop time of 0.967124 on 1 procs for 99 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 = -456.617412767 -456.617412767 -456.617412767 Force two-norm initial, final = 4.61047e-05 2.86611e-09 Force max component initial, final = 3.63307e-05 1.62849e-09 Final line search alpha, max atom move = 1 1.62849e-09 Iterations, force evaluations = 99 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82344 | 0.82344 | 0.82344 | 0.0 | 85.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025479 | 0.025479 | 0.025479 | 0.0 | 2.63 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Other | | 0.118 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8660 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8660 -456.61741 -456.61741 -0.0016943885 -0.022255334 0.0062100484 0.01096212 -456.61741 0 Loop time of 1.90735e-06 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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 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 : 8660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8660 -456.61741 -456.61741 -0.0016943885 -0.022255334 0.0062100484 0.01096212 -456.61741 0 8700 -456.61741 -456.61741 -0.00055960346 -0.00072722476 -0.00070808542 -0.00024350019 -456.61741 0 8800 -456.61741 -456.61741 9.9992357e-08 5.842813e-08 1.0042466e-07 1.4112428e-07 -456.61741 0 8801 -456.61741 -456.61741 -7.7995331e-08 2.2566566e-08 -3.0165475e-08 -2.2638708e-07 -456.61741 0 Loop time of 1.38862 on 1 procs for 141 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 = -456.61741276 -456.61741276 -456.61741276 Force two-norm initial, final = 2.30974e-05 2.4012e-10 Force max component initial, final = 1.81995e-05 1.8513e-10 Final line search alpha, max atom move = 1 1.8513e-10 Iterations, force evaluations = 141 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2396 | 1.2396 | 1.2396 | 0.0 | 89.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048059 | 0.048059 | 0.048059 | 0.0 | 3.46 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.02 Other | | 0.1006 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8801 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8801 -456.61741 -456.61741 -0.0017105276 -0.022170011 0.0061513479 0.010887081 -456.61741 0 Loop time of 1.19209e-06 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 | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 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 : 8801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8801 -456.61741 -456.61741 -0.0017105276 -0.022170011 0.0061513479 0.010887081 -456.61741 0 8900 -456.61741 -456.61741 -3.5250616e-07 -4.9708752e-06 3.6888999e-06 2.2445678e-07 -456.61741 0 9000 -456.61741 -456.61741 -5.6859667e-09 -1.0915576e-08 -4.2711111e-09 -1.8712125e-09 -456.61741 0 9005 -456.61741 -456.61741 2.1169297e-09 2.0440834e-09 1.2894145e-09 3.0172913e-09 -456.61741 0 Loop time of 2.02672 on 1 procs for 204 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 = -456.617412762 -456.617412762 -456.617412762 Force two-norm initial, final = 2.30057e-05 4.51971e-12 Force max component initial, final = 1.81297e-05 2.46741e-12 Final line search alpha, max atom move = 1 2.46741e-12 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7289 | 1.7289 | 1.7289 | 0.0 | 85.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072245 | 0.072245 | 0.072245 | 0.0 | 3.56 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.02 Other | | 0.2251 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:01:38 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.56184 3.56184 3.56184 Created orthogonal box = (0 0 0) to (4.36234 2.5186 119.273) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.81645 5.0372 6.16928 Created 116 atoms 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 2 1 29 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff 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) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -455.16629 -455.16629 3530.1918 -3367.815 -3367.815 17326.205 -455.16629 0 100 -455.92918 -455.92918 -281.9852 -136.40808 -171.33529 -538.21224 -455.92918 0 200 -455.94168 -455.94168 30.326756 45.825161 37.543585 7.6115221 -455.94168 0 300 -456.22531 -456.22531 2505.0898 2615.9112 1065.2266 3834.1317 -456.22531 0 400 -456.68239 -456.68239 -1510.4578 -1053.893 -1730.1257 -1747.3548 -456.68239 0 500 -456.92062 -456.92062 935.33043 887.53293 1205.4376 713.02081 -456.92062 0 600 -456.94034 -456.94034 12.180941 44.982704 235.00856 -243.44844 -456.94034 0 700 -456.95566 -456.95566 -472.94688 70.93522 -633.28638 -856.48948 -456.95566 0 800 -456.96592 -456.96592 35.264682 76.981511 4.0469637 24.765571 -456.96592 0 900 -456.97086 -456.97086 139.82056 149.57555 320.11343 -50.2273 -456.97086 0 1000 -456.97821 -456.97821 -18.818122 -48.267675 -7.890143 -0.2965463 -456.97821 0 1100 -456.98005 -456.98005 -12.897928 -244.11257 393.69339 -188.2746 -456.98005 0 1200 -456.98226 -456.98226 -33.10779 -56.449201 -23.566696 -19.307473 -456.98226 0 1300 -456.98262 -456.98262 -23.090844 2.7237555 0.19038777 -72.186677 -456.98262 0 1400 -456.98275 -456.98275 -20.299345 -28.342082 3.8684721 -36.424427 -456.98275 0 1500 -456.98279 -456.98279 1.0758301 -11.284608 19.192155 -4.680056 -456.98279 0 1600 -456.98281 -456.98281 -6.3492365 3.9382267 -12.467781 -10.518155 -456.98281 0 1700 -456.98286 -456.98286 0.22170329 3.0590682 -1.8919138 -0.50204449 -456.98286 0 1800 -456.98286 -456.98286 -0.79661918 -1.3277651 -0.23584637 -0.82624609 -456.98286 0 1900 -456.98286 -456.98286 0.17870209 0.091395276 0.14065504 0.30405595 -456.98286 0 2000 -456.98286 -456.98286 -0.10557025 0.54769734 0.32204464 -1.1864527 -456.98286 0 2100 -456.98286 -456.98286 -0.23091037 -0.20446039 -0.28870176 -0.19956897 -456.98286 0 2200 -456.98286 -456.98286 -0.037707644 -0.070292537 -0.0058082439 -0.03702215 -456.98286 0 2287 -456.98286 -456.98286 0.0053331241 0.0030949609 0.0071289284 0.0057754829 -456.98286 0 Loop time of 28.255 on 1 procs for 2287 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 = -455.166286211 -456.98285967 -456.98285967 Force two-norm initial, final = 16.3186 1.03854e-05 Force max component initial, final = 14.1714 5.81313e-06 Final line search alpha, max atom move = 1 5.81313e-06 Iterations, force evaluations = 2287 4573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.922 | 19.922 | 19.922 | 0.0 | 70.51 Neigh | 5.1492 | 5.1492 | 5.1492 | 0.0 | 18.22 Comm | 1.1567 | 1.1567 | 1.1567 | 0.0 | 4.09 Output | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.026 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4819 ave 4819 max 4819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 1006 Dangerous builds = 591 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 : 2287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2287 -455.04831 -455.04831 4017.935 4012.1633 -10501.085 18542.727 -455.04831 0 2300 -455.77644 -455.77644 -884.95935 -190.1424 -1137.5176 -1327.2181 -455.77644 0 2400 -456.70205 -456.70205 2518.8508 992.85729 5149.4708 1414.2243 -456.70205 0 2500 -456.93952 -456.93952 -223.60449 250.77232 -652.63952 -268.94626 -456.93952 0 2600 -456.96231 -456.96231 -223.6143 -30.349777 -477.60165 -162.89146 -456.96231 0 2700 -456.9657 -456.9657 21.442726 41.13573 15.842505 7.3499433 -456.9657 0 2800 -456.9673 -456.9673 -0.64413757 85.678188 -68.219129 -19.391472 -456.9673 0 2900 -456.96779 -456.96779 1.3716011 4.2906 13.195128 -13.370924 -456.96779 0 3000 -456.96802 -456.96802 -3.7779825 1.8976611 19.223231 -32.45484 -456.96802 0 3100 -456.96813 -456.96813 7.5239067 56.966693 -17.331333 -17.06364 -456.96813 0 3200 -456.96829 -456.96829 2.7929151 7.4624043 3.4424594 -2.5261183 -456.96829 0 3300 -456.96831 -456.96831 -8.6319186 -11.294294 -21.683835 7.0823729 -456.96831 0 3400 -456.96833 -456.96833 1.1245549 0.29207764 1.9630444 1.1185425 -456.96833 0 3500 -456.96833 -456.96833 -2.4201167 -11.583277 0.39406258 3.9288641 -456.96833 0 3600 -456.96833 -456.96833 -0.40116331 -0.099819636 -1.1676127 0.063942435 -456.96833 0 3700 -456.96833 -456.96833 0.11528189 0.90474016 -0.063773258 -0.49512122 -456.96833 0 3800 -456.96834 -456.96834 -0.20048057 2.4301336 -5.0494573 2.017882 -456.96834 0 3900 -456.96834 -456.96834 -4.9309516 -4.2407505 -5.7425392 -4.8095649 -456.96834 0 4000 -456.96834 -456.96834 -0.067016206 0.57883602 -0.31004505 -0.46983959 -456.96834 0 4100 -456.96834 -456.96834 -0.080385629 -0.05084081 -0.097811182 -0.092504896 -456.96834 0 4200 -456.96834 -456.96834 -0.00065861688 -0.00018971316 0.0038307977 -0.0056169352 -456.96834 0 4254 -456.96834 -456.96834 -0.038999789 -0.025394132 -0.030824497 -0.060780738 -456.96834 0 Loop time of 22.6603 on 1 procs for 1967 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 = -455.048307249 -456.968336999 -456.968336999 Force two-norm initial, final = 19.1691 5.99025e-05 Force max component initial, final = 15.1631 4.97003e-05 Final line search alpha, max atom move = 1 4.97003e-05 Iterations, force evaluations = 1967 3933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.592 | 17.592 | 17.592 | 0.0 | 77.63 Neigh | 2.6817 | 2.6817 | 2.6817 | 0.0 | 11.83 Comm | 0.77262 | 0.77262 | 0.77262 | 0.0 | 3.41 Output | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.614 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 526 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4254 -456.94248 -456.94248 -920.43182 -421.38822 -653.71766 -1686.1896 -456.94248 0 4300 -456.94439 -456.94439 14.090076 -73.186886 120.84365 -5.3865393 -456.94439 0 4400 -456.94474 -456.94474 -10.394986 -17.154119 -1.1448375 -12.886001 -456.94474 0 4500 -456.94475 -456.94475 -1.392002 0.27242537 -7.227448 2.7790166 -456.94475 0 4600 -456.94475 -456.94475 0.16839473 1.3550099 -0.45835793 -0.39146777 -456.94475 0 4700 -456.94475 -456.94475 -0.20038359 -0.3681465 -0.082889631 -0.15011464 -456.94475 0 4800 -456.94475 -456.94475 -0.01030128 -0.048532278 -0.028064876 0.045693314 -456.94475 0 4836 -456.94475 -456.94475 -0.081344882 -0.112456 -0.12195322 -0.0096254196 -456.94475 0 Loop time of 6.28549 on 1 procs for 582 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 = -456.942482021 -456.944751778 -456.944751778 Force two-norm initial, final = 1.52249 0.00013679 Force max component initial, final = 1.37884 9.96829e-05 Final line search alpha, max atom move = 1 9.96829e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2259 | 5.2259 | 5.2259 | 0.0 | 83.14 Neigh | 0.32241 | 0.32241 | 0.32241 | 0.0 | 5.13 Comm | 0.23314 | 0.23314 | 0.23314 | 0.0 | 3.71 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.02 Other | | 0.5026 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 76 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4836 -456.57191 -456.57191 606.41271 -5655.6096 4334.5641 3140.2837 -456.57191 0 4900 -456.60572 -456.60572 -126.59608 -213.63778 -39.318446 -126.83201 -456.60572 0 5000 -456.60628 -456.60628 -3.697907 -2.2408521 -7.7516735 -1.1011952 -456.60628 0 5100 -456.60629 -456.60629 -0.56099226 0.57357996 -2.5130241 0.25646735 -456.60629 0 5200 -456.60629 -456.60629 0.13735273 0.12052791 0.08412008 0.20741021 -456.60629 0 5300 -456.60629 -456.60629 0.25351147 0.1103658 0.10635088 0.54381773 -456.60629 0 5400 -456.60629 -456.60629 0.037793434 0.040510123 0.18120053 -0.10833035 -456.60629 0 5500 -456.60629 -456.60629 0.071528919 0.39682121 -0.092798902 -0.089435549 -456.60629 0 5600 -456.60629 -456.60629 0.0013892806 0.012727737 -0.0095453886 0.0009854936 -456.60629 0 5700 -456.60629 -456.60629 0.00052041546 0.000491833 0.00059198904 0.00047742435 -456.60629 0 5800 -456.60629 -456.60629 4.7343568e-06 6.2698896e-06 3.6324805e-06 4.3007003e-06 -456.60629 0 5900 -456.60629 -456.60629 1.2208428e-07 1.7153592e-07 5.3436769e-08 1.4128014e-07 -456.60629 0 5921 -456.60629 -456.60629 6.7105667e-08 3.1542731e-08 1.9714842e-08 1.5005943e-07 -456.60629 0 Loop time of 11.625 on 1 procs for 1085 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 = -456.571911535 -456.606292418 -456.606292418 Force two-norm initial, final = 6.43517 1.31763e-10 Force max component initial, final = 4.62237 1.22581e-10 Final line search alpha, max atom move = 1 1.22581e-10 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5616 | 9.5616 | 9.5616 | 0.0 | 82.25 Neigh | 0.56711 | 0.56711 | 0.56711 | 0.0 | 4.88 Comm | 0.37996 | 0.37996 | 0.37996 | 0.0 | 3.27 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.022682 | 0.022682 | 0.022682 | 0.0 | 0.20 Other | | 1.093 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 97 Dangerous builds = 54 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5921 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5921 -456.60608 -456.60608 32.072202 54.490353 1.3610473 40.365206 -456.60608 0 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 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 : 5921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5921 -456.60608 -456.60608 32.072202 54.490353 1.3610473 40.365206 -456.60608 0 6000 -456.60608 -456.60608 -0.19730819 -0.20718985 -2.925536 2.5408013 -456.60608 0 6100 -456.60608 -456.60608 0.77281338 1.393038 -0.11833415 1.0437363 -456.60608 0 6200 -456.60608 -456.60608 -0.12299082 -0.18998745 0.3303001 -0.50928512 -456.60608 0 6300 -456.60608 -456.60608 -0.10363327 -0.091630177 -0.080982573 -0.13828705 -456.60608 0 6400 -456.60608 -456.60608 -5.4003671e-06 6.0025109e-06 -2.1987848e-05 -2.157642e-07 -456.60608 0 6500 -456.60608 -456.60608 1.4888855e-07 3.1623485e-07 9.6378563e-09 1.2079296e-07 -456.60608 0 6570 -456.60608 -456.60608 -1.6970968e-08 -1.856286e-08 -2.7132392e-08 -5.2176521e-09 -456.60608 0 Loop time of 6.64913 on 1 procs for 649 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 = -456.606078348 -456.606083416 -456.606083416 Force two-norm initial, final = 0.0560656 2.80295e-11 Force max component initial, final = 0.044554 2.21854e-11 Final line search alpha, max atom move = 1 2.21854e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8104 | 5.8104 | 5.8104 | 0.0 | 87.39 Neigh | 0.0050781 | 0.0050781 | 0.0050781 | 0.0 | 0.08 Comm | 0.17298 | 0.17298 | 0.17298 | 0.0 | 2.60 Output | 0.020986 | 0.020986 | 0.020986 | 0.0 | 0.32 Modify | 0.0015659 | 0.0015659 | 0.0015659 | 0.0 | 0.02 Other | | 0.6382 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6570 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6570 -456.60603 -456.60603 0.082242855 -0.65197274 0.41573877 0.48296253 -456.60603 0 Loop time of 1.19209e-06 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 | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 6570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6570 -456.60603 -456.60603 0.082242855 -0.65197274 0.41573877 0.48296253 -456.60603 0 6600 -456.60603 -456.60603 -0.48046934 -0.68068215 -0.36033154 -0.40039433 -456.60603 0 6700 -456.60603 -456.60603 -0.00028701278 0.0028518877 -0.002352898 -0.001360028 -456.60603 0 6800 -456.60603 -456.60603 -1.3572552e-05 -1.2149604e-05 -1.5122465e-05 -1.3445587e-05 -456.60603 0 6900 -456.60603 -456.60603 4.1120157e-09 6.2713139e-08 4.923821e-09 -5.5300913e-08 -456.60603 0 6992 -456.60603 -456.60603 -1.3219186e-09 -1.3640996e-09 7.8156859e-09 -1.0417342e-08 -456.60603 0 Loop time of 4.31002 on 1 procs for 422 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 = -456.606034153 -456.606034202 -456.606034202 Force two-norm initial, final = 0.00144799 1.70104e-11 Force max component initial, final = 0.000534344 8.51788e-12 Final line search alpha, max atom move = 1 8.51788e-12 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7279 | 3.7279 | 3.7279 | 0.0 | 86.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16607 | 0.16607 | 0.16607 | 0.0 | 3.85 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.02 Other | | 0.4151 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6992 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6992 -456.60611 -456.60611 -0.17519752 0.76739224 -0.52531716 -0.76766764 -456.60611 0 Loop time of 1.19209e-06 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 | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 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 : 6992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6992 -456.60611 -456.60611 -0.17519752 0.76739224 -0.52531716 -0.76766764 -456.60611 0 7000 -456.60611 -456.60611 -0.71421547 -0.2619489 -0.40458323 -1.4761143 -456.60611 0 7100 -456.60611 -456.60611 -0.017633855 0.080930898 0.0092466016 -0.14307907 -456.60611 0 7200 -456.60611 -456.60611 0.084586817 0.11033177 0.13807693 0.0053517515 -456.60611 0 7231 -456.60611 -456.60611 -0.036185809 -0.02136667 -0.03131885 -0.055871907 -456.60611 0 Loop time of 2.47573 on 1 procs for 239 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 = -456.606113059 -456.606113108 -456.606113108 Force two-norm initial, final = 0.00159004 6.78628e-05 Force max component initial, final = 0.000627694 4.56845e-05 Final line search alpha, max atom move = 1 4.56845e-05 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2282 | 2.2282 | 2.2282 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033108 | 0.033108 | 0.033108 | 0.0 | 1.34 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.02 Other | | 0.2138 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7231 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7231 -456.60606 -456.60606 0.083659022 -0.58281108 0.3492145 0.48457365 -456.60606 0 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 7231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7231 -456.60606 -456.60606 0.083659022 -0.58281108 0.3492145 0.48457365 -456.60606 0 7251 -456.60606 -456.60606 0.040749014 0.0069075846 0.07776386 0.037575597 -456.60606 0 Loop time of 0.188695 on 1 procs for 20 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 = -456.606057628 -456.606057639 -456.606057639 Force two-norm initial, final = 0.000929591 8.70507e-05 Force max component initial, final = 0.000476544 6.35847e-05 Final line search alpha, max atom move = 1 6.35847e-05 Iterations, force evaluations = 20 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18456 | 0.18456 | 0.18456 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.02 Other | | 0.003032 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7251 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7251 -456.60603 -456.60603 0.096240214 -0.19971775 0.22304596 0.26539244 -456.60603 0 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 7251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7251 -456.60603 -456.60603 0.096240214 -0.19971775 0.22304596 0.26539244 -456.60603 0 7300 -456.60603 -456.60603 0.16855703 0.036118185 0.17796778 0.29158512 -456.60603 0 7363 -456.60603 -456.60603 -0.021335761 -0.041305683 -0.023044902 0.00034330298 -456.60603 0 Loop time of 1.18168 on 1 procs for 112 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 = -456.606034186 -456.606034202 -456.606034202 Force two-norm initial, final = 0.000692394 4.17978e-05 Force max component initial, final = 0.000246112 3.37742e-05 Final line search alpha, max atom move = 1 3.37742e-05 Iterations, force evaluations = 112 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0848 | 1.0848 | 1.0848 | 0.0 | 91.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042692 | 0.042692 | 0.042692 | 0.0 | 3.61 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Other | | 0.05393 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7363 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7363 -456.60604 -456.60604 -0.030212304 0.10693887 -0.1130452 -0.084530584 -456.60604 0 Loop time of 1.90735e-06 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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 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 : 7363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7363 -456.60604 -456.60604 -0.030212304 0.10693887 -0.1130452 -0.084530584 -456.60604 0 7400 -456.60604 -456.60604 -0.0078545042 -0.018382384 0.015763769 -0.020944898 -456.60604 0 7500 -456.60604 -456.60604 1.9643648e-05 0.00025742717 -0.00043241923 0.00023392301 -456.60604 0 7524 -456.60604 -456.60604 8.1377466e-05 0.00036322733 -0.00031581396 0.00019671903 -456.60604 0 Loop time of 1.64651 on 1 procs for 161 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 = -456.606042782 -456.606042794 -456.606042794 Force two-norm initial, final = 0.000632952 4.52029e-07 Force max component initial, final = 0.000251331 2.96998e-07 Final line search alpha, max atom move = 1 2.96998e-07 Iterations, force evaluations = 161 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3552 | 1.3552 | 1.3552 | 0.0 | 82.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049294 | 0.049294 | 0.049294 | 0.0 | 2.99 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.02 Other | | 0.2416 | | | 14.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7524 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7524 -456.60603 -456.60603 0.012581212 -0.11819446 0.07415112 0.08178698 -456.60603 0 Loop time of 2.14577e-06 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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 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 : 7524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7524 -456.60603 -456.60603 0.012581212 -0.11819446 0.07415112 0.08178698 -456.60603 0 7600 -456.60603 -456.60603 0.0022065739 -0.0012124879 0.0028490683 0.0049831414 -456.60603 0 7663 -456.60603 -456.60603 4.1860095e-06 4.955382e-05 -2.7431512e-05 -9.5642795e-06 -456.60603 0 Loop time of 1.4549 on 1 procs for 139 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.606034491 -456.606034494 -456.606034494 Force two-norm initial, final = 0.000336295 1.57559e-07 Force max component initial, final = 0.000129674 4.05184e-08 Final line search alpha, max atom move = 1 4.05184e-08 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3147 | 1.3147 | 1.3147 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027716 | 0.027716 | 0.027716 | 0.0 | 1.91 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.02 Other | | 0.1121 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7663 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7663 -456.60603 -456.60603 -0.0035867454 -0.02979619 0.01562281 0.0034131437 -456.60603 0 Loop time of 1.90735e-06 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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 7663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7663 -456.60603 -456.60603 -0.0035867454 -0.02979619 0.01562281 0.0034131437 -456.60603 0 7700 -456.60603 -456.60603 0.0055942071 0.0265155 0.0041941802 -0.013927059 -456.60603 0 7800 -456.60603 -456.60603 4.5565736e-05 -0.00054730356 0.0001521758 0.00053182497 -456.60603 0 7900 -456.60603 -456.60603 8.2651309e-07 6.4915743e-06 2.6248187e-06 -6.6368537e-06 -456.60603 0 7985 -456.60603 -456.60603 -1.2684293e-08 1.6149817e-08 -7.9811697e-09 -4.6221526e-08 -456.60603 0 Loop time of 3.23811 on 1 procs for 322 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 = -456.606034199 -456.606034202 -456.606034202 Force two-norm initial, final = 0.000309196 5.67013e-11 Force max component initial, final = 0.000121819 3.77937e-11 Final line search alpha, max atom move = 1 3.77937e-11 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8549 | 2.8549 | 2.8549 | 0.0 | 88.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078987 | 0.078987 | 0.078987 | 0.0 | 2.44 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.02 Other | | 0.3035 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7985 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7985 -456.60604 -456.60604 -0.019681914 0.058866503 -0.04316645 -0.074745796 -456.60604 0 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 7985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7985 -456.60604 -456.60604 -0.019681914 0.058866503 -0.04316645 -0.074745796 -456.60604 0 8000 -456.60604 -456.60604 -0.05080617 -0.18263591 -0.072254411 0.10247181 -456.60604 0 8100 -456.60604 -456.60604 -0.00013687712 -0.0010116831 0.00049873519 0.00010231659 -456.60604 0 8101 -456.60604 -456.60604 -1.6073478e-06 3.5790279e-05 7.3255001e-05 -0.00011386732 -456.60604 0 Loop time of 1.20387 on 1 procs for 116 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 = -456.606041914 -456.606041917 -456.606041917 Force two-norm initial, final = 0.000319935 1.55592e-07 Force max component initial, final = 0.000121228 9.31052e-08 Final line search alpha, max atom move = 1 9.31052e-08 Iterations, force evaluations = 116 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0119 | 1.0119 | 1.0119 | 0.0 | 84.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043517 | 0.043517 | 0.043517 | 0.0 | 3.61 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Other | | 0.1481 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8101 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8101 -456.60604 -456.60604 0.011854814 -0.040506606 0.029023379 0.047047671 -456.60604 0 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 8101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8101 -456.60604 -456.60604 0.011854814 -0.040506606 0.029023379 0.047047671 -456.60604 0 8135 -456.60604 -456.60604 0.0037704763 0.0016360347 -0.030985605 0.040660999 -456.60604 0 Loop time of 0.377881 on 1 procs for 34 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 = -456.606037058 -456.606037058 -456.606037058 Force two-norm initial, final = 0.000164194 4.25537e-05 Force max component initial, final = 6.16055e-05 3.3247e-05 Final line search alpha, max atom move = 1 3.3247e-05 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34933 | 0.34933 | 0.34933 | 0.0 | 92.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017774 | 0.0017774 | 0.0017774 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Other | | 0.02671 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8135 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8135 -456.60603 -456.60603 0.011604333 -0.016729136 -0.016739077 0.068281213 -456.60603 0 Loop time of 1.90735e-06 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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 8135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8135 -456.60603 -456.60603 0.011604333 -0.016729136 -0.016739077 0.068281213 -456.60603 0 8200 -456.60603 -456.60603 -0.00088417554 0.00079448471 -0.003845901 0.00039888963 -456.60603 0 8300 -456.60603 -456.60603 -8.8305041e-06 -5.8693915e-05 -0.00017745007 0.00020965247 -456.60603 0 8400 -456.60603 -456.60603 6.3253333e-07 7.3282117e-07 8.4476431e-07 3.2001451e-07 -456.60603 0 8433 -456.60603 -456.60603 -1.004771e-08 -4.8552165e-08 -3.3738668e-08 5.2147705e-08 -456.60603 0 Loop time of 2.90135 on 1 procs for 298 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 = -456.606034201 -456.606034202 -456.606034202 Force two-norm initial, final = 0.00016513 6.90195e-11 Force max component initial, final = 5.96301e-05 4.26393e-11 Final line search alpha, max atom move = 1 4.26393e-11 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5672 | 2.5672 | 2.5672 | 0.0 | 88.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035674 | 0.035674 | 0.035674 | 0.0 | 1.23 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.00 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.02 Other | | 0.2978 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8433 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8433 -456.60603 -456.60603 0.0038109185 0.0038137281 -0.00045830706 0.0080773346 -456.60603 0 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 8433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8433 -456.60603 -456.60603 0.0038109185 0.0038137281 -0.00045830706 0.0080773346 -456.60603 0 8500 -456.60603 -456.60603 -0.0091380599 -0.0089892339 -0.0055409675 -0.012883978 -456.60603 0 8600 -456.60603 -456.60603 -6.2422274e-06 -1.9511662e-05 -1.042843e-05 1.121341e-05 -456.60603 0 8700 -456.60603 -456.60603 -1.2879766e-07 -1.4562755e-07 -3.0230755e-07 6.1542113e-08 -456.60603 0 8776 -456.60603 -456.60603 -1.0739987e-08 -1.8523716e-08 -1.3577714e-08 -1.1853104e-10 -456.60603 0 Loop time of 3.28552 on 1 procs for 343 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 = -456.606033346 -456.606033347 -456.606033347 Force two-norm initial, final = 0.000154113 1.92226e-11 Force max component initial, final = 5.99212e-05 1.51462e-11 Final line search alpha, max atom move = 1 1.51462e-11 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8492 | 2.8492 | 2.8492 | 0.0 | 86.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12768 | 0.12768 | 0.12768 | 0.0 | 3.89 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.02 Other | | 0.3078 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8776 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8776 -456.60603 -456.60603 -0.00021182984 0.025991825 -0.015162465 -0.011464849 -456.60603 0 Loop time of 1.19209e-06 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 | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 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 : 8776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8776 -456.60603 -456.60603 -0.00021182984 0.025991825 -0.015162465 -0.011464849 -456.60603 0 8800 -456.60603 -456.60603 -0.0080558309 -0.0073160707 -0.0082687557 -0.0085826663 -456.60603 0 8900 -456.60603 -456.60603 -0.0001213584 -0.00016320778 -0.00017221221 -2.8655213e-05 -456.60603 0 Loop time of 1.20065 on 1 procs for 124 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.606034493 -456.606034494 -456.606034494 Force two-norm initial, final = 0.000156276 2.24243e-07 Force max component initial, final = 6.18834e-05 1.40812e-07 Final line search alpha, max atom move = 1 1.40812e-07 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0165 | 1.0165 | 1.0165 | 0.0 | 84.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10426 | 0.10426 | 0.10426 | 0.0 | 8.68 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Other | | 0.07966 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8900 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8900 -456.60603 -456.60603 0.00048841657 -0.01593641 0.009250732 0.0081509275 -456.60603 0 Loop time of 2.14577e-06 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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 8900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8900 -456.60603 -456.60603 0.00048841657 -0.01593641 0.009250732 0.0081509275 -456.60603 0 8904 -456.60603 -456.60603 0.0045768943 0.0037326677 0.011799617 -0.0018016021 -456.60603 0 Loop time of 0.0481122 on 1 procs for 4 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.60603367 -456.60603367 -456.60603367 Force two-norm initial, final = 7.87868e-05 2.92832e-05 Force max component initial, final = 3.11945e-05 1.00515e-05 Final line search alpha, max atom move = 1 1.00515e-05 Iterations, force evaluations = 4 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047226 | 0.047226 | 0.047226 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.02 Other | | 0.0006344 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8904 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8904 -456.60603 -456.60603 0.0041812527 -0.006497359 0.017547485 0.0014936319 -456.60603 0 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 8904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8904 -456.60603 -456.60603 0.0041812527 -0.006497359 0.017547485 0.0014936319 -456.60603 0 8953 -456.60603 -456.60603 -0.001924988 -0.0016872456 -0.0021511928 -0.0019365257 -456.60603 0 Loop time of 0.493459 on 1 procs for 49 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.606033346 -456.606033347 -456.606033347 Force two-norm initial, final = 8.28936e-05 7.05862e-06 Force max component initial, final = 3.18964e-05 2.61098e-06 Final line search alpha, max atom move = 1 2.61098e-06 Iterations, force evaluations = 49 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3895 | 0.3895 | 0.3895 | 0.0 | 78.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039316 | 0.039316 | 0.039316 | 0.0 | 7.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Other | | 0.06454 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8953 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8953 -456.60603 -456.60603 -0.0033265829 -0.0063714197 -8.0337035e-05 -0.003527992 -456.60603 0 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 8953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8953 -456.60603 -456.60603 -0.0033265829 -0.0063714197 -8.0337035e-05 -0.003527992 -456.60603 0 9000 -456.60603 -456.60603 -0.0006916215 -0.0020312733 0.00012998437 -0.00017357552 -456.60603 0 9100 -456.60603 -456.60603 -2.9933711e-06 -5.5414188e-06 -6.2329908e-06 2.7942965e-06 -456.60603 0 9159 -456.60603 -456.60603 -1.6955195e-08 5.3035697e-09 6.2092829e-09 -6.2378436e-08 -456.60603 0 Loop time of 1.99622 on 1 procs for 206 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 = -456.606033524 -456.606033524 -456.606033524 Force two-norm initial, final = 7.79466e-05 5.2468e-11 Force max component initial, final = 3.03716e-05 5.10046e-11 Final line search alpha, max atom move = 1 5.10046e-11 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6646 | 1.6646 | 1.6646 | 0.0 | 83.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071828 | 0.071828 | 0.071828 | 0.0 | 3.60 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.02 Other | | 0.2593 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9159 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9159 -456.60603 -456.60603 0.00082674829 0.00164777 -0.00057499077 0.0014074657 -456.60603 0 Loop time of 1.90735e-06 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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 9159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9159 -456.60603 -456.60603 0.00082674829 0.00164777 -0.00057499077 0.0014074657 -456.60603 0 9200 -456.60603 -456.60603 -0.0020383407 -0.017888351 -0.012867146 0.024640475 -456.60603 0 9300 -456.60603 -456.60603 -8.8186692e-07 -9.0655578e-07 -7.5842566e-07 -9.8061933e-07 -456.60603 0 9400 -456.60603 -456.60603 3.6600749e-09 6.5462609e-09 1.7585167e-09 2.6754471e-09 -456.60603 0 9447 -456.60603 -456.60603 -2.4794494e-09 6.9892893e-09 -7.5429699e-09 -6.8846678e-09 -456.60603 0 Loop time of 2.78561 on 1 procs for 288 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.606033373 -456.606033373 -456.606033373 Force two-norm initial, final = 3.85291e-05 1.16705e-11 Force max component initial, final = 1.50418e-05 6.16762e-12 Final line search alpha, max atom move = 1 6.16762e-12 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3923 | 2.3923 | 2.3923 | 0.0 | 85.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11682 | 0.11682 | 0.11682 | 0.0 | 4.19 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.02 Other | | 0.2758 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9447 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9447 -456.60603 -456.60603 0.00057534001 0.0030339026 -0.0014940167 0.00018613417 -456.60603 0 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 9447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9447 -456.60603 -456.60603 0.00057534001 0.0030339026 -0.0014940167 0.00018613417 -456.60603 0 9487 -456.60603 -456.60603 -7.2693938e-05 -8.1568454e-05 -9.3413286e-05 -4.3100075e-05 -456.60603 0 Loop time of 0.39705 on 1 procs for 40 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -456.606033347 -456.606033347 -456.606033347 Force two-norm initial, final = 3.85882e-05 1.25343e-06 Force max component initial, final = 1.51644e-05 5.66471e-07 Final line search alpha, max atom move = 0.5 2.83236e-07 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36857 | 0.36857 | 0.36857 | 0.0 | 92.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021405 | 0.0021405 | 0.0021405 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Other | | 0.02627 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9487 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9487 -456.60603 -456.60603 0.00025123383 0.0043384204 -0.0025064077 -0.0010783112 -456.60603 0 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 9487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9487 -456.60603 -456.60603 0.00025123383 0.0043384204 -0.0025064077 -0.0010783112 -456.60603 0 9500 -456.60603 -456.60603 0.010791146 -0.0088182801 0.040892305 0.00029941206 -456.60603 0 Loop time of 0.120184 on 1 procs for 13 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.606033446 -456.606033446 -456.606033446 Force two-norm initial, final = 3.86113e-05 3.43767e-05 Force max component initial, final = 1.52385e-05 3.34362e-05 Final line search alpha, max atom move = 1 3.34362e-05 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1175 | 0.1175 | 0.1175 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.02 Other | | 0.001963 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9500 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9500 -456.60603 -456.60603 0.010660663 -0.011201801 0.042213871 0.0009699182 -456.60603 0 Loop time of 2.14577e-06 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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 9500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9500 -456.60603 -456.60603 0.010660663 -0.011201801 0.042213871 0.0009699182 -456.60603 0 9600 -456.60603 -456.60603 -3.8633433e-06 1.7474151e-05 -2.825299e-05 -8.1119083e-07 -456.60603 0 9700 -456.60603 -456.60603 -3.4997792e-09 -6.5634413e-09 3.3921563e-09 -7.3280526e-09 -456.60603 0 Loop time of 1.92974 on 1 procs for 200 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.606033381 -456.606033381 -456.606033381 Force two-norm initial, final = 4.06696e-05 1.03272e-11 Force max component initial, final = 3.45168e-05 5.99188e-12 Final line search alpha, max atom move = 1 5.99188e-12 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7258 | 1.7258 | 1.7258 | 0.0 | 89.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046992 | 0.046992 | 0.046992 | 0.0 | 2.44 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.02 Other | | 0.1565 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9700 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9700 -456.60603 -456.60603 -0.00019332761 -0.0020370669 0.001091868 0.00036521614 -456.60603 0 Loop time of 2.14577e-06 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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 9700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9700 -456.60603 -456.60603 -0.00019332761 -0.0020370669 0.001091868 0.00036521614 -456.60603 0 9706 -456.60603 -456.60603 -0.0086095805 -0.0076322554 -0.010494929 -0.0077015573 -456.60603 0 Loop time of 0.0517299 on 1 procs for 6 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.606033347 -456.606033347 -456.606033347 Force two-norm initial, final = 1.93415e-05 1.30471e-05 Force max component initial, final = 7.62823e-06 8.58133e-06 Final line search alpha, max atom move = 1 8.58133e-06 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050429 | 0.050429 | 0.050429 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.03 Other | | 0.0009587 | | | 1.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9706 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9706 -456.60603 -456.60603 -0.0088657494 -0.009322836 -0.0096327789 -0.0076416333 -456.60603 0 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 9706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9706 -456.60603 -456.60603 -0.0088657494 -0.009322836 -0.0096327789 -0.0076416333 -456.60603 0 9718 -456.60603 -456.60603 0.00030925932 0.0040104545 0.0036776857 -0.0067603623 -456.60603 0 Loop time of 0.139104 on 1 procs for 12 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.606033344 -456.606033344 -456.606033344 Force two-norm initial, final = 2.34191e-05 7.94897e-06 Force max component initial, final = 7.87638e-06 5.5277e-06 Final line search alpha, max atom move = 1 5.5277e-06 Iterations, force evaluations = 12 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13656 | 0.13656 | 0.13656 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.02 Other | | 0.001834 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9718 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9718 -456.60603 -456.60603 -9.7668907e-06 0.0026664145 0.0043100769 -0.0070057921 -456.60603 0 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 9718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9718 -456.60603 -456.60603 -9.7668907e-06 0.0026664145 0.0043100769 -0.0070057921 -456.60603 0 9800 -456.60603 -456.60603 -6.0305283e-06 -4.5630885e-05 -3.1434501e-05 5.8973802e-05 -456.60603 0 9900 -456.60603 -456.60603 4.4148783e-08 6.3715228e-08 6.3369914e-08 5.3612066e-09 -456.60603 0 9921 -456.60603 -456.60603 7.2495681e-08 5.9814141e-08 3.6500867e-08 1.2117204e-07 -456.60603 0 Loop time of 1.97597 on 1 procs for 203 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 = -456.606033373 -456.606033373 -456.606033373 Force two-norm initial, final = 2.0795e-05 1.21593e-10 Force max component initial, final = 7.57056e-06 9.9078e-11 Final line search alpha, max atom move = 1 9.9078e-11 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6771 | 1.6771 | 1.6771 | 0.0 | 84.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071725 | 0.071725 | 0.071725 | 0.0 | 3.63 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.02 Other | | 0.2266 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9921 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9921 -456.60603 -456.60603 0.00016746285 0.00062866223 -0.00028736607 0.00016109238 -456.60603 0 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 9921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9921 -456.60603 -456.60603 0.00016746285 0.00062866223 -0.00028736607 0.00016109238 -456.60603 0 10000 -456.60603 -456.60603 -1.8386707e-06 1.8512321e-05 -2.4700884e-05 6.7255101e-07 -456.60603 0 10100 -456.60603 -456.60603 -6.8157061e-09 8.2103533e-10 -2.5611363e-08 4.3432094e-09 -456.60603 0 10136 -456.60603 -456.60603 1.7012093e-09 3.8964151e-09 3.2009125e-09 -1.9936997e-09 -456.60603 0 Loop time of 2.07769 on 1 procs for 215 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.606033355 -456.606033355 -456.606033355 Force two-norm initial, final = 9.63927e-06 6.16546e-12 Force max component initial, final = 3.77961e-06 3.18596e-12 Final line search alpha, max atom move = 1 3.18596e-12 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8337 | 1.8337 | 1.8337 | 0.0 | 88.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05193 | 0.05193 | 0.05193 | 0.0 | 2.50 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.02 Other | | 0.1914 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10136 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10136 -456.60603 -456.60603 0.00015167836 0.00071523959 -0.00034483776 8.4633254e-05 -456.60603 0 Loop time of 2.14577e-06 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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 10136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10136 -456.60603 -456.60603 0.00015167836 0.00071523959 -0.00034483776 8.4633254e-05 -456.60603 0 10200 -456.60603 -456.60603 3.3392893e-07 -1.9597571e-06 3.3030316e-06 -3.4148766e-07 -456.60603 0 10300 -456.60603 -456.60603 -4.0335307e-09 -7.4674678e-11 -5.4376502e-09 -6.5882672e-09 -456.60603 0 10358 -456.60603 -456.60603 -1.1084687e-08 -2.3928056e-08 -1.4029029e-10 -9.1857141e-09 -456.60603 0 Loop time of 2.14192 on 1 procs for 222 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.606033344 -456.606033344 -456.606033344 Force two-norm initial, final = 9.64416e-06 2.44823e-11 Force max component initial, final = 3.78728e-06 1.95651e-11 Final line search alpha, max atom move = 1 1.95651e-11 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9005 | 1.9005 | 1.9005 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12984 | 0.12984 | 0.12984 | 0.0 | 6.06 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.00 Modify | 0.020837 | 0.020837 | 0.020837 | 0.0 | 0.97 Other | | 0.09062 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10358 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10358 -456.60603 -456.60603 0.00013595151 0.00080184486 -0.00040227933 8.2890013e-06 -456.60603 0 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 10358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10358 -456.60603 -456.60603 0.00013595151 0.00080184486 -0.00040227933 8.2890013e-06 -456.60603 0 10400 -456.60603 -456.60603 0.00016585752 0.0012922201 -0.0021025532 0.0013079056 -456.60603 0 10500 -456.60603 -456.60603 1.659777e-07 1.9582059e-07 8.2329609e-08 2.1978291e-07 -456.60603 0 10555 -456.60603 -456.60603 1.6393964e-08 5.2632346e-09 2.0095542e-08 2.3823116e-08 -456.60603 0 Loop time of 1.90759 on 1 procs for 197 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 = -456.606033342 -456.606033342 -456.606033342 Force two-norm initial, final = 9.65026e-06 2.74152e-11 Force max component initial, final = 3.79494e-06 1.94793e-11 Final line search alpha, max atom move = 1 1.94793e-11 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6389 | 1.6389 | 1.6389 | 0.0 | 85.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051103 | 0.051103 | 0.051103 | 0.0 | 2.68 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.020751 | 0.020751 | 0.020751 | 0.0 | 1.09 Other | | 0.1968 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10555 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10555 -456.60603 -456.60603 0.0001202652 0.00088850726 -0.00045969716 -6.8014494e-05 -456.60603 0 Loop time of 2.14577e-06 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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 10555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10555 -456.60603 -456.60603 0.0001202652 0.00088850726 -0.00045969716 -6.8014494e-05 -456.60603 0 10600 -456.60603 -456.60603 3.7514602e-05 -0.00019938736 -4.3460087e-05 0.00035539125 -456.60603 0 10700 -456.60603 -456.60603 -7.7712802e-09 -2.7042744e-08 -3.225389e-09 6.9542921e-09 -456.60603 0 10800 -456.60603 -456.60603 1.4268246e-08 -1.0592849e-08 1.7162886e-08 3.6234702e-08 -456.60603 0 10837 -456.60603 -456.60603 -5.3987469e-09 -4.2774516e-09 -6.4789501e-09 -5.4398391e-09 -456.60603 0 Loop time of 2.70838 on 1 procs for 282 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 = -456.606033347 -456.606033347 -456.606033347 Force two-norm initial, final = 9.65755e-06 9.84445e-12 Force max component initial, final = 3.80261e-06 5.2976e-12 Final line search alpha, max atom move = 1 5.2976e-12 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4349 | 2.4349 | 2.4349 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11245 | 0.11245 | 0.11245 | 0.0 | 4.15 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.02 Other | | 0.1603 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10837 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10837 -456.60603 -456.60603 -5.8161693e-05 -0.00045510396 0.00023704594 4.3572933e-05 -456.60603 0 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 10837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10837 -456.60603 -456.60603 -5.8161693e-05 -0.00045510396 0.00023704594 4.3572933e-05 -456.60603 0 10871 -456.60603 -456.60603 -4.3141974e-06 -0.00022016381 -0.0001590763 0.00036629752 -456.60603 0 Loop time of 0.329935 on 1 procs for 34 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 = -456.606033343 -456.606033343 -456.606033343 Force two-norm initial, final = 4.82979e-06 3.91999e-07 Force max component initial, final = 1.90226e-06 2.99508e-07 Final line search alpha, max atom move = 1 2.99508e-07 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28635 | 0.28635 | 0.28635 | 0.0 | 86.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01806 | 0.01806 | 0.01806 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Other | | 0.02545 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10871 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10871 -456.60603 -456.60603 -6.6398724e-05 -0.00065360579 6.3617363e-05 0.00039079226 -456.60603 0 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 10871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10871 -456.60603 -456.60603 -6.6398724e-05 -0.00065360579 6.3617363e-05 0.00039079226 -456.60603 0 10900 -456.60603 -456.60603 3.0509928e-05 -0.00039303991 0.00046222783 2.2341862e-05 -456.60603 0 11000 -456.60603 -456.60603 8.4688584e-09 3.6235358e-09 8.761942e-09 1.3021097e-08 -456.60603 0 11100 -456.60603 -456.60603 -2.5553079e-10 1.0504269e-09 -4.708506e-10 -1.3461687e-09 -456.60603 0 11101 -456.60603 -456.60603 3.8699595e-09 1.7208145e-09 3.5821166e-09 6.3069473e-09 -456.60603 0 Loop time of 2.19393 on 1 procs for 230 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.606033342 -456.606033342 -456.606033342 Force two-norm initial, final = 4.85344e-06 6.6369e-12 Force max component initial, final = 1.90047e-06 5.15696e-12 Final line search alpha, max atom move = 1 5.15696e-12 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9108 | 1.9108 | 1.9108 | 0.0 | 87.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089351 | 0.089351 | 0.089351 | 0.0 | 4.07 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.02 Other | | 0.1932 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:02:01 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 ***********************************************************