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